diff --git a/psp/AmorphousBuilder2.py b/psp/AmorphousBuilder2.py deleted file mode 100755 index 8ac50a2..0000000 --- a/psp/AmorphousBuilder2.py +++ /dev/null @@ -1,569 +0,0 @@ -import numpy as np -import pandas as pd -import psp.MD_lib as MDlib -import time -import os -import psp.PSP_lib as bd -from openbabel import openbabel as ob -import glob -import psp.output_lib as lib -from tqdm import tqdm -from LigParGenPSP import Converter -import psp.CopolymerBuilder as cob -import random - -obConversion = ob.OBConversion() - - -class Builder: - def __init__( - self, - Dataframe, - ID_col="ID", - SMILES_col="smiles", - LeftCap="LeftCap", - RightCap="RightCap", - Nunits_col='Nunits', - Mwt_col='Mwt_polymer', - define_BB_col='define_BB', - Loop_col='Loop', - NumMole="Num", - NumModel=1, - OutFile="amor_model", - OutDir="amorphous_models", - OutDir_xyz="copolymer_models", - density=0.65, - tol_dis=2.0, - box_type="c", - box_size=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0], - incr_per=0.4, - Output=['xyz'], - GAFF2_atom_typing='pysimm', - seed=None, - rdkit_conf_param={}, - NCores=0, - BondInfo=False, - ): - self.Dataframe = Dataframe - self.ID_col = ID_col - self.SMILES_col = SMILES_col - self.LeftCap = LeftCap - self.RightCap = RightCap - self.Nunits_col = Nunits_col - self.Mwt_col = Mwt_col - self.define_BB_col = define_BB_col - self.Loop_col = Loop_col - self.NumMole = NumMole - self.NumModel = NumModel - self.OutFile = OutFile - self.OutDir = os.path.join(OutDir, "") - self.OutDir_xyz = os.path.join(OutDir, OutDir_xyz, "") - self.OutDir_packmol = os.path.join(OutDir, "packmol", "") - self.OutDir_ligpargen = os.path.join(OutDir, "ligpargen", "") - self.OutDir_pysimm = os.path.join(OutDir, "pysimm", "") - self.density = density - self.tol_dis = tol_dis - self.box_type = box_type - self.box_size = box_size - self.incr_per = incr_per - self.Output = Output - self.GAFF2_atom_typing = GAFF2_atom_typing - self.seed = seed - self.rdkit_conf_param = rdkit_conf_param - self.NCores = NCores - self.BondInfo = BondInfo - - def Build(self): - start_1 = time.time() - lib.print_psp_info() # Print PSP info - lib.print_input("AmorphousBuilder", self.Dataframe) - if self.box_type == "c": - box_type_ = "Cubic" - else: - box_type_ = "Rectangular" - print(self.rdkit_conf_param) - - # NumConf = 1 - # if 'numConfs' in self.rdkit_conf_param.keys(): - # NumConf = int(self.rdkit_conf_param['numConfs']) - - print( - "\n", - "Additional information: ", - "\n", - "Number of models: ", - self.NumModel, - "\n", - "Density (g/cm3): ", - self.density, - "\n", - "Tolerance distance (angstrom): ", - self.tol_dis, - "\n", - "Box type: ", - box_type_, - "\n", - "Output directory: ", - self.OutDir, - "\n", - ) - - # location of directory for VASP inputs (polymers) and build a directory - bd.build_dir(self.OutDir) - bd.build_dir(self.OutDir_xyz) - - # PACKMOL - packmol_path = os.getenv("PACKMOL_EXEC") - # packmol_path = '/home/hari/.soft/packmol/packmol' - - xyz_gen_pd = pd.DataFrame() - - for i in self.Dataframe.index: - df = pd.DataFrame(self.Dataframe.loc[i]).T - - mol = cob.Builder( - df, - ID_col=self.ID_col, - SMILES_col=self.SMILES_col, - LeftCap=self.LeftCap, - RightCap=self.RightCap, - Nunits_col=self.Nunits_col, - Mwt_col=self.Mwt_col, - define_BB_col=self.define_BB_col, - Loop_col=self.Loop_col, - OutDir=self.OutDir_xyz, - NCores=self.NCores, - Output=['xyz', 'pdb', 'smi'], - seed=self.seed, - rdkit_conf_param=self.rdkit_conf_param, - ) - results = mol.Build() - - path_to_file = self.OutDir_xyz + df[self.ID_col].values[0] + '_C1.smi' - with open(path_to_file) as f: - contents = f.readlines() - smi = contents[0].split()[0] - - results['SMILES'] = smi - xyz_gen_pd = pd.concat([xyz_gen_pd, results]) - - if len(list(set(xyz_gen_pd["Result"].values))) != 1: - xyz_gen_pd.to_csv("molecules.csv") - print( - "Couldn't generate XYZ coordinates of molecules, check 'molecules.csv'" - ) - - XYZ_list, smi_list, NMol_list, NumConf_list = [], [], [], [] - for index, row in self.Dataframe.iterrows(): - # Get a list of filenames for XYZ coordinates - XYZ_list_ind = glob.glob(self.OutDir_xyz + str(row[self.ID_col]) + "*.pdb") - XYZ_list.append(XYZ_list_ind) - NumConf = len( - XYZ_list_ind - ) # Get number of conformer generated for each system - - # Get number of molecules for each conformer of molecules - NMol_list += [int(row[self.NumMole] / NumConf)] * NumConf - - # Get SMILES string for oligomers - smiles_each = xyz_gen_pd[xyz_gen_pd['ID'] == row['ID']]['SMILES'].values[0] - smi_list += [str(smiles_each)] * NumConf - - NumConf_list.append(NumConf) - - # Define boundary conditions - if max(self.box_size) == 0.0: # Box size is not provided - NMol_type = len(NMol_list) - Total_NMol = sum(NMol_list) - total_vol = 0 - for i in range(NMol_type): - molar_mass = MDlib.get_molar_mass(smi_list[i]) - total_vol += MDlib.get_vol(self.density, NMol_list[i], molar_mass) - self.box_size = MDlib.get_box_size( - total_vol, box_type=self.box_type, incr_per=self.incr_per - ) - - xmin, xmax, ymin, ymax, zmin, zmax = ( - self.box_size[0], - self.box_size[1], - self.box_size[2], - self.box_size[3], - self.box_size[4], - self.box_size[5], - ) - - fix_dis = self.tol_dis / 2 - - ind_mol_count = [0] * len(NumConf_list) - count_model = 0 - for model in tqdm(range(1, self.NumModel + 1), desc='Building models ...'): - if self.NumModel > 1: - print("MODEL ", model) - packmol_outdir_model = self.OutDir_packmol[:-1] + '_' + str(model) + "/" - bd.build_dir(packmol_outdir_model) - - XYZ_list_ind_model = [] - count_mol = 0 - for ind_list in XYZ_list: - if len(ind_list) >= (count_model + 1) * NumConf_list[count_mol]: - XYZ_list_ind_model.append( - ind_list[ - count_model - * NumConf_list[count_mol]: (count_model + 1) - * NumConf_list[count_mol] - ] - ) - else: - XYZ_list_ind_model.append( - random.sample(ind_list, NumConf_list[count_mol]) - ) - - count_mol += 1 - - XYZ_list_model = [ - item for sublist in XYZ_list_ind_model for item in sublist - ] - count_model += 1 - else: - bd.build_dir(self.OutDir_packmol) - - packmol_outdir_model = self.OutDir_packmol - XYZ_list_model = [item for sublist in XYZ_list for item in sublist] - # exit() - # PACKMOL input file - MDlib.gen_packmol_inp( - packmol_outdir_model, - self.tol_dis, - XYZ_list_model, - NMol_list, - xmin + fix_dis, - xmax - fix_dis, - ymin + fix_dis, - ymax - fix_dis, - zmin + fix_dis, - zmax - fix_dis, - ) - # PACKMOL calculation - command = ( - packmol_path + " < " + os.path.join(packmol_outdir_model, "packmol.inp") - ) - errout = MDlib.run_packmol( - command, os.path.join(packmol_outdir_model, "packmol.out") - ) - - if errout is not None: - print(" Error in packmol calculation") - exit() - elif ( - os.path.exists(os.path.join(packmol_outdir_model, "packmol.pdb")) - is False - ): - print(" Error in packmol calculation") - exit() - - mol = ob.OBMol() - obConversion = ob.OBConversion() - obConversion.SetInAndOutFormats("pdb", "mol2") - obConversion.ReadFile( - mol, os.path.join(packmol_outdir_model, "packmol.pdb") - ) - obConversion.WriteFile( - mol, os.path.join(packmol_outdir_model, "packmol.mol2") - ) - - packmol_xyz = MDlib.read_mol2_xyz( - os.path.join(packmol_outdir_model, "packmol.mol2") - ) - packmol_bond = MDlib.read_mol2_bond( - os.path.join(packmol_outdir_model, "packmol.mol2") - ) - - # Output filename - if self.NumModel > 1: - output_filename = self.OutFile + "_N" + str(count_model) - else: - output_filename = self.OutFile - - MDlib.gen_sys_vasp( - os.path.join(self.OutDir, output_filename + ".vasp"), - packmol_xyz, - xmin, - xmax, - ymin, - ymax, - zmin, - zmax, - ) - MDlib.gen_sys_data( - os.path.join(self.OutDir, output_filename + ".data"), - packmol_xyz, - packmol_bond, - xmin, - xmax, - ymin, - ymax, - zmin, - zmax, - self.BondInfo, - ) - end_1 = time.time() - lib.print_out( - pd.DataFrame(), "Amorphous model", np.round((end_1 - start_1) / 60, 2) - ) - - def get_opls(self, output_fname='amor_opls.lmps'): - print("\nGenerating OPLS parameter file ...\n") - system_pdb_fname = os.path.join(self.OutDir_packmol, "packmol.pdb") - r = MDlib.get_coord_from_pdb(system_pdb_fname) - - bd.build_dir(self.OutDir_ligpargen) - - system_stats = { - 'total_atoms': 0, - 'total_bonds': 0, - 'total_angles': 0, - 'total_dihedrals': 0, - 'total_impropers': 0, - 'total_atom_types': 0, - 'total_bond_types': 0, - 'total_angle_types': 0, - 'total_dihedral_types': 0, - 'total_improper_types': 0, - } - dicts = [] - - # run LigParGen for every pdb file in the OutDir_xyz directory - for index, row in self.Dataframe.iterrows(): - _id = str(row[self.ID_col]) - _length = row[self.Length] - _num = row[self.NumMole] - _conf = 1 # read in only the first conformer - output_prefix = "{}_N{}_C{}".format(_id, _length, _conf) - lig_output_fname = "{}.lmp".format(output_prefix) - data_fname = os.path.join(self.OutDir_ligpargen, lig_output_fname) - - try: - print("LigParGen working on {}.pdb".format(output_prefix)) - Converter.convert( - pdb=os.path.join(self.OutDir_xyz, output_prefix + '.pdb'), - resname=output_prefix, - charge=0, - opt=0, - outdir='.', - ) - os.rename(lig_output_fname, data_fname) - except BaseException: - print('problem running LigParGen for {}.pdb.'.format(output_prefix)) - - # quickly read the headers of LigParGen generated LAMMPS - # files to count total number of atoms/bonds/angles...etc - ( - natoms, - nbonds, - nangles, - ndihedrals, - nimpropers, - natom_types, - nbond_types, - nangle_types, - ndihedral_types, - nimproper_types, - ) = MDlib.read_lmps_header(data_fname) - - system_stats['total_atom_types'] += natom_types - system_stats['total_bond_types'] += nbond_types - system_stats['total_angle_types'] += nangle_types - system_stats['total_dihedral_types'] += ndihedral_types - system_stats['total_improper_types'] += nimproper_types - system_stats['total_atoms'] += natoms * _num - system_stats['total_bonds'] += nbonds * _num - system_stats['total_angles'] += nangles * _num - system_stats['total_dihedrals'] += ndihedrals * _num - system_stats['total_impropers'] += nimpropers * _num - - # this switcher dict is to navigate through and store info for each section of a LAMMPS file - switcher = { - 'Masses': [], - 'Pair Coeffs': [], - 'Bond Coeffs': [], - 'Angle Coeffs': [], - 'Dihedral Coeffs': [], - 'Improper Coeffs': [], - 'Atoms': [], - 'Bonds': [], - 'Angles': [], - 'Dihedrals': [], - 'Impropers': [], - 'Num': _num, - } - current_section = None - - # read all the info in the LigParGen generated LAMMPS file for modification - with open(data_fname, 'rt') as lines: - for line in lines: - if any(x in line for x in switcher.keys()): - current_section = line.strip() - elif line == '\n' or not current_section: - continue - else: - section_list = switcher.get( - current_section, 'Invalid current section' - ) - section_list.append(line.split()) - dicts.append(switcher) - - lammps_output = os.path.join(self.OutDir, output_fname) - MDlib.write_lammps_ouput(lammps_output, r, self.box_size, system_stats, dicts) - print("\nOPLS parameter file generated.") - - def get_gaff2( - self, output_fname='amor_gaff2.lmps', atom_typing='pysimm', swap_dict=None - ): - print("\nGenerating GAFF2 parameter file ...\n") - system_pdb_fname = os.path.join(self.OutDir_packmol, "packmol.pdb") - r = MDlib.get_coord_from_pdb(system_pdb_fname) - - bd.build_dir(self.OutDir_pysimm) - - system_stats = { - 'total_atoms': 0, - 'total_bonds': 0, - 'total_angles': 0, - 'total_dihedrals': 0, - 'total_impropers': 0, - 'total_atom_types': 0, - 'total_bond_types': 0, - 'total_angle_types': 0, - 'total_dihedral_types': 0, - 'total_improper_types': 0, - } - dicts = [] - - from pysimm import system, forcefield - - # run Pysimm for every mol2 (converted from pdb with Babel) file in the OutDir_xyz directory - for index, row in self.Dataframe.iterrows(): - _id = str(row[self.ID_col]) - _length = row[self.Length] - _num = row[self.NumMole] - _conf = 1 # read in only the first conformer - output_prefix = "{}_N{}_C{}".format(_id, _length, _conf) - mol2_file = os.path.join(self.OutDir_xyz, "{}.mol2".format(output_prefix)) - - obConversion.SetInAndOutFormats("pdb", "mol2") - mol = ob.OBMol() - obConversion.ReadFile( - mol, os.path.join(self.OutDir_xyz, output_prefix) + '.pdb' - ) - obConversion.WriteFile( - mol, os.path.join(self.OutDir_xyz, output_prefix) + '.mol2' - ) - - data_fname = os.path.join( - self.OutDir_pysimm, "{}.lmp".format(output_prefix) - ) - - try: - print("Pysimm working on {}".format(mol2_file)) - s = system.read_mol2(mol2_file) - except BaseException: - print('problem reading {} for Pysimm.'.format(mol2_file)) - - f = forcefield.Gaff2() - if atom_typing == 'pysimm': - try: - print("Pysimm applying force field for {}.".format(mol2_file)) - s.apply_forcefield(f, charges='gasteiger') - except BaseException: - print( - 'Error applying force field with the mol2 file, switch to using cml file.' - ) - - obConversion.SetInAndOutFormats("pdb", "cml") - mol = ob.OBMol() - obConversion.ReadFile( - mol, os.path.join(self.OutDir_xyz, output_prefix) + '.pdb' - ) - obConversion.WriteFile( - mol, os.path.join(self.OutDir_xyz, output_prefix) + '.cml' - ) - - s = system.read_cml( - '{}.cml'.format(os.path.join(self.OutDir_xyz, output_prefix)) - ) - for b in s.bonds: - if b.a.bonds.count == 3 and b.b.bonds.count == 3: - b.order = 4 - s.apply_forcefield(f, charges='gasteiger') - elif atom_typing == 'antechamber': - print("Antechamber working on {}".format(mol2_file)) - MDlib.get_type_from_antechamber(s, mol2_file, 'gaff2', f, swap_dict) - s.pair_style = 'lj' - s.apply_forcefield(f, charges='gasteiger', skip_ptypes=True) - else: - print( - 'Invalid atom typing option, please select pysimm or antechamber.' - ) - s.write_lammps(data_fname) - - # quickly read the headers of Pysimm generated LAMMPS - # files to count total number of atoms/bonds/angles...etc - ( - natoms, - nbonds, - nangles, - ndihedrals, - nimpropers, - natom_types, - nbond_types, - nangle_types, - ndihedral_types, - nimproper_types, - ) = MDlib.read_lmps_header(data_fname) - - system_stats['total_atom_types'] += natom_types - system_stats['total_bond_types'] += nbond_types - system_stats['total_angle_types'] += nangle_types - system_stats['total_dihedral_types'] += ndihedral_types - system_stats['total_improper_types'] += nimproper_types - system_stats['total_atoms'] += natoms * _num - system_stats['total_bonds'] += nbonds * _num - system_stats['total_angles'] += nangles * _num - system_stats['total_dihedrals'] += ndihedrals * _num - system_stats['total_impropers'] += nimpropers * _num - - # this switcher dict is to navigate through and store info for each section of a LAMMPS file - switcher = { - 'Masses': [], - 'Pair Coeffs': [], - 'Bond Coeffs': [], - 'Angle Coeffs': [], - 'Dihedral Coeffs': [], - 'Improper Coeffs': [], - 'Atoms': [], - 'Velocities': [], - 'Bonds': [], - 'Angles': [], - 'Dihedrals': [], - 'Impropers': [], - 'Num': _num, - } - current_section = None - - # read all the info in the Pysimm generated LAMMPS file for modification - with open(data_fname, 'rt') as lines: - for line in lines: - if any(x in line for x in switcher.keys()): - current_section = line.strip() - elif line == '\n' or not current_section: - continue - else: - section_list = switcher.get( - current_section, 'Invalid current section' - ) - section_list.append(line.split()) - dicts.append(switcher) - - lammps_output = os.path.join(self.OutDir, output_fname) - MDlib.write_lammps_ouput(lammps_output, r, self.box_size, system_stats, dicts) - print("\nGAFF2 parameter file generated.") diff --git a/psp/BE_lib.py b/psp/BE_lib.py deleted file mode 100755 index 9ff1763..0000000 --- a/psp/BE_lib.py +++ /dev/null @@ -1,648 +0,0 @@ -import numpy as np -import pandas as pd -import mmap -import os -import multiprocessing -import subprocess -from rdkit import Chem - - -def move_barycenter(unit, xyz_shift, origin=True, barycenter=True): - unit_copy = unit.copy() - if origin is True: - if barycenter is False: - unit_copy[1] = unit_copy[1] - unit_copy.min()[1] - unit_copy[2] = unit_copy[2] - unit_copy.min()[2] - unit_copy[3] = unit_copy[3] - unit_copy.min()[3] - else: - unit_copy[1] = unit_copy[1] - unit_copy.mean()[1] - unit_copy[2] = unit_copy[2] - unit_copy.mean()[2] - unit_copy[3] = unit_copy[3] - unit_copy.mean()[3] - else: - unit_copy[1] = unit_copy[1] + xyz_shift[0] - unit_copy[2] = unit_copy[2] + xyz_shift[1] - unit_copy[3] = unit_copy[3] + xyz_shift[2] - return unit_copy - - -# This function try to create a directory -def build_dir(path): - try: - os.mkdir(path) - except OSError: - print(" Directory " + path + " already exists. ") - pass - # exit() - - -def run_orca(bashCommand, output, openmpi_path, openmpi_lib_path): - f = open(output, "w") - process = subprocess.Popen( - openmpi_lib_path + ";" + openmpi_path + ";" + bashCommand, stdout=f, shell=True - ) # stdout=subprocess.PIPE - - output, error = process.communicate() - return error - - -def gen_orca_inp( - filename, - unit, - func="B3LYP/G", - basis="6-31G(d,p)", - opt="", - extra_key="TightSCF grid5 NoFinalGrid ANGS", - charg=0, - mult=1, - nproc=multiprocessing.cpu_count(), - mem=5000, - max_iter=1000, - Geo_const=False, - atm_const=[], -): - with open(filename, "w") as f: - f.write("!" + func + " " + basis + " " + extra_key + " " + opt + "\n\n") - f.write("%pal nprocs " + str(nproc) + "\nend\n\n") - if Geo_const is True: - f.write("%geom Constraints\n") - for atm in atm_const: # List of atoms, Always count atoms from 0 - f.write(" {C " + atm + " C}\n") - f.write("\nend\nend") - if len(opt) != 0: - f.write("%geom MaxIter " + str(max_iter) + "\nend\n\n") - f.write("%MaxCore " + str(mem) + "\n\n") - f.write("*xyz " + str(charg) + " " + str(mult) + "\n") - unit.to_csv( - f, sep=" ", index=False, header=False - ) # XYZ COORDINATES OF NEW MOLECULE - f.write("*") - - -def orca_cal( - cal_dir="", - input_xyz="", - MolA_name="", - MolB_name="", - N_dimer="", - functional="", - basis_set="", - charge="", - unpaired_elec="", - orca_extra_keywords="", - NCore="", -): - # Create directory - build_dir(cal_dir) - build_dir(cal_dir + "/" + MolA_name) - build_dir(cal_dir + "/" + MolB_name) - build_dir(cal_dir + "/dimer") - - # Orca and OpenMPI paths - orca_path = os.getenv("ORCA_EXEC") - openmpi_path = "export PATH=" + os.getenv("OPENMPI_bin") + ":$PATH" - openmpi_lib_path = ( - "export LD_LIBRARY_PATH=" + os.getenv("OPENMPI_lib") + ":$LD_LIBRARY_PATH" - ) - - # Read xyz coordinates and create orca inputs in respective directories - # Geometry optimization of molecule A - xyz_coord_MolA = pd.read_csv( - input_xyz + "/" + str(MolA_name) + ".xyz", - header=None, - skiprows=2, - delim_whitespace=True, - ) - output_name_MolA = cal_dir + "/" + str(MolA_name) + "/" + str(MolA_name) + ".out" - check = check_output_orca(output_name_MolA, "opt") - if check != "pass": - input_name_MolA = cal_dir + "/" + str(MolA_name) + "/" + str(MolA_name) + ".inp" - gen_orca_inp( - input_name_MolA, - xyz_coord_MolA, - opt="OPT", - func=functional, - basis=basis_set, - charg=charge[0], - mult=int(2 * (unpaired_elec[0]) * (1 / 2) + 1), - extra_key=orca_extra_keywords, - nproc=NCore, - ) - - # Orca calculations - command = orca_path + " " + input_name_MolA - err_MolA = run_orca(command, output_name_MolA, openmpi_path, openmpi_lib_path) - - # Geometry optimization of molecule B - output_name_MolB = cal_dir + "/" + str(MolB_name) + "/" + str(MolB_name) + ".out" - check = check_output_orca(output_name_MolB, "opt") - if check != "pass": - input_name_MolB = cal_dir + "/" + str(MolB_name) + "/" + str(MolB_name) + ".inp" - xyz_coord_MolB = pd.read_csv( - input_xyz + "/" + str(MolB_name) + ".xyz", - header=None, - skiprows=2, - delim_whitespace=True, - ) - gen_orca_inp( - input_name_MolB, - xyz_coord_MolB, - opt="OPT", - func=functional, - basis=basis_set, - charg=charge[1], - mult=int(2 * (unpaired_elec[1]) * (1 / 2) + 1), - extra_key=orca_extra_keywords, - nproc=NCore, - ) - - # Orca calculations - command = orca_path + " " + input_name_MolB - err_MolB = run_orca(command, output_name_MolB, openmpi_path, openmpi_lib_path) - - # Geometry optimizations of dimers - for i in range(1, N_dimer + 1): - output_name_dimer = cal_dir + "/dimer" + "/" + str(i) + "/" + str(i) + ".out" - check = check_output_orca(output_name_dimer, "opt") - if check != "pass": - input_name_dimer = cal_dir + "/dimer" + "/" + str(i) + "/" + str(i) + ".inp" - build_dir(cal_dir + "/dimer" + "/" + str(i)) - xyz_coord_dimer = pd.read_csv( - input_xyz + "/" + str(i) + ".xyz", - header=None, - skiprows=2, - delim_whitespace=True, - ) - gen_orca_inp( - input_name_dimer, - xyz_coord_dimer, - opt="OPT", - func=functional, - basis=basis_set, - charg=charge[0] + charge[1], - mult=int(2 * (unpaired_elec[0] + unpaired_elec[1]) * (1 / 2) + 1), - extra_key=orca_extra_keywords, - nproc=NCore, - ) - - # Orca calculations - command = orca_path + " " + input_name_dimer - err_dimer = run_orca( - command, output_name_dimer, openmpi_path, openmpi_lib_path - ) - - # BSSE calculation - for i in range(1, N_dimer + 1): - output_name_dimer = cal_dir + "/dimer" + "/" + str(i) + "/" + str(i) + ".out" - check = check_output_orca(output_name_dimer, "opt") - if check == "pass": - opt_xyz_name_dimer = ( - cal_dir + "/dimer" + "/" + str(i) + "/" + str(i) + ".xyz" - ) - xyz_coord_opt_dimer = pd.read_csv( - opt_xyz_name_dimer, header=None, skiprows=2, delim_whitespace=True - ) - # xyz_coord for bsse a1: MolA; a2: molA + gh Orb; b3: MolB; b4: MolB + gh Orb - a1, a2, b3, b4 = gen_bsse_xyz_coord_orca( - xyz_coord_opt_dimer, xyz_coord_MolA.shape[0] - ) - xyz_coord_bsse = [a1, a2, b3, b4] - # Create BSSE directory - build_dir(cal_dir + "/dimer" + "/" + str(i) + "/" + "BSSE") - for j in range(1, 5): - output_name_orca_bsse = ( - cal_dir - + "/dimer" - + "/" - + str(i) - + "/" - + "BSSE" - + "/" - + str(j) - + ".out" - ) - check = check_output_orca(output_name_orca_bsse, "single") - if check != "pass": - input_name_orca_bsse = ( - cal_dir - + "/dimer" - + "/" - + str(i) - + "/" - + "BSSE" - + "/" - + str(j) - + ".inp" - ) - if j <= 2: # First molecule - charg_bsse = charge[0] - multi_bsse = int(2 * (unpaired_elec[0]) * (1 / 2) + 1) - else: # Second molecule - charg_bsse = charge[1] - multi_bsse = int(2 * (unpaired_elec[1]) * (1 / 2) + 1) - gen_orca_inp( - input_name_orca_bsse, - xyz_coord_bsse[j - 1], - func=functional, - basis=basis_set, - charg=charg_bsse, - mult=multi_bsse, - extra_key=orca_extra_keywords, - nproc=NCore, - ) - - # Orca calculations - command = orca_path + " " + input_name_orca_bsse - err_dimer = run_orca( - command, output_name_orca_bsse, openmpi_path, openmpi_lib_path - ) - - -def check_output_orca(file_name, cal_type): - if os.path.isfile(file_name) is False: - return "fail" - with open(file_name, "rb", 0) as file, mmap.mmap( - file.fileno(), 0, access=mmap.ACCESS_READ - ) as s: - if s.find(b"***ORCA TERMINATED NORMALLY****") != -1: - if cal_type == "opt": - if s.find(b"*** THE OPTIMIZATION HAS CONVERGED ***") != -1: - return "pass" - else: - print(file_name, "*** The optimization is not CONVERGED ***") - return "fail" - else: - return "pass" - else: - print(file_name, "*** Error in output file ***") - return "fail" - - -def gen_bsse_xyz_coord_orca(xyz_coord, len_a): - a1 = xyz_coord[:len_a] - a1_ = a1.copy() - a1_[4] = ":" - - b3 = xyz_coord[len_a:] - b3_ = b3.copy() - b3_[4] = ":" - - a2 = pd.concat([a1, b3_]) - a2 = a2.replace(np.nan, "", regex=True) - a2 = a2[[0, 4, 1, 2, 3]] - - b4 = pd.concat([a1_, b3]) - b4 = b4.replace(np.nan, "", regex=True) - b4 = b4[[0, 4, 1, 2, 3]] - return a1, a2, b3, b4 - - -def get_final_energy_orca(file_name): - for line in reversed(list(open(file_name))): - matches = ["FINAL", "SINGLE", "POINT", "ENERGY"] - if all(x in line for x in matches): - return float(line.split()[4]) - - -def get_bind_ener_orca(cal_dir="", MolA_name="", MolB_name="", N_dimer=""): - bind_ener_df = pd.DataFrame() - path_file_a = cal_dir + "/" + MolA_name + "/" + MolA_name + ".out" - check = check_output_orca(path_file_a, "opt") - if check == "pass": - ener_a = get_final_energy_orca(path_file_a) - else: - return bind_ener_df - - path_file_b = cal_dir + "/" + MolB_name + "/" + MolB_name + ".out" - check = check_output_orca(path_file_b, "opt") - if check == "pass": - ener_b = get_final_energy_orca(path_file_b) - else: - return bind_ener_df - - bind_ener_list = [] - for i in range(1, N_dimer + 1): - path_file_dimer = cal_dir + "/dimer/" + str(i) + "/" + str(i) + ".out" - check = check_output_orca(path_file_dimer, "opt") - - bsse_list = [] - if check == "pass": - dimer_ener = get_final_energy_orca(path_file_dimer) - # BSSE - # Order 1: A; 2: A + ghost orbital; 3: B; 4: B + ghost orbital - for j in range(1, 5): - path_file_bsse = ( - cal_dir + "/dimer/" + str(i) + "/BSSE/" + str(j) + ".out" - ) - check = check_output_orca(path_file_bsse, "single") - if check == "pass": - bsse_list.append(get_final_energy_orca(path_file_bsse)) - else: - break - if check == "pass": - bsse_corr = bsse_list[1] - bsse_list[0] + bsse_list[3] - bsse_list[2] - bind_ener = dimer_ener - ener_a - ener_b - bsse_corr - bind_ener_list.append([i, bind_ener * 627.503]) - # else: - # break - bind_ener_df = pd.DataFrame(bind_ener_list, columns=["SN", "BE (kcal/mol)"]) - return bind_ener_df - - -def run_gamess(bashCommand, scrach_dir, input_file_name): - f = open(input_file_name.split('.')[0] + ".out", "w") - process = subprocess.Popen( - bashCommand + " " + input_file_name.split('.')[0], stdout=f, shell=True - ) # stdout=subprocess.PIPE - output, error = process.communicate() - os.remove( - os.path.join(scrach_dir, input_file_name.split('.')[0].split('/')[-1] + ".dat") - ) - return error - - -def gen_gamess_input(filename, unit, keywords, XYZ=False): - if XYZ is True: - unit.columns = ["ATOM", "X", "Y", "Z"] - - ZNUC = [] - for index, row in unit.iterrows(): - ZNUC.append(float(Chem.rdchem.Atom(row[0]).GetAtomicNum())) - unit['CHARGE'] = ZNUC - with open(filename, "w") as f: - f.write("! File created by PSP\n") - for key in keywords: - f.write(key + "\n") - f.write("\n $DATA\nTitle\nC1\n") - unit[["ATOM", "CHARGE", "X", "Y", "Z"]].to_csv( - f, sep=" ", index=False, header=False - ) - f.write(" $END") - - -def gamess_cal( - cal_dir="", - input_xyz="", - MolA_name="", - MolB_name="", - N_dimer="", - gamess_path="", - scrach_dir="", - keywords_dict="", -): - # Create directory - build_dir(cal_dir) - MolA_dir = os.path.join(cal_dir, MolA_name) - MolB_dir = os.path.join(cal_dir, MolB_name) - dimer_dir = os.path.join(cal_dir, "dimer") - - build_dir(MolA_dir) - build_dir(MolB_dir) - build_dir(dimer_dir) - - # Read xyz coordinates and create gamess inputs in respective directories - # Geometry optimization of molecule A - xyz_coord_MolA = pd.read_csv( - os.path.join(input_xyz, str(MolA_name) + ".xyz"), - header=None, - skiprows=2, - delim_whitespace=True, - ) - output_name_MolA = os.path.join(MolA_dir, str(MolA_name) + ".out") - check = check_output_gamess(output_name_MolA, "OPT") - - if check != "pass": - input_name_MolA = os.path.join(MolA_dir, str(MolA_name) + ".inp") - gen_gamess_input( - input_name_MolA, xyz_coord_MolA, keywords_dict["MolA_opt"], XYZ=True - ) - - # gamess calculations - run_gamess(gamess_path, scrach_dir, input_name_MolA) - - # Geometry optimization of molecule B - xyz_coord_MolB = pd.read_csv( - os.path.join(input_xyz, str(MolB_name) + ".xyz"), - header=None, - skiprows=2, - delim_whitespace=True, - ) - output_name_MolB = os.path.join(MolB_dir, str(MolB_name) + ".out") - check = check_output_gamess(output_name_MolB, "OPT") - - if check != "pass": - input_name_MolB = os.path.join(MolB_dir, str(MolB_name) + ".inp") - gen_gamess_input( - input_name_MolB, xyz_coord_MolB, keywords_dict["MolB_opt"], XYZ=True - ) - - # gamess calculations - run_gamess(gamess_path, scrach_dir, input_name_MolB) - - # Geometry optimizations of dimers - for i in range(1, N_dimer + 1): - output_name_dimer = os.path.join(dimer_dir, str(i) + "/" + str(i) + ".out") - check = check_output_gamess(output_name_dimer, "OPT") - if check != "pass": - dimer_dir_each = os.path.join(dimer_dir, str(i)) - input_name_dimer = os.path.join(dimer_dir_each, str(i) + ".inp") - build_dir(dimer_dir_each) - xyz_coord_dimer = pd.read_csv( - os.path.join(input_xyz, str(i) + ".xyz"), - header=None, - skiprows=2, - delim_whitespace=True, - ) - gen_gamess_input( - input_name_dimer, xyz_coord_dimer, keywords_dict["MolAB_opt"], XYZ=True - ) - - # gamess calculations - run_gamess(gamess_path, scrach_dir, input_name_dimer) - - # BSSE calculation - for i in range(1, N_dimer + 1): - output_name_dimer = os.path.join(dimer_dir, str(i) + "/" + str(i) + ".out") - check = check_output_gamess(output_name_dimer, "OPT") - if check == "pass": - Zxyz_coord_opt_dimer = get_opt_xyz_gamess(output_name_dimer) - # xyz_coord for bsse a1: MolA; a2: molA + gh Orb; b3: MolB; b4: MolB + gh Orb - a1, a2, b3, b4 = gen_bsse_xyz_coord_gamess( - Zxyz_coord_opt_dimer, xyz_coord_MolA.shape[0] - ) - xyz_coord_bsse = [a1, a2, b3, b4] - # Create BSSE directory - bsse_dir = os.path.join(dimer_dir, str(i) + "/" + "BSSE") - build_dir(bsse_dir) - - for j in range(1, 5): - output_name_orca_bsse = os.path.join(bsse_dir, str(j) + ".out") - check = check_output_gamess(output_name_orca_bsse) - if check != "pass": - input_name_orca_bsse = os.path.join(bsse_dir, str(j) + ".inp") - if j <= 2: - gen_gamess_input( - input_name_orca_bsse, - xyz_coord_bsse[j - 1], - keywords_dict["MolA_sp"], - ) - else: - gen_gamess_input( - input_name_orca_bsse, - xyz_coord_bsse[j - 1], - keywords_dict["MolB_sp"], - ) - # gamess calculations - run_gamess(gamess_path, scrach_dir, input_name_orca_bsse) - - -def check_output_gamess(file_name, cal_type="ENER"): - if os.path.isfile(file_name) is False: - return "fail" - with open(file_name, "rb", 0) as file, mmap.mmap( - file.fileno(), 0, access=mmap.ACCESS_READ - ) as s: - if s.find(b"EXECUTION OF GAMESS TERMINATED NORMALLY") != -1: - if cal_type == "OPT": - if s.find(b"***** EQUILIBRIUM GEOMETRY LOCATED *****") != -1: - return "pass" - else: - print(file_name, "*** The optimization is not CONVERGED ***") - return "fail" - else: - return "pass" - else: - print(file_name, "*** Error in output file ***") - return "fail" - - -def get_opt_xyz_gamess(filename): - data = [] - flag = False - with open(filename, 'r') as f: - for line in f: - if line.strip().startswith('***** EQUILIBRIUM GEOMETRY LOCATED *****'): - flag = True - elif line.strip().endswith('INTERNUCLEAR DISTANCES (ANGS.)'): - flag = False - elif flag: - list_ = line.strip().split() - if "COORDINATES" not in list_: - data.append(list_) - # data = pd.DataFrame(data[3:-1]) - data = pd.DataFrame(data).dropna() - data.columns = data.iloc[0].values - data = data.iloc[1:].reset_index(drop=True) - return data - - -def get_xyz_gamess(filename): - flag = False - data_dict = {} - with open(filename, 'r') as f: - for line in f: - if line.strip().startswith('BEGINNING GEOMETRY SEARCH POINT NSERCH'): - data = [] - SN = int(line.split()[5]) - flag = True - elif flag is True and line.strip().endswith( - 'INTERNUCLEAR DISTANCES (ANGS.)' - ): - data = pd.DataFrame(data).dropna() - data.columns = data.iloc[0].values - data = data.iloc[1:].reset_index(drop=True) - data_dict[SN] = data - flag = False - elif flag is True and line.strip().endswith('********************'): - data = pd.DataFrame(data).dropna() - data.columns = data.iloc[0].values - data = data.iloc[1:].reset_index(drop=True) - data_dict[SN] = data - flag = False - elif flag: - # print(line) - list_ = line.strip().split() - if "COORDINATES" not in list_: - data.append(list_) - # data = pd.DataFrame(data[3:-1]) - return data_dict - - -def gen_bsse_xyz_coord_gamess(xyz_coord, len_a): - a1 = xyz_coord[:len_a] - a1_ = a1.copy() - a1_['CHARGE'] = '-' + a1_['CHARGE'] - - b3 = xyz_coord[len_a:] - b3_ = b3.copy() - b3_['CHARGE'] = '-' + b3_['CHARGE'] - - a2 = pd.concat([a1, b3_]) - - b4 = pd.concat([a1_, b3]) - return a1, a2, b3.reset_index(drop=True), b4 - - -def get_final_energy_gamess(file_name): - for line in reversed(list(open(file_name))): - matches = ["TOTAL ENERGY"] - if all(x in line for x in matches): - return float(line.split()[3]) - - -def get_energy_gamess(file_name): - ener = [] - for line in list(open(file_name)): - matches = ["GRAD. MAX="] - if all(x in line for x in matches): - ener.append([line.split()[index] for index in [1, 3]]) - # ener.append(line.split()[1,3]) - ener = pd.DataFrame(ener, columns=[["SN", "ENER"]]) - return ener - # return float(line.split()[3]) - - -def get_bind_ener_gamess(cal_dir="", MolA_name="", MolB_name="", N_dimer=""): - bind_ener_df = pd.DataFrame() - path_file_a = os.path.join(cal_dir, MolA_name + "/" + MolA_name + ".out") - check = check_output_gamess(path_file_a, "OPT") - if check == "pass": - ener_a = get_final_energy_gamess(path_file_a) - else: - return bind_ener_df - - path_file_b = os.path.join(cal_dir, MolB_name + "/" + MolB_name + ".out") - check = check_output_gamess(path_file_b, "OPT") - if check == "pass": - ener_b = get_final_energy_gamess(path_file_b) - else: - return bind_ener_df - - bind_ener_list = [] - for i in range(1, N_dimer + 1): - path_file_dimer = os.path.join( - cal_dir, "dimer/" + str(i) + "/" + str(i) + ".out" - ) - check = check_output_gamess(path_file_dimer, "OPT") - - bsse_list = [] - if check == "pass": - dimer_ener = get_final_energy_gamess(path_file_dimer) - # BSSE - # Order 1: A; 2: A + ghost orbital; 3: B; 4: B + ghost orbital - for j in range(1, 5): - path_file_bsse = os.path.join( - cal_dir, "dimer/" + str(i) + "/BSSE/" + str(j) + ".out" - ) - check = check_output_gamess(path_file_bsse) - if check == "pass": - bsse_list.append(get_final_energy_gamess(path_file_bsse)) - else: - break - if check == "pass": - bsse_corr = bsse_list[1] - bsse_list[0] + bsse_list[3] - bsse_list[2] - bind_ener = dimer_ener - ener_a - ener_b - bsse_corr - bind_ener_list.append([i, bind_ener * 627.503]) - # else: - # break - bind_ener_df = pd.DataFrame(bind_ener_list, columns=["SN", "BE (kcal/mol)"]) - return bind_ener_df diff --git a/psp/CopolymerBuilder.py b/psp/CopolymerBuilder.py deleted file mode 100755 index 0281a61..0000000 --- a/psp/CopolymerBuilder.py +++ /dev/null @@ -1,171 +0,0 @@ -import numpy as np -import pandas as pd -import psp.PSP2_lib as lib -import psp.PSP_lib as bd -import os -import shutil -import time -import multiprocessing -from joblib import Parallel, delayed -import psp.output_lib as out_lib -from tqdm import tqdm - - -class Builder: - def __init__( - self, - Dataframe, - NCores=0, - ID_col='ID', - SMILES_col='smiles', - LeftCapSMI_col='LeftCap', - RightCapSMI_col='RightCap', - Nunits_col='Nunits', # list of numbers (ratios); follow the order of building blocks - Tunits_col='Tunits', # Total number units in a polymer chain - Mwt_col='Mwt_polymer', # if > 0, then Nunits will be determined from molar mass of BB and Mwt - Copoly_type_col='Copoly_type', # 'homo', # homo, alternating, block, graft, random - define_BB_col='define_BB', - Loop_col='Loop', - OutDir='copolymer_models', - NumConf=1, - Inter_Mol_Dis=6, - Output=['xyz'], - IrrStruc=False, - GAFF2_atom_typing='pysimm', - Subscript=False, - seed=None, - rdkit_conf_param={}, - ): - self.ID_col = ID_col - self.SMILES_col = SMILES_col - self.LeftCapSMI_col = LeftCapSMI_col - self.RightCapSMI_col = RightCapSMI_col - self.Nunits_col = Nunits_col - self.Tunits_col = Tunits_col - self.Mwt_col = Mwt_col - self.Copoly_type_col = Copoly_type_col - self.define_BB_col = define_BB_col - self.OutDir = OutDir - self.Dataframe = Dataframe - self.NCores = NCores - self.NumConf = NumConf - self.Inter_Mol_Dis = Inter_Mol_Dis - self.Output = Output - self.Loop_col = Loop_col - self.IrrStruc = IrrStruc - self.GAFF2_atom_typing = GAFF2_atom_typing - self.Subscript = Subscript - self.seed = (seed,) - self.rdkit_conf_param = (rdkit_conf_param,) - - # list of molecules name and CORRECT/WRONG - def Build(self): - if self.Subscript is False: - out_lib.print_psp_info() # Print PSP info - out_lib.print_input("NetworkBuilder", self.Dataframe) - - OPLS_list = ['OPLS', 'OPLS-AA', 'opls', 'opls-aa'] - if any(i in OPLS_list for i in self.Output): - self.NCores = 1 - if self.NCores <= 0: - ncore_print = 'All' - else: - ncore_print = self.NCores - - print( - "\n", - "Additional information: ", - "\n", - "Output files: ", - self.Output, - "\n", - "Run short MD simulation: ", - self.IrrStruc, - "\n", - "Intermolecular distance in POSCAR: ", - self.Inter_Mol_Dis, - "\n", - "Number of cores: ", - ncore_print, - "\n", - "Output Directory: ", - self.OutDir, - "\n", - "Random seed: ", - self.seed, - "\n", - ) - - # location of directory for VASP inputs (polymers) and build a directory - out_dir = self.OutDir + '/' - bd.build_dir(out_dir) - - # Directories - # Working directory - bd.build_dir('work_dir/') - - start_1 = time.time() - list_out_xyz = 'output_NB.csv' - chk_tri = [] - - df = self.Dataframe.copy() - df[self.ID_col] = df[self.ID_col].apply(str) - - if self.NCores == 0: - self.NCores = multiprocessing.cpu_count() - 1 - - if self.NCores == -1 or self.IrrStruc is True: - NCores_opt = 0 - self.NCores = 1 - else: - NCores_opt = 1 - - result = Parallel(n_jobs=self.NCores)( - delayed(lib.build_copoly)( - unit_name, - df, - self.ID_col, - self.SMILES_col, - self.LeftCapSMI_col, - self.RightCapSMI_col, - self.Nunits_col, - self.Tunits_col, - self.Mwt_col, - self.Copoly_type_col, - self.define_BB_col, - self.NumConf, - self.Inter_Mol_Dis, - self.Output, - self.Loop_col, - self.IrrStruc, - self.GAFF2_atom_typing, - NCores_opt, - out_dir, - self.seed, - self.rdkit_conf_param, - ) - for unit_name in tqdm( - df[self.ID_col].values, desc='Building copolymers ...', - ) - ) - - for i in result: - chk_tri.append([i[0], i[1]]) - - chk_tri = pd.DataFrame(chk_tri, columns=['ID', 'Result']) - chk_tri.to_csv(list_out_xyz) - - bd.del_tmp_files() - - # Delete work directory - if os.path.isdir('work_dir/'): - shutil.rmtree('work_dir/') - - end_1 = time.time() - out_lib.print_out( - chk_tri, - "Copolymer models", - np.round((end_1 - start_1) / 60, 2), - self.Subscript, - ) - return chk_tri diff --git a/psp/DimerBuilder.py b/psp/DimerBuilder.py deleted file mode 100755 index 19444dd..0000000 --- a/psp/DimerBuilder.py +++ /dev/null @@ -1,244 +0,0 @@ -import numpy as np -import pandas as pd -import psp.PSP_lib as bd -import psp.BE_lib as BElib -from scipy.spatial.distance import cdist -import psp.MoleculeBuilder as mb -import os -import shutil - - -class Builder: - def __init__( - self, - Dataframe, - ID_col='ID', - SMILES_col='smiles', - Length=[1], - NumConf=1, - Ndimer=10, - ABdis=2.0, - Loop=False, - OutFile='', - OutDir='dimer_models', - OutDir_xyz='molecules', - ): - self.Dataframe = Dataframe - self.ID_col = ID_col - self.SMILES_col = SMILES_col - self.Length = Length - self.NumConf = NumConf - self.Ndimer = Ndimer - self.ABdis = ABdis - self.Loop = Loop - self.OutFile = OutFile - self.OutDir = OutDir - self.OutDir_xyz = OutDir_xyz - - def Build(self): - # location of directory for VASP inputs (polymers) and build a directory - out_dir = os.path.join(self.OutDir, "") - bd.build_dir(out_dir) - OutDir_xyz = os.path.join(out_dir, self.OutDir_xyz, "") - bd.build_dir(OutDir_xyz) - - xyz_gen_pd = pd.DataFrame() - for i in self.Dataframe.index: - df = pd.DataFrame(self.Dataframe.loc[i]).T - mol = mb.Builder( - df, - ID_col=self.ID_col, - SMILES_col=self.SMILES_col, - OutDir=OutDir_xyz, - Length=self.Length, - NumConf=1, - Loop=self.Loop, - ) - results = mol.Build() - xyz_gen_pd = pd.concat([xyz_gen_pd, results]) - - if len(list(set(xyz_gen_pd['Result'].values))) != 1: - xyz_gen_pd.to_csv("molecules.csv") - print( - "Couldn't generate XYZ coordinates of molecules, check 'molecules.csv'" - ) - exit() - - XYZ_list = [] - for index, row in self.Dataframe.iterrows(): - XYZ_list.append( - OutDir_xyz - + str(row[self.ID_col]) - + '_N' - + str(self.Length[0]) - + '_C1.xyz' - ) - - # PATH and name of XYZ files of molecules A and B - NnameUnitA = XYZ_list[0] - NnameUnitB = XYZ_list[1] - - # Read XYZ coordinates - unitA = pd.read_csv(NnameUnitA, header=None, skiprows=2, delim_whitespace=True) - unitB = pd.read_csv(NnameUnitB, header=None, skiprows=2, delim_whitespace=True) - - # Gen XYZ coordinates for molecules A and B - bd.gen_xyz(out_dir + 'A' + ".xyz", unitA) - bd.gen_xyz(out_dir + 'B' + ".xyz", unitB) - - # Get minimum and maximum in X, Y and Z axes for molecule A - Xmin, Xmax, Ymin, Ymax, Zmin, Zmax = ( - unitA[1].min(), - unitA[1].max(), - unitA[2].min(), - unitA[2].max(), - unitA[3].min(), - unitA[3].max(), - ) - Xdis, Ydis, Zdis = Xmax - Xmin, Ymax - Ymin, Zmax - Zmin - - # Create a Dataframe for molecule A size - SmolA = pd.DataFrame() - SmolA['Min'] = [Xmin, Ymin, Zmin] - SmolA['Max'] = [Xmax, Ymax, Zmax] - SmolA['Dis'] = [Xdis, Ydis, Zdis] - - # rename index to match with columns of XYZ coordinates (unitA) - SmolA.index = [1, 2, 3] - - # Keep a copy the Dataframe for later use - SmolA_copy = SmolA.copy() - - # sort and select the longest axis - SmolA = SmolA.sort_values(by='Dis', ascending=False).head(1) - - # list other two axes - other_axes = [1, 2, 3] - other_axes.remove(SmolA.index.values[0]) - - # Check distance between A and B and increase it if necessary - def adjust_unitB(unitA, unitB_mod, ABdis, down=False): - dist = cdist(unitA[[1, 2, 3]].values, unitB_mod[[1, 2, 3]].values) - while (dist < ABdis).any(): - adj_dis = ABdis + 0.1 - np.min(dist) - if down is False: - unitB_mod = BElib.move_barycenter( - unitB_mod, - [adj_dis, adj_dis, adj_dis], - origin=False, - barycenter=False, - ) - else: - unitB_mod = BElib.move_barycenter( - unitB_mod, - [-adj_dis, -adj_dis, -adj_dis], - origin=False, - barycenter=False, - ) - dist = cdist(unitA[[1, 2, 3]].values, unitB_mod[[1, 2, 3]].values) - return unitB_mod - - # Divide molecule A into Ndimer/2 parts - part_dis = SmolA.Dis.values[0] / (int(self.Ndimer / 2)) - part_min = SmolA.Min.values[0] - count = 1 - for i in range(int(self.Ndimer / 2)): - part_max = part_min + part_dis - part_xyz = unitA.loc[ - (unitA[SmolA.index.values[0]] > part_min) - & (unitA[SmolA.index.values[0]] < part_max) - ] - # Calculate mid of max and min for the part of the molecule A - part_mid = part_min + (part_max - part_min) / 2 - # Get subparts; in up, we will consider max of other two axes and vice versa - sub_part_up = part_xyz.loc[ - (part_xyz[SmolA.index.values[0]] > part_min) - & (part_xyz[SmolA.index.values[0]] < part_mid) - ] - sub_part_down = part_xyz.loc[ - (part_xyz[SmolA.index.values[0]] > part_mid) - & (part_xyz[SmolA.index.values[0]] < part_max) - ] - - # Move molecule B near to origin; note that all coordinates are positive - unitB = BElib.move_barycenter(unitB, '', origin=True, barycenter=False) - - # Get an atom with Max of two other axes - # UP - dis_axis1_up = ( - SmolA_copy.loc[other_axes[0]].Max - sub_part_up[other_axes[0]].max() - ) - dis_axis2_up = ( - SmolA_copy.loc[other_axes[1]].Max - sub_part_up[other_axes[1]].max() - ) - if dis_axis1_up <= dis_axis2_up: - atom_up = sub_part_up[ - sub_part_up[other_axes[0]] == sub_part_up[other_axes[0]].max() - ] - unitB[other_axes[0]] = unitB[other_axes[0]] + self.ABdis - - else: - atom_up = sub_part_up[ - sub_part_up[other_axes[1]] == sub_part_up[other_axes[1]].max() - ] - unitB[other_axes[1]] = unitB[other_axes[1]] + self.ABdis - - unitB_up = BElib.move_barycenter( - unitB, - [atom_up[1].values[0], atom_up[2].values[0], atom_up[3].values[0]], - origin=False, - barycenter=False, - ) - # Check distance between A and B and increase it if necessary - unitB_up = adjust_unitB(unitA, unitB_up, self.ABdis, down=False) - - # Combine with unitA - unitAB_up = pd.concat([unitA, unitB_up]) - bd.gen_xyz(out_dir + self.OutFile + str(count) + ".xyz", unitAB_up) - - # Move molecule B near to origin; note that all coordinates are positive - unitB = BElib.move_barycenter(unitB, '', origin=True, barycenter=False) - - # DOWN - dis_axis1_down = ( - sub_part_down[other_axes[0]].min() - SmolA_copy.loc[other_axes[0]].Min - ) - dis_axis2_down = ( - sub_part_down[other_axes[1]].min() - SmolA_copy.loc[other_axes[1]].Min - ) - if dis_axis1_down <= dis_axis2_down: - atom_down = sub_part_down[ - sub_part_down[other_axes[0]] == sub_part_down[other_axes[0]].min() - ] - unitB[other_axes[0]] = unitB[other_axes[0]] - self.ABdis - - else: - atom_down = sub_part_down[ - sub_part_down[other_axes[1]] == sub_part_down[other_axes[1]].min() - ] - unitB[other_axes[1]] = unitB[other_axes[1]] - self.ABdis - - unitB_down = BElib.move_barycenter( - unitB, - [ - atom_down[1].values[0], - atom_down[2].values[0], - atom_down[3].values[0], - ], - origin=False, - barycenter=False, - ) - - # Check distance between A and B and increase it if necessary - unitB_down = adjust_unitB(unitA, unitB_down, self.ABdis, down=True) - - # Combine with unitA - unitAB_down = pd.concat([unitA, unitB_down]) - bd.gen_xyz(out_dir + self.OutFile + str(count + 1) + ".xyz", unitAB_down) - - part_min = part_max - count += 2 - - # Delete INPUT xyz directory - if os.path.isdir(OutDir_xyz): - shutil.rmtree(OutDir_xyz) diff --git a/psp/NetworkBuilder.py b/psp/NetworkBuilder.py deleted file mode 100755 index dd3ca33..0000000 --- a/psp/NetworkBuilder.py +++ /dev/null @@ -1,137 +0,0 @@ -import numpy as np -import pandas as pd -import psp.PSP2_lib as lib -import psp.PSP_lib as bd -import os -import shutil -import time -import multiprocessing -from joblib import Parallel, delayed -import psp.output_lib as out_lib -from tqdm import tqdm - - -class Builder: - def __init__( - self, - Dataframe, - NCores=0, - ID_col='ID', - SMILES_col='smiles', - OutDir='networks', - Inter_Mol_Dis=6, - IrrStruc=False, - OPLS=False, - GAFF2=False, - GAFF2_atom_typing='pysimm', - Subscript=False, - ): - self.ID_col = ID_col - self.SMILES_col = SMILES_col - self.OutDir = OutDir - self.Dataframe = Dataframe - self.NCores = NCores - self.Inter_Mol_Dis = Inter_Mol_Dis - self.IrrStruc = IrrStruc - self.OPLS = OPLS - self.GAFF2 = GAFF2 - self.GAFF2_atom_typing = GAFF2_atom_typing - self.Subscript = Subscript - - # list of molecules name and CORRECT/WRONG - def Build(self): - if self.Subscript is False: - out_lib.print_psp_info() # Print PSP info - out_lib.print_input("NetworkBuilder", self.Dataframe) - - if self.OPLS is True: - self.NCores = 1 - if self.NCores <= 0: - ncore_print = 'All' - else: - ncore_print = self.NCores - - print( - "\n", - "Additional information: ", - "\n", - "Run short MD simulation: ", - self.IrrStruc, - "\n", - "Generate OPLS parameter file: ", - self.OPLS, - "\n", - "Intermolecular distance in POSCAR: ", - self.Inter_Mol_Dis, - "\n", - "Number of cores: ", - ncore_print, - "\n", - "Output Directory: ", - self.OutDir, - "\n", - ) - - # location of directory for VASP inputs (polymers) and build a directory - out_dir = self.OutDir + '/' - bd.build_dir(out_dir) - - # Directories - # Working directory - bd.build_dir('work_dir/') - - start_1 = time.time() - list_out_xyz = 'output_NB.csv' - chk_tri = [] - - df = self.Dataframe.copy() - df[self.ID_col] = df[self.ID_col].apply(str) - - if self.NCores == 0: - self.NCores = multiprocessing.cpu_count() - 1 - - if self.NCores == -1 or self.IrrStruc is True: - NCores_opt = 0 - self.NCores = 1 - else: - NCores_opt = 1 - - result = Parallel(n_jobs=self.NCores)( - delayed(lib.build_pn)( - unit_name, - df, - self.ID_col, - self.SMILES_col, - self.Inter_Mol_Dis, - self.IrrStruc, - self.OPLS, - self.GAFF2, - self.GAFF2_atom_typing, - NCores_opt, - out_dir, - ) - for unit_name in tqdm( - df[self.ID_col].values, desc='Building polymer networks ...', - ) - ) - - for i in result: - chk_tri.append([i[0], i[1]]) - - chk_tri = pd.DataFrame(chk_tri, columns=['ID', 'Result']) - chk_tri.to_csv(list_out_xyz) - - bd.del_tmp_files() - - # Delete work directory - if os.path.isdir('work_dir/'): - shutil.rmtree('work_dir/') - - end_1 = time.time() - out_lib.print_out( - chk_tri, - "Polymer networks", - np.round((end_1 - start_1) / 60, 2), - self.Subscript, - ) - return chk_tri diff --git a/psp/PSP2_lib.py b/psp/PSP2_lib.py deleted file mode 100755 index 4303a88..0000000 --- a/psp/PSP2_lib.py +++ /dev/null @@ -1,899 +0,0 @@ -from rdkit import Chem -from rdkit.Chem import AllChem -from openbabel import openbabel as ob -import re -import pandas as pd -import os -import psp.PSP_lib as bd -import psp.MD_lib as MDlib -from LigParGenPSP import Converter -import random -import statistics - -obConversion = ob.OBConversion() -ff = ob.OBForceField.FindForceField('UFF') - - -def is_nan(x): - return x != x - - -def optimize_geometry(mol1): - ff.Setup(mol1) - ff.ConjugateGradients(100000) - ff.SteepestDescent(100) - ff.UpdateCoordinates(mol1) - return mol1 - - -# Get Idx for dummy atom -def get_linking_Idx(m, dum, iso_dum): - isotope = int(iso_dum.replace(dum, '')) - for atom in m.GetAtoms(): - if atom.GetSymbol() == dum and atom.GetIsotope() == isotope: - if len([x.GetIdx() for x in atom.GetNeighbors()]) > 1: - print("Check your SMILES") - exit() - return atom.GetIdx(), [x.GetIdx() for x in atom.GetNeighbors()][0] - - -def get3DfromRDKitmol(m, dir_xyz, unit_name): - m2 = Chem.AddHs(m) - AllChem.Compute2DCoords(m2) - AllChem.EmbedMolecule(m2) - AllChem.UFFOptimizeMolecule(m2, maxIters=200) - Chem.MolToXYZFile(m2, dir_xyz + '/' + unit_name + '.xyz') - - -def build_network(pd_Idx, dum, mol1, mol2, mol_list): - builder = ob.OBBuilder() - builder.SetKeepRings() - - # Dum atom, mol1, mol2, connecting atoms for this particular case - pd_Idx_ind = pd_Idx[pd_Idx['dum'] == dum] - - # Get mol1 and mol2 Idx - Id_smi1, Id_smi2 = pd_Idx_ind['smi1'].values[0], pd_Idx_ind['smi2'].values[0] - pd_Idx = update_df_IDx(pd_Idx, mol1, mol_list, pd_Idx_ind, Id_smi1, Id_smi2) - smi1_Idx = pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'] - smi2_Idx = pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'] - - # Combine mol1 and mol2 - if all(x in mol_list for x in [Id_smi1, Id_smi2]): - mol1.AddBond(smi1_Idx[1] + 1, smi2_Idx[1] + 1, 1) - else: - mol1 += mol2 - builder.Connect(mol1, smi1_Idx[1] + 1, smi2_Idx[1] + 1) - - # Delete H atom from mol1/smi1 - mol1.DeleteAtom(mol1.GetAtom(smi1_Idx[0] + 1)) # OpenBabel counts from 1 - - # Delete H atom from mol2/smi2 - if smi1_Idx[0] < smi2_Idx[0]: - mol1.DeleteAtom( - mol1.GetAtom(smi2_Idx[0]) - ) # One H atom deleted from smi1; so -1 is added - else: - mol1.DeleteAtom(mol1.GetAtom(smi2_Idx[0] + 1)) - - # Optimize geometry - ff.Setup(mol1) - if all(x in mol_list for x in [Id_smi1, Id_smi2]): - ff.ConjugateGradients(1000) - else: - ff.ConjugateGradients(1000) - ff.SteepestDescent(100) - ff.UpdateCoordinates(mol1) - return mol1, mol1, pd_Idx - - -def update_df_IDx(pd_Idx, mol1, mol_list, pd_Idx_ind, Id_smi1, Id_smi2): - # Number atoms molecule 1 - n_mol1 = mol1.NumAtoms() - - # Update IDx of mol2 - # Condition 1: if mol2 doesn't exist in the list - # Add len(mol1) to all mol2 Idx - if Id_smi2 not in mol_list: - for index, row in pd_Idx.iterrows(): - if row['smi2'] == Id_smi2: - pd_Idx.at[index, 'frag2'] = [x + n_mol1 for x in row['frag2']] - if row['smi1'] == Id_smi2: - pd_Idx.at[index, 'frag1'] = [x + n_mol1 for x in row['frag1']] - - # Condition 2: if mol1 doesn't exist in the list - # Add len(mol1) to all Idx already in the list - # Modification will be performed from the current index # pd_Idx[pd_Idx_ind.index.values[0]:] - elif Id_smi1 not in mol_list: - for index, row in pd_Idx.iterrows(): - if row['smi2'] in mol_list: - pd_Idx.at[index, 'frag2'] = [x + n_mol1 for x in row['frag2']] - - # Find out number of H atoms removed - if Id_smi1 in mol_list: - mol_list_smi1 = mol_list[: mol_list.index(Id_smi1)] - else: - mol_list_smi1 = [] - - if Id_smi2 in mol_list: - mol_list_smi2 = mol_list[: mol_list.index(Id_smi2)] - else: - mol_list_smi2 = [] - - # Get index for the first row that has smi1 or smi2 - smi1_start_id_list = [pd_Idx[pd_Idx['smi1'] == Id_smi1].head(1).index.values[0]] - try: - smi1_start_id_list += [ - pd_Idx[pd_Idx['smi2'] == Id_smi1].head(1).index.values[0] - ] - except Exception: - pass - smi1_start_id = min(smi1_start_id_list) - - smi2_start_id_list = [pd_Idx[pd_Idx['smi2'] == Id_smi2].head(1).index.values[0]] - try: - smi2_start_id_list += [ - pd_Idx[pd_Idx['smi1'] == Id_smi2].head(1).index.values[0] - ] - except Exception: - pass - smi2_start_id = min(smi2_start_id_list) - - # Get pd starting form first smi1(smi2) to the current index - pd_Idx_smi1_start = pd_Idx[smi1_start_id: pd_Idx_ind.index.values[0]] - pd_Idx_smi2_start = pd_Idx[smi2_start_id: pd_Idx_ind.index.values[0]] - - count_delH_smi1 = 0 - count_delH_smi2 = ( - 0 # 1 is added for removal of H atoms from corresponding smi1/mol1 - ) - smi1_dum, smi1_link = 0, 0 - smi2_dum, smi2_link = 0, 0 - - # Number of H atoms removed that affect smi1 Idx - for index1, row1 in pd_Idx_smi1_start.iterrows(): - if row1['smi1'] in mol_list_smi1: - count_delH_smi1 += 1 - if row1['smi2'] in mol_list_smi1: - count_delH_smi1 += 1 - if row1['smi1'] == Id_smi1: - if row1['frag1'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'][0]: - smi1_dum += 1 - if row1['frag1'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'][1]: - smi1_link += 1 - if row1['smi2'] == Id_smi1: - if row1['frag2'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'][0]: - smi1_dum += 1 - if row1['frag2'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'][1]: - smi1_link += 1 - - # Number of H atoms removed that affect smi2 Idx - for index2, row2 in pd_Idx_smi2_start.iterrows(): - if row2['smi1'] in mol_list_smi2: - count_delH_smi2 += 1 - if row2['smi2'] in mol_list_smi2: - count_delH_smi2 += 1 - if row2['smi1'] == Id_smi2: - if row2['frag1'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'][0]: - smi2_dum += 1 - if row2['frag1'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'][1]: - smi2_link += 1 - if row2['smi2'] == Id_smi2: - if row2['frag2'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'][0]: - smi2_dum += 1 - if row2['frag2'][0] < pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'][1]: - smi2_link += 1 - - # Adjust of Idx for other molecular fragments - pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'] = [ - x - count_delH_smi1 for x in pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'] - ] - pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'] = [ - x - count_delH_smi2 for x in pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'] - ] - # Adjust of Idx for the same molecular fragments - pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'][0] -= smi1_dum - pd_Idx.at[pd_Idx_ind.index.values[0], 'frag1'][1] -= smi1_link - - pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'][0] -= smi2_dum - pd_Idx.at[pd_Idx_ind.index.values[0], 'frag2'][1] -= smi2_link - return pd_Idx - - -def build_pn( - unit_name, - df_smiles, - id, - smiles, - inter_mol_dis, - irr_struc, - opls, - gaff2, - GAFF2_atom_typing, - ncore_opt, - out_dir, -): - result = 'FAILURE' - # location of input XYZ files - xyz_in_dir = 'work_dir/' + unit_name - bd.build_dir(xyz_in_dir) - - # Get SMILES - smiles_each = df_smiles[df_smiles[id] == unit_name][smiles].values[0] - - # Get details of dummy and connecting atoms of all fragments and OBmol of them - pd_Idx, OBMol_list, OBMol_Mwt = get_Idx_mol(unit_name, smiles_each) - - mol_list = [] - for index, row in pd_Idx.iterrows(): - # Add the first atom to the mol_list - if index == 0: - mol_list.append(row['smi1']) - - # Combine mol1/smi1 and mol2/smi2 - OBMol_list[row['smi1']], OBMol_list[row['smi2']], pd_Idx = build_network( - pd_Idx, - row['dum'], - OBMol_list[row['smi1']], - OBMol_list[row['smi2']], - mol_list, - ) - - if index == pd_Idx.index[-1]: - # Generate Geometry of the polymer network - out_xyz = os.path.join(out_dir, unit_name + '.xyz') - obConversion.WriteFile(OBMol_list[row['smi1']], out_xyz) - result = 'SUCCESS' - else: - # Update mol_list - if row['smi1'] not in mol_list: - mol_list = [row['smi1']] + mol_list - if row['smi2'] not in mol_list: - mol_list = mol_list + [row['smi2']] - return unit_name, result - - -def get_Idx_mol(unit_name, smiles_each, Mwt_polymer=0): - L_count = len(list(set(re.findall(r"\[L(.*?)]", smiles_each)))) - dum = 'H' - - smi_list = smiles_each.split(".") - dum_list = [] - smi1_list = [] - smi2_list = [] - - for i in range(1, L_count + 1): - dum_list.append(str(i + 4) + dum) - smi_link_list_ind = [] - smi_copy = [] - for j in range(len(smi_list)): - if smi_list[j].find('[L' + str(i) + ']') != -1: # Contains given substring - smi_copy.append(smi_list[j]) # saved to varify the input SMILES - smi_list[j] = smi_list[j].replace( - '[L' + str(i) + ']', '[' + str(i + 4) + dum + ']', 1 - ) - smi_link_list_ind.append(j) - smi1_list.append(smi_link_list_ind[0]) - if len(smi_link_list_ind) == 2: - smi2_list.append(smi_link_list_ind[1]) - elif len(smi_copy) == 1 and smi_copy[0].count('[L' + str(i) + ']') == 1: - smi2_list.append(None) - else: - print("Error in SMILES: (1) The same dummy atom found in > 2 places") - print( - " : (2) The same dummy atom found in >= 2 places in a single SMILES" - ) - print(" : Each dummy atom defines a bond between two atoms.") - exit() - - # Prepare a DataFrame for Idx - pd_Idx = pd.DataFrame(dum_list, columns=['dum']) - pd_Idx['smi1'] = smi1_list - pd_Idx['smi2'] = smi2_list - - frag1_Idx, frag2_Idx = [], [] - for index, row in pd_Idx.iterrows(): - a, b = get_linking_Idx( - Chem.MolFromSmiles(smi_list[row['smi1']]), dum, row['dum'] - ) - frag1_Idx.append([a, b]) - if row['smi2'] is not None: - c, d = get_linking_Idx( - Chem.MolFromSmiles(smi_list[row['smi2']]), dum, row['dum'] - ) - frag2_Idx.append([c, d]) - else: - frag2_Idx.append([None, None]) - pd_Idx['frag1'] = frag1_Idx - pd_Idx['frag2'] = frag2_Idx - - # Get 3D geometry for each fragment - obConversion.SetInFormat("xyz") - OBMol_list = [] - OBMol_Mwt = [] - for i in range(len(smi_list)): - get3DfromRDKitmol( - Chem.MolFromSmiles(smi_list[i]), 'work_dir/' + unit_name, str(i) - ) - path_xyz = os.path.join('work_dir/' + unit_name, str(i) + '.xyz') - mol = ob.OBMol() - obConversion.ReadFile(mol, path_xyz) - OBMol_list.append(mol) - if Mwt_polymer != 0: - OBMol_Mwt.append(mol.GetMolWt()) - return pd_Idx, OBMol_list, OBMol_Mwt - - -def end_cap(unit_name, OBMol, link1, link2, leftcap, rightcap): - obConversion.SetInFormat("xyz") - builder = ob.OBBuilder() - builder.SetKeepRings() - - leftcap = leftcap.replace('[*]', '[' + str(5) + 'H' + ']', 1) - rightcap = rightcap.replace('[*]', '[' + str(5) + 'H' + ']', 1) - - a_left, b_left = get_linking_Idx(Chem.MolFromSmiles(leftcap), 'H', '5H') - a_right, b_right = get_linking_Idx(Chem.MolFromSmiles(rightcap), 'H', '5H') - - # Generate OBmol - get3DfromRDKitmol(Chem.MolFromSmiles(leftcap), 'work_dir/' + unit_name, 'leftcap') - get3DfromRDKitmol(Chem.MolFromSmiles(rightcap), 'work_dir/' + unit_name, 'rightcap') - - path_xyz_left = os.path.join('work_dir/' + unit_name, 'leftcap.xyz') - path_xyz_right = os.path.join('work_dir/' + unit_name, 'rightcap.xyz') - - mol_left = ob.OBMol() - obConversion.ReadFile(mol_left, path_xyz_left) - - mol_right = ob.OBMol() - obConversion.ReadFile(mol_right, path_xyz_right) - - # Delete dummy atoms - mol_left.DeleteAtom(mol_left.GetAtom(a_left + 1)) - mol_right.DeleteAtom(mol_right.GetAtom(a_right + 1)) - - # Adjust linking atom IDx - if a_left < b_left: - b_left -= 1 - if a_right < b_right: - b_right -= 1 - - # Number atoms in leftcap and oligomer - n_left = mol_left.NumAtoms() - n_oligo = OBMol.NumAtoms() - - # Combine all OBMols - mol_left += OBMol - mol_left += mol_right - - if link2 < link1: - link1, link2 = link2, link1 - - # Add bonds - builder.Connect(mol_left, b_left + 1, n_left + link1 + 1) - builder.Connect(mol_left, n_left + link2 + 1, n_left + n_oligo + b_right + 1) - - return mol_left - - -def build_copoly( - unit_name, - df_smiles, - ID, - SMILES, - LeftCap, - RightCap, - Nunits, - Tunits, - Mwt, - Copoly_type, - define_BB, - NumConf, - Inter_Mol_Dis, - output_files, - Loop, - IrrStruc, - GAFF2_atom_typing, - NCores_opt, - out_dir, - seed, - rdkit_conf_param, -): - result = 'FAILURE' - - # number building blocks - if Nunits in df_smiles.columns: - Nunits = df_smiles[df_smiles[ID] == unit_name][Nunits].values.tolist()[0] - if type(Nunits) == int or type(Nunits) == float: - Nunits = [Nunits] - else: - Nunits = Nunits.strip().replace("[", "").replace("]", "").split(",") - else: - Nunits = [1] - - # Check given Molwt in g/mol for the polymer - if Mwt in df_smiles.columns: - Mwt = int(df_smiles[df_smiles[ID] == unit_name][Mwt].values[0]) - else: - Mwt = 0 - - # Check given total number of units present in a polymer - if Tunits in df_smiles.columns: - Tunits = int(df_smiles[df_smiles[ID] == unit_name][Tunits].values[0]) - else: - Tunits = 0 - - if Mwt == 0 and Tunits == 0: - Nunits = [int(item) for item in Nunits] - else: - Nunits = [float(item) for item in Nunits] - # Normalize against the sum to ensure that the sum is always 1.0 - Nunits = [float(item) / sum(Nunits) for item in Nunits] - - # Get SMILES of individual blocks - smiles_each = df_smiles[df_smiles[ID] == unit_name][SMILES].values[0] - smiles_dict = {} - for smi in smiles_each.strip().split(';'): - smiles_dict[smi.split(':')[0]] = smi.split(':')[1] - - # Generate an OBMol - OBMol = ob.OBMol() - - # Get details of dummy and connecting atoms of all fragments and OBmol of them - OBMol_dict = {} - pd_Idx_dict = {} - OBMol_Mwt_dict = {} - for key in smiles_dict: - xyz_in_dir_key = 'work_dir/' + unit_name + '_' + key - bd.build_dir(xyz_in_dir_key) - pd_Idx_dict[key], OBMol_dict[key], OBMol_Mwt_dict[key] = get_Idx_mol( - unit_name + '_' + key, smiles_dict[key], Mwt_polymer=Mwt, - ) - - if Loop in df_smiles.columns: - Loop = eval(str(df_smiles[df_smiles[ID] == unit_name][Loop].values[0])) - - if LeftCap in df_smiles.columns: - smiles_LCap_ = df_smiles[df_smiles[ID] == unit_name][LeftCap].values[0] - if is_nan(smiles_LCap_): - smiles_LCap_ = '[H][*]' - else: - smiles_LCap_ = '[H][*]' - - if RightCap in df_smiles.columns: - smiles_RCap_ = df_smiles[df_smiles[ID] == unit_name][RightCap].values[0] - if is_nan(smiles_RCap_): - smiles_RCap_ = '[H][*]' - else: - smiles_RCap_ = '[H][*]' - - # Copoly_type - if Copoly_type in df_smiles.columns: - Copoly_type = df_smiles[df_smiles[ID] == unit_name][Copoly_type].values[0] - else: - Copoly_type = 'UserDefined' - - # Define building blocks - blocks_dict = {} - if define_BB in df_smiles.columns: - define_BB_ = df_smiles[df_smiles[ID] == unit_name][define_BB].values[0] - if define_BB_ == 'R': - define_BB_ = list(smiles_dict.keys()) - define_BB_.sort() # to ensure it matches with Nunits - - # If Mwt is provided, update Nunits - if Mwt != 0: - update_Nunits = [] - for i in range(len(define_BB_)): - update_Nunits.append( - round((Nunits[i] * Mwt) / OBMol_Mwt_dict[define_BB_[i]][0]) - ) - Nunits = update_Nunits - - elif Tunits != 0: - Nunits = [round(Tunits * item) for item in Nunits] - - random_seq = [] - for i in range(len(define_BB_)): - random_seq.extend([define_BB_[i]] * Nunits[i]) - if isinstance(seed, int): - random.seed(seed) - random.shuffle(random_seq) - blocks_dict[0] = random_seq - print("\n Polymer building blocks are arranged in the following order: ") - print("", '-'.join(random_seq)) - print("\n") - Nunits = [1] - else: - define_BB_ = define_BB_.split(':') - total_units = [] - for block in range(len(define_BB_)): - blocks_dict[block] = define_BB_[block].split('-') - total_units.extend(define_BB_[block].split('-')) - # print(OBMol_Mwt_dict) - # Calculate Mwt of each block repeating unit - if Mwt != 0 or Tunits != 0: - unit_list = list(smiles_dict.keys()) - unit_list.sort() - update_Nunits = [] - - if Mwt != 0: - for i in range(len(unit_list)): - update_Nunits.append( - round((Nunits[i] * Mwt) / OBMol_Mwt_dict[unit_list[i]][0]) - ) - elif Tunits != 0: - update_Nunits = [round(Tunits * item) for item in Nunits] - - BB_count = [] - for key in blocks_dict: - BB_each_count = [] - for j in blocks_dict[key]: - BB_each_count.append( - update_Nunits[(ord(j) - 65)] * (1 / total_units.count(j)) - ) - BB_count.append( - round(statistics.mean(BB_each_count)) - ) # Take average - Nunits = BB_count - - else: - define_BB_ = list(smiles_dict.keys()) - define_BB_.sort() - blocks_dict[0] = define_BB_ - - # location of input XYZ files - xyz_in_dir = 'work_dir/' + unit_name - bd.build_dir(xyz_in_dir) - - if Copoly_type == 'UserDefined': - OBMol, first, second = build_user_defined_poly( - blocks_dict, pd_Idx_dict, OBMol_dict, Nunits - ) - if Loop: - OBMol = build_loop(OBMol, first, second) - else: - OBMol = end_cap(unit_name, OBMol, first, second, smiles_LCap_, smiles_RCap_) - OBMol = optimize_geometry(OBMol) - result = 'SUCCESS' - - if result == 'SUCCESS': # Fix seed issue - - list_conf = OBmolConfSearchRDkit( - unit_name, OBMol, 'work_dir/', rdkit_conf_param - ) - - n = 1 # Conformer sl number - for OBconf in list_conf: - GenOutput( - unit_name, - OBconf, - output_files, - out_dir, - Inter_Mol_Dis, - GAFF2_atom_typing, - n, - ) - n += 1 - return unit_name, result - - -def OBmolConfSearchRDkit( - unitname, - mol, - work_dir, - rdkit_conf_param, - Nconf=1, - NCores_opt=0, - seed=None, - NAttempt=10000, - BasicKnowledge=True, - RmsThresh=0.1, - ExpTorsionAnglePref=True, - enforceChirality=False, -): - list_conf = [] - - # Set parameters - if 'numConfs' in rdkit_conf_param[0].keys(): - Nconf = rdkit_conf_param[0]['numConfs'] - - if 'numThreads' in rdkit_conf_param[0].keys(): - NCores_opt = rdkit_conf_param[0]['numThreads'] - - if 'randomSeed' in rdkit_conf_param[0].keys(): - seed = rdkit_conf_param[0]['randomSeed'] - - if 'maxAttempts' in rdkit_conf_param[0].keys(): - NAttempt = rdkit_conf_param[0]['maxAttempts'] - - if 'useBasicKnowledge' in rdkit_conf_param[0].keys(): - BasicKnowledge = rdkit_conf_param[0]['useBasicKnowledge'] - - if 'pruneRmsThresh' in rdkit_conf_param[0].keys(): - RmsThresh = rdkit_conf_param[0]['pruneRmsThresh'] - - if 'useExpTorsionAnglePrefs' in rdkit_conf_param[0].keys(): - ExpTorsionAnglePref = rdkit_conf_param[0]['useExpTorsionAnglePrefs'] - - if 'enforceChirality' in rdkit_conf_param[0].keys(): - enforceChirality = rdkit_conf_param[0]['enforceChirality'] - - if Nconf == 1: - list_conf.append(mol) - return list_conf - - if seed is None: - seed = random.randint(1, 100) - - if seed == 0: - seed = 10 - - obConversion.SetInAndOutFormats("xyz", "mol") - path_ini_geo = os.path.join(work_dir, unitname + '.mol') - obConversion.WriteFile(mol, path_ini_geo) - - m1 = Chem.MolFromMolFile(path_ini_geo) - m2 = Chem.AddHs(m1) - if m2 is not None: - cids = AllChem.EmbedMultipleConfs( - m2, - numConfs=Nconf, - numThreads=NCores_opt, - randomSeed=seed, - maxAttempts=NAttempt, - useBasicKnowledge=BasicKnowledge, - pruneRmsThresh=RmsThresh, - useExpTorsionAnglePrefs=ExpTorsionAnglePref, - enforceChirality=enforceChirality, - ) - if len(cids) < 1: - list_conf.append(mol) - print("Couldn't generate multiple conformers ............") - return list_conf - - n = 0 - for cid in cids: - n += 1 - path_out_geo = os.path.join(work_dir, unitname + 'conf_' + str(n) + '.xyz') - AllChem.UFFOptimizeMolecule(m2, confId=cid) - Chem.MolToXYZFile(m2, path_out_geo, confId=cid) - - # Read each conformer as OBMol - mol = ob.OBMol() - obConversion.ReadFile(mol, path_out_geo) - list_conf.append(mol) - - # Exit the function if you have desired number of conformers - if n == Nconf: - return list_conf - return list_conf - - -def GenOutput( - unitname, OBMol, list_output, output_dir, Inter_Mol_Dis, GAFF2_atom_typing, n -): - # Genrate an XYZ file - obConversion.SetOutFormat('xyz') - OBMol.SetTitle( - "Generated by OpenBabel@PSP --" - + " Conformer: " - + str(n) - + " -- Output format: " - + 'xyz' - ) - out_filename = os.path.join(output_dir, unitname + '_C' + str(n) + '.xyz') - obConversion.WriteFile(OBMol, out_filename) - - # Get Coordinates of the molecules - unit = pd.read_csv(out_filename, header=None, skiprows=2, delim_whitespace=True) - - # Generate a POSCAR file - POSCAR_list = ['poscar', 'POSCAR', 'VASP', 'vasp'] - if any(i in POSCAR_list for i in list_output): - out_filename = os.path.join(output_dir, unitname + '_C' + str(n) + '.vasp') - bd.gen_molecule_vasp(unitname, unit, 0, 0, Inter_Mol_Dis, out_filename) - - # Generate a LAMMPS datafile - LAMMPS_list = ['LAMMPS', 'lammps', 'lmp'] - if any(i in LAMMPS_list for i in list_output): - out_filename = os.path.join(output_dir, unitname + '_C' + str(n) + '.lmp') - MDlib.gen_sys_data( - out_filename, - unit, - "", - unit[1].min() - Inter_Mol_Dis / 2, - unit[1].max() + Inter_Mol_Dis / 2, - unit[2].min() - Inter_Mol_Dis / 2, - unit[2].max() + Inter_Mol_Dis / 2, - unit[3].min() - Inter_Mol_Dis / 2, - unit[3].max() + Inter_Mol_Dis / 2, - False, - Inter_Mol_Dis=Inter_Mol_Dis, - ) - - # Generate a LAMMPS GAFF2 datafile - GAFF_list = ['GAFF', 'GAFF2', 'gaff', 'gaff2'] - if any(i in GAFF_list for i in list_output): - out_filename = os.path.join(output_dir, unitname + '_C' + str(n)) - bd.get_gaff2(out_filename, OBMol, atom_typing=GAFF2_atom_typing) - - # Generate an LAMMPS OPLS datafile - OPLS_list = ['OPLS', 'OPLS-AA', 'opls', 'opls-aa'] - if any(i in OPLS_list for i in list_output): - gen_opls_data(unitname, OBMol, output_dir, unitname, n) - OPLS_list.append('pdb') - OPLS_list.append('PDB') - - output_generated = ( - POSCAR_list + LAMMPS_list + GAFF_list + OPLS_list + ['xyz', 'XYZ'] - ) - for i in output_generated: - if i in list_output: - list_output.remove(i) - GenOutputOB(unitname, OBMol, list_output, output_dir, n) - - -def gen_opls_data(unit_name, OBMol, output_dir, unitname, n): - # Generate a pdb file - obConversion.SetOutFormat('pdb') - OBMol.SetTitle( - "Generated by OpenBabel@PSP --" - + " Conformer: " - + str(n) - + " -- Output format: " - + 'pdb' - ) - out_filename_pdb = os.path.join(output_dir, unitname + '_C' + str(n) + '.pdb') - obConversion.WriteFile(OBMol, out_filename_pdb) - - # Generate an opls parameter file - print(unit_name, "Conformer - ", n, ": Generating OPLS parameter file ...") - out_filename = os.path.join(output_dir, unitname + '_C' + str(n) + '_opls') - try: - Converter.convert( - pdb=out_filename_pdb, resname=out_filename, charge=0, opt=0, outdir='.' - ) - print(unit_name, ": OPLS parameter file generated.") - except BaseException: - print('problem running LigParGen for :', out_filename_pdb) - - -def GenOutputOB(unitname, OBMol, list_OB_output, output_dir, n): - for i in list_OB_output: - obConversion.SetOutFormat(i) - OBMol.SetTitle( - "Generated by OpenBabel@PSP --" - + " Conformer: " - + str(n) - + " -- Output format: " - + i - ) - out_filename = os.path.join(output_dir, unitname + '_C' + str(n) + '.' + i) - obConversion.WriteFile(OBMol, out_filename) - - -def build_loop(OBMol, first, second): - OBMol.AddBond(first + 1, second + 1, 1) - return OBMol - - -def combine_AB(Amol, Bmol, second_A, first_B, second_B): - builder = ob.OBBuilder() - builder.SetKeepRings() - - # Number atoms in leftcap and oligomer - n_Amol = Amol.NumAtoms() - - Amol += Bmol - builder.Connect(Amol, second_A + 1, first_B + n_Amol + 1) - return Amol, second_B + n_Amol - - -def combine_A_ntimes(OBMol, first, second, n): - builder = ob.OBBuilder() - builder.SetKeepRings() - # Number atoms in leftcap and oligomer - n_OBmol = OBMol.NumAtoms() - - # Reorder first and second linking atoms - if second < first: - first, second = second, first - - main_obmol = ob.OBMol() - main_obmol += OBMol - for i in range(n - 1): - main_obmol += OBMol - builder.Connect(main_obmol, second + 1, first + (i + 1) * n_OBmol + 1) - second = second + n_OBmol - - return main_obmol, first, second - - -def combine_A_ntimes_pl(OBMol, first, second, n): - builder = ob.OBBuilder() - builder.SetKeepRings() - # Number atoms in leftcap and oligomer - n_OBmol = OBMol.NumAtoms() - - # Reorder first and second linking atoms - if second < first: - first, second = second, first - - main_obmol = ob.OBMol() - main_obmol = OBMol * n - for i in range(n - 1): - builder.Connect(main_obmol, second + 1, first + (i + 1) * n_OBmol + 1) - second = second + n_OBmol - - return main_obmol, first, second - - -def remove_H_get_links(df, OBMol): - OBMol_copy = ob.OBMol() # otherwise it will update the orginal OBMol - OBMol_copy += OBMol - - # Delete dummy H atoms - if df['frag1'][0][0] > df['frag1'][1][0]: - OBMol_copy.DeleteAtom(OBMol_copy.GetAtom(df['frag1'][0][0] + 1)) - OBMol_copy.DeleteAtom(OBMol_copy.GetAtom(df['frag1'][1][0] + 1)) - else: - OBMol_copy.DeleteAtom(OBMol_copy.GetAtom(df['frag1'][1][0] + 1)) - OBMol_copy.DeleteAtom(OBMol_copy.GetAtom(df['frag1'][0][0] + 1)) - - # Find out first and second linking atoms - if df['frag1'][0][1] < df['frag1'][1][1]: - first_atom = df['frag1'][0][1] - second_atom = df['frag1'][1][1] - else: - first_atom = df['frag1'][1][1] - second_atom = df['frag1'][0][1] - - # Adjust IDx of the first linking atom - if first_atom > df['frag1'][0][0] and first_atom > df['frag1'][1][0]: - first_atom -= 2 - elif first_atom > df['frag1'][0][0] or first_atom > df['frag1'][1][0]: - first_atom -= 1 - - # Adjust IDx of the second linking atom - if second_atom > df['frag1'][0][0] and second_atom > df['frag1'][1][0]: - second_atom -= 2 - elif second_atom > df['frag1'][0][0] or second_atom > df['frag1'][1][0]: - second_atom -= 1 - - if second_atom < first_atom: - first_atom, second_atom = second_atom, first_atom - - return OBMol_copy, first_atom, second_atom - - -def build_user_defined_poly(blocks_dict, pd_Idx_dict, OBMol_dict, Nunits): - final_obmol = ob.OBMol() - count_blocks, blockA_first, blockA_second = 0, 0, 0 - for key in blocks_dict: - count_blocks += 1 - main_obmol, first_A, second_A = remove_H_get_links( - pd_Idx_dict[blocks_dict[key][0]], OBMol_dict[blocks_dict[key][0]][0] - ) # NOTE: it doesn't accept '.' in SMILES - if len(blocks_dict[key]) > 1: - for i in range(1, len(blocks_dict[key])): - obmol, first_B, second_B = remove_H_get_links( - pd_Idx_dict[blocks_dict[key][i]], OBMol_dict[blocks_dict[key][i]][0] - ) - main_obmol, second_A = combine_AB( - main_obmol, obmol, second_A, first_B, second_B - ) - main_obmol, first, second = combine_A_ntimes( - main_obmol, first_A, second_A, Nunits[key] - ) - - # Connect blocks - if count_blocks > 1: - final_obmol, blockA_second = combine_AB( - final_obmol, main_obmol, blockA_second, first, second - ) - else: - final_obmol += main_obmol - blockA_first = first - blockA_second = second - return final_obmol, blockA_first, blockA_second diff --git a/test/AmorphousBuilder2/alternating.csv b/test/AmorphousBuilder2/alternating.csv deleted file mode 100644 index 9ba2989..0000000 --- a/test/AmorphousBuilder2/alternating.csv +++ /dev/null @@ -1,2 +0,0 @@ -ID,smiles,Mwt,Nunits,LeftCap,RightCap,define_BB,Loop,Num,NumConf -test,A:[L1]CCCCCC[L2];B:[L1]C1C2C([L2])C12,0,[5],C(Cl)(Cl)(Cl)[*],C(F)(F)(F)[*],A-B,False,4,1 diff --git a/test/AmorphousBuilder2/amor_model.py b/test/AmorphousBuilder2/amor_model.py deleted file mode 100644 index 1c6a375..0000000 --- a/test/AmorphousBuilder2/amor_model.py +++ /dev/null @@ -1,17 +0,0 @@ -import pandas as pd -import psp.AmorphousBuilder2 as ab - -input_df = pd.read_csv("alternating.csv") -amor = ab.Builder( - input_df, - ID_col="ID", - SMILES_col="smiles", - OutDir='amor_model', - rdkit_conf_param={'numConfs':2, 'numThreads':0, 'randomSeed':2, 'ExpTorsionAnglePref': False, 'BasicKnowledge': False}, - NumModel=1, - LeftCap = "LeftCap", - RightCap = "RightCap", - density=0.65, - box_type='c', -) -amor.Build() diff --git a/test/AmorphousBuilder2/amor_model/amor_model.data b/test/AmorphousBuilder2/amor_model/amor_model.data deleted file mode 100644 index f967e55..0000000 --- a/test/AmorphousBuilder2/amor_model/amor_model.data +++ /dev/null @@ -1,568 +0,0 @@ -### # LAMMPS data file written by PSP ### -552 atoms -4 atom types -0.0 20.688360370515866 xlo xhi -0.0 20.688360370515866 ylo yhi -0.0 20.688360370515866 zlo zhi - -Masses - -1 12.011 -2 35.453 -3 18.998 -4 1.008 - -Atoms - - 1 1 0 11.129 1.498 17.099 - 2 1 0 8.287 1.515 2.924 - 3 1 0 9.033 2.509 3.828 - 4 1 0 10.390 1.983 4.356 - 5 1 0 11.038 2.957 5.351 - 6 1 0 11.540 4.265 4.712 - 7 1 0 11.937 5.261 5.812 - 8 1 0 12.523 6.586 5.291 - 9 1 0 12.859 10.640 1.580 - 10 1 0 13.237 10.755 3.076 - 11 1 0 12.230 10.313 4.146 - 12 1 0 11.750 8.853 4.028 - 13 1 0 10.722 8.584 5.143 - 14 1 0 10.036 7.217 5.127 - 15 1 0 9.260 6.917 3.831 - 16 1 0 8.421 4.558 3.073 - 17 1 0 8.306 5.734 4.028 - 18 1 0 8.942 4.433 4.507 - 19 1 0 9.414 3.443 3.449 - 20 1 0 10.783 3.586 2.746 - 21 1 0 11.767 7.401 4.217 - 22 1 0 10.273 7.208 3.982 - 23 1 0 9.323 7.922 4.930 - 24 1 0 10.756 8.405 4.805 - 25 1 0 11.413 10.508 1.118 - 26 1 0 11.868 4.484 3.357 - 27 1 0 10.578 11.785 1.006 - 28 1 0 17.924 16.787 1.696 - 29 1 0 16.220 14.371 4.872 - 30 1 0 16.336 14.111 3.367 - 31 1 0 5.574 14.305 9.647 - 32 1 0 2.762 14.124 1.498 - 33 1 0 4.198 14.663 1.339 - 34 1 0 5.010 14.638 2.637 - 35 1 0 6.448 15.118 2.379 - 36 1 0 7.284 15.142 3.661 - 37 1 0 6.918 16.278 4.638 - 38 1 0 7.194 15.050 6.776 - 39 1 0 7.717 16.220 5.958 - 40 1 0 8.644 15.039 6.233 - 41 1 0 8.282 14.306 7.504 - 42 1 0 8.040 12.779 7.526 - 43 1 0 7.505 12.116 6.235 - 44 1 0 14.754 16.149 2.779 - 45 1 0 15.829 17.171 3.141 - 46 1 0 16.721 17.682 1.999 - 47 1 0 15.337 17.104 1.714 - 48 1 0 8.552 11.980 5.114 - 49 1 0 7.904 11.361 3.859 - 50 1 0 8.879 11.023 2.720 - 51 1 0 9.791 12.179 2.266 - 52 1 0 12.096 11.873 1.057 - 53 1 0 12.246 4.147 4.812 - 54 1 0 13.343 5.122 5.276 - 55 1 0 13.696 5.057 6.767 - 56 1 0 0.941 16.811 18.064 - 57 1 0 3.516 16.795 18.471 - 58 1 0 2.276 17.558 18.013 - 59 1 0 3.274 16.991 16.993 - 60 1 0 4.146 15.824 17.448 - 61 1 0 3.540 14.402 17.512 - 62 1 0 2.450 14.035 16.486 - 63 1 0 2.840 14.349 15.038 - 64 1 0 1.736 13.887 14.074 - 65 1 0 2.071 14.215 12.617 - 66 1 0 1.712 7.360 9.691 - 67 1 0 2.172 7.680 11.109 - 68 1 0 1.562 8.901 11.801 - 69 1 0 0.873 8.294 10.587 - 70 1 0 1.965 15.712 12.262 - 71 1 0 3.908 15.883 10.729 - 72 1 0 2.396 16.021 10.812 - 73 1 0 2.989 14.915 9.944 - 74 1 0 2.321 10.224 11.611 - 75 1 0 3.789 10.076 12.058 - 76 1 0 4.601 11.380 12.092 - 77 1 0 4.581 12.199 10.785 - 78 1 0 5.559 13.383 10.890 - 79 1 0 2.299 8.079 8.455 - 80 1 0 3.642 8.812 8.572 - 81 1 0 4.821 7.942 9.051 - 82 1 0 6.076 8.830 9.154 - 83 1 0 8.942 7.183 6.215 - 84 1 0 8.203 5.866 5.897 - 85 1 0 7.480 5.265 7.108 - 86 1 0 8.387 4.831 8.273 - 87 1 0 7.502 4.451 9.475 - 88 1 0 8.267 3.986 10.722 - 89 1 0 12.527 5.451 7.693 - 90 1 0 12.279 5.052 10.252 - 91 1 0 13.021 5.728 9.115 - 92 1 0 13.676 4.572 9.852 - 93 1 0 12.762 3.640 10.640 - 94 1 0 17.393 13.718 5.621 - 95 1 0 11.975 2.506 9.942 - 96 1 0 13.915 1.585 8.499 - 97 1 0 14.235 1.009 7.108 - 98 1 0 15.734 0.806 6.845 - 99 1 0 16.487 2.151 6.708 -100 1 0 9.351 4.896 11.346 -101 1 0 9.438 6.382 11.026 -102 1 0 8.522 7.330 11.794 -103 1 0 8.776 5.932 12.331 -104 1 0 17.968 2.002 6.323 -105 1 0 7.160 7.617 11.151 -106 1 0 7.334 8.175 9.726 -107 1 0 12.431 1.980 8.568 -108 1 0 17.334 13.985 7.127 -109 1 0 15.155 14.673 2.551 -110 1 0 1.898 14.695 2.647 -111 1 0 11.747 5.396 13.019 -112 1 0 10.621 5.152 11.999 -113 1 0 11.252 4.751 10.652 -114 1 0 10.248 4.464 9.526 -115 1 0 9.326 16.736 12.788 -116 1 0 10.494 15.820 12.351 -117 1 0 10.314 14.340 12.738 -118 1 0 11.552 13.528 12.310 -119 1 0 11.432 12.007 12.493 -120 1 0 11.022 11.543 13.905 -121 1 0 9.877 9.248 14.446 -122 1 0 11.122 10.014 14.022 -123 1 0 10.327 9.216 12.986 -124 1 0 8.897 8.820 13.335 -125 1 0 7.710 9.797 13.169 -126 1 0 7.861 11.023 12.259 -127 1 0 9.207 5.536 9.131 -128 1 0 9.362 6.998 9.530 -129 1 0 10.261 7.879 8.668 -130 1 0 9.749 6.560 8.115 -131 1 0 17.685 15.432 7.530 -132 1 0 8.401 12.041 10.038 -133 1 0 8.899 11.950 8.594 -134 1 0 11.306 5.996 14.358 -135 1 0 10.279 11.283 8.446 -136 1 0 10.701 7.410 14.228 -137 1 0 9.713 16.166 15.371 -138 1 0 10.384 2.632 16.376 -139 1 0 8.906 2.308 16.053 -140 1 0 8.241 3.417 15.223 -141 1 0 8.017 4.729 15.996 -142 1 0 7.584 5.836 15.023 -143 1 0 7.261 7.184 15.695 -144 1 0 17.990 16.492 17.633 -145 1 0 18.351 17.549 15.277 -146 1 0 17.974 17.739 16.744 -147 1 0 16.896 17.717 15.651 -148 1 0 17.245 17.007 14.345 -149 1 0 17.209 15.461 14.287 -150 1 0 16.176 14.730 15.167 -151 1 0 14.750 15.270 15.018 -152 1 0 13.772 14.443 15.867 -153 1 0 12.339 14.974 15.774 -154 1 0 12.104 16.302 16.522 -155 1 0 8.275 7.829 16.668 -156 1 0 9.750 7.445 16.647 -157 1 0 10.623 8.102 15.591 -158 1 0 9.302 8.743 15.970 -159 1 0 10.555 17.382 14.912 -160 1 0 10.675 16.856 16.334 -161 1 0 9.215 17.095 14.288 -162 1 0 11.732 7.958 9.092 -163 1 0 8.251 10.711 10.801 -164 1 0 13.261 8.897 10.941 -165 1 0 4.265 13.008 3.443 -166 1 0 4.692 11.530 3.386 -167 1 0 11.856 8.436 10.551 -168 1 0 15.208 10.052 7.764 -169 1 0 14.574 11.443 7.925 -170 1 0 14.903 12.165 9.247 -171 1 0 14.081 13.462 9.359 -172 1 0 14.378 14.294 10.629 -173 1 0 3.524 10.531 3.376 -174 1 0 4.069 9.097 3.245 -175 1 0 3.012 8.004 3.466 -176 1 0 2.550 7.934 4.942 -177 1 0 1.584 6.776 5.239 -178 1 0 2.347 17.654 1.013 -179 1 0 15.709 15.078 10.681 -180 1 0 16.942 14.610 9.944 -181 1 0 17.529 15.693 9.043 -182 1 0 16.044 15.731 9.365 -183 1 0 0.929 15.804 2.180 -184 1 0 1.469 17.232 2.194 -185 1 0 2.092 16.146 3.083 -186 1 0 3.270 13.489 4.525 -187 1 0 3.047 12.693 5.806 -188 1 0 16.734 9.994 7.972 -189 1 0 4.373 15.256 9.441 -190 1 0 10.224 9.749 5.301 -191 1 0 10.019 11.148 5.868 -192 1 0 10.874 11.564 7.061 -193 1 0 7.172 9.473 6.294 -194 1 0 6.060 9.551 7.355 -195 1 0 4.888 10.478 7.015 -196 1 0 5.293 11.962 6.889 -197 1 0 11.296 10.377 6.212 -198 1 0 16.973 7.656 10.979 -199 1 0 8.356 8.677 6.876 -200 1 0 3.952 13.926 5.836 -201 1 0 17.262 6.956 9.630 -202 1 0 16.632 7.423 8.323 -203 1 0 17.278 8.606 7.599 -204 1 0 18.064 7.841 8.654 -205 1 0 15.733 8.550 11.116 -206 1 0 14.392 7.861 10.796 -207 1 0 4.064 12.872 6.921 -208 1 0 9.550 8.506 5.926 -209 2 0 11.170 0.010 16.113 -210 2 0 10.380 1.136 18.676 -211 2 0 12.813 2.005 17.388 -212 2 0 18.154 1.187 4.745 -213 2 0 1.155 6.811 6.969 -214 2 0 6.745 2.247 2.410 -215 2 0 2.336 5.193 4.897 -216 2 0 7.908 0.000 3.789 -217 2 0 18.695 3.624 6.186 -218 2 0 18.870 1.092 7.563 -219 2 0 9.235 1.134 1.462 -220 2 0 0.081 6.928 4.291 -221 3 0 2.359 16.713 0.000 -222 3 0 1.822 18.820 0.490 -223 3 0 18.541 15.396 16.994 -224 3 0 1.041 15.594 18.713 -225 3 0 0.434 16.647 16.786 -226 3 0 16.712 16.208 18.084 -227 3 0 3.634 17.927 1.447 -228 3 0 0.047 17.588 18.777 -229 3 0 18.776 16.767 18.736 -230 3 0 18.788 17.498 0.884 -231 3 0 18.599 16.478 2.865 -232 3 0 17.568 15.636 1.016 -233 4 0 14.411 7.475 9.759 -234 4 0 15.697 8.913 12.167 -235 4 0 15.849 9.436 10.489 -236 4 0 3.388 14.766 6.303 -237 4 0 3.473 12.877 7.864 -238 4 0 2.035 12.985 6.168 -239 4 0 2.755 14.437 4.251 -240 4 0 16.839 6.837 11.719 -241 4 0 14.232 7.005 11.481 -242 4 0 17.956 6.092 9.734 -243 4 0 16.657 6.527 7.662 -244 4 0 3.741 13.195 2.480 -245 4 0 5.164 13.662 3.437 -246 4 0 5.356 11.284 4.223 -247 4 0 17.876 8.221 11.299 -248 4 0 5.292 11.395 2.459 -249 4 0 13.234 9.258 11.993 -250 4 0 5.946 12.159 6.022 -251 4 0 10.224 11.832 5.015 -252 4 0 10.834 9.508 4.402 -253 4 0 12.282 7.018 8.903 -254 4 0 12.194 8.717 8.424 -255 4 0 11.194 9.319 10.693 -256 4 0 11.508 7.653 11.237 -257 4 0 9.164 7.919 5.064 -258 4 0 10.325 7.875 6.412 -259 4 0 8.687 9.145 7.810 -260 4 0 7.998 7.659 7.145 -261 4 0 7.513 10.489 6.030 -262 4 0 6.789 8.989 5.372 -263 4 0 5.669 8.525 7.531 -264 4 0 6.482 9.913 8.312 -265 4 0 4.376 10.132 6.099 -266 4 0 4.168 10.386 7.860 -267 4 0 5.887 12.247 7.784 -268 4 0 13.478 9.760 10.294 -269 4 0 2.969 10.637 4.320 -270 4 0 4.500 8.990 2.226 -271 4 0 11.129 12.627 6.853 -272 4 0 1.280 18.029 2.944 -273 4 0 1.708 16.208 4.127 -274 4 0 1.133 13.968 3.005 -275 4 0 15.914 15.745 11.551 -276 4 0 17.689 14.625 10.767 -277 4 0 18.000 16.592 9.506 -278 4 0 15.851 16.805 9.585 -279 4 0 0.000 15.822 2.796 -280 4 0 2.879 13.044 1.738 -281 4 0 4.199 15.690 0.957 -282 4 0 4.706 14.035 0.574 -283 4 0 4.528 15.297 3.380 -284 4 0 5.034 13.602 3.045 -285 4 0 6.915 14.396 1.674 -286 4 0 6.464 16.125 1.908 -287 4 0 7.159 14.168 4.155 -288 4 0 2.217 14.163 0.531 -289 4 0 2.824 10.740 2.539 -290 4 0 14.293 13.644 11.525 -291 4 0 14.202 14.097 8.456 -292 4 0 4.886 8.924 3.976 -293 4 0 2.153 8.161 2.780 -294 4 0 3.493 7.038 3.208 -295 4 0 3.447 7.807 5.588 -296 4 0 2.047 8.879 5.229 -297 4 0 17.200 8.331 6.524 -298 4 0 18.774 7.212 8.070 -299 4 0 13.579 15.063 10.706 -300 4 0 17.034 10.287 8.993 -301 4 0 14.961 9.696 6.740 -302 4 0 14.728 9.358 8.468 -303 4 0 14.899 12.077 7.076 -304 4 0 13.473 11.309 7.837 -305 4 0 14.664 11.536 10.123 -306 4 0 15.988 12.366 9.278 -307 4 0 13.011 13.159 9.400 -308 4 0 17.219 10.724 7.290 -309 4 0 8.354 15.268 3.384 -310 4 0 12.138 10.765 5.594 -311 4 0 9.721 8.850 8.619 -312 4 0 12.823 17.087 16.211 -313 4 0 7.253 4.568 16.787 -314 4 0 8.952 5.042 16.485 -315 4 0 6.668 5.509 14.485 -316 4 0 8.364 5.958 14.261 -317 4 0 6.949 7.925 14.927 -318 4 0 6.362 6.988 16.318 -319 4 0 12.265 16.113 17.605 -320 4 0 10.517 18.487 15.044 -321 4 0 8.811 16.105 16.017 -322 4 0 8.429 17.813 14.619 -323 4 0 7.805 8.564 17.361 -324 4 0 10.138 7.689 17.662 -325 4 0 11.591 8.314 16.096 -326 4 0 9.572 9.597 16.633 -327 4 0 8.366 16.306 12.436 -328 4 0 10.287 17.645 17.021 -329 4 0 11.651 14.217 16.209 -330 4 0 12.102 15.098 14.708 -331 4 0 14.085 14.409 16.934 -332 4 0 10.445 3.538 17.011 -333 4 0 10.919 2.840 15.422 -334 4 0 18.731 18.538 14.929 -335 4 0 17.716 18.682 17.270 -336 4 0 16.586 18.748 15.367 -337 4 0 17.613 17.459 13.396 -338 4 0 8.882 1.387 15.433 -339 4 0 8.320 2.122 16.978 -340 4 0 8.879 3.595 14.333 -341 4 0 7.251 3.062 14.862 -342 4 0 16.923 15.221 13.238 -343 4 0 18.224 15.031 14.430 -344 4 0 16.448 14.778 16.227 -345 4 0 16.194 13.655 14.879 -346 4 0 14.726 16.325 15.346 -347 4 0 14.442 15.225 13.949 -348 4 0 13.783 13.406 15.467 -349 4 0 9.463 17.706 12.263 -350 4 0 8.941 6.853 7.405 -351 4 0 11.454 16.225 12.734 -352 4 0 10.172 14.218 13.826 -353 4 0 6.884 9.195 12.730 -354 4 0 7.359 10.120 14.174 -355 4 0 8.587 11.714 12.693 -356 4 0 6.885 11.559 12.253 -357 4 0 9.211 10.163 10.783 -358 4 0 7.478 10.072 10.330 -359 4 0 7.423 12.572 10.040 -360 4 0 11.959 5.526 10.334 -361 4 0 9.130 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6.8900 -12.9820 2.5450 11.5970 -13.1400 3.6250 8.7500 -12.7210 1.9980 9.3010 -15.4350 3.3930 9.6500 -15.0800 1.7430 10.2470 -14.6230 0.9410 7.9840 -14.7570 2.5850 7.2800 -17.0900 1.0810 8.6110 -11.8060 3.6670 10.8780 -13.2920 6.6540 12.0860 - 8.6050 8.2940 10.0210 - 7.2300 10.1420 9.1140 - 3.0310 17.9020 11.3110 - 3.3070 15.9720 9.9850 - 5.3060 16.8910 9.5640 - 2.8460 7.6730 12.6650 - 2.3430 9.4760 13.8220 - 0.9200 8.6420 11.9780 - 3.1410 11.5080 11.5460 - 5.1740 17.8410 11.5820 - 6.6390 14.6010 9.7020 - 6.2820 14.8940 12.7710 - 7.4900 13.8560 11.9640 - 4.4610 13.4460 11.5670 - 5.7960 12.4940 10.8860 - 6.5620 12.0100 13.3090 - 5.1340 12.9180 13.8880 - 5.2040 10.2670 12.3610 - 7.3740 15.8760 10.7160 - 6.7740 10.5910 10.7830 - 1.8590 7.5060 10.3910 - 2.4470 9.6770 9.0040 - 5.9000 8.0140 9.3120 - 5.3040 14.6270 18.2620 - 4.1230 15.0620 19.5120 - 2.4210 15.4570 17.6710 - 3.1650 13.8530 17.5540 - 3.9060 16.3460 15.9000 - 4.7050 14.7390 15.7540 - 3.3670 8.1930 8.6590 - 2.5690 13.6900 15.1380 - 4.0050 14.7640 13.3920 - 2.2790 14.5700 12.9250 - 1.8150 16.9210 13.3500 - 3.4820 17.2520 13.9130 - 5.5000 8.4220 11.0120 - 4.8060 10.1240 8.5340 - 4.4450 10.5840 10.1990 - 1.6640 15.2400 15.3040 -10.7130 7.9520 7.8630 -11.6140 10.2250 5.1350 - 9.3960 9.1880 5.2630 - 8.0480 12.9650 4.4360 -10.4220 11.0840 3.9970 - 9.1820 11.5820 2.8270 -10.0720 13.9580 2.9600 -11.3740 13.4400 4.0370 -16.1990 15.3650 2.4370 -15.1810 14.9910 3.8410 - 8.3000 11.3240 5.1020 -14.5880 17.2410 3.5410 -17.8890 19.6040 3.3430 -15.5820 18.8880 2.5080 -13.3110 12.9940 0.9730 -10.8820 12.5300 1.0570 -12.3920 10.9290 1.0860 -14.6610 11.5620 1.8780 -10.0990 4.3520 4.2210 -16.2120 18.9180 4.6150 -15.0410 11.0110 4.1790 -10.2900 12.2610 6.4630 - 8.0970 11.9910 7.4660 -19.6590 16.5190 8.2200 -18.9690 14.2180 8.6040 -17.2310 14.6470 8.4350 -19.2860 14.9670 6.1910 -18.2270 13.5280 6.4290 - 7.5620 16.4480 8.5820 - 8.6680 18.0200 7.5940 - 9.8990 13.8650 5.8090 -10.4650 16.4950 7.5350 -16.1730 14.8630 6.2200 -17.1400 16.3690 6.0220 -17.2870 13.9220 4.1540 -18.2040 15.4300 3.9920 - 9.8790 13.1680 8.8210 - 8.1890 13.5210 9.2840 - 7.5140 13.5630 6.8500 - 9.5090 15.7290 9.4100 -14.4880 12.7010 4.2560 -12.2830 11.8930 5.1070 -13.6310 11.3490 6.1060 -13.7050 8.1520 7.1140 -12.1280 3.4700 3.7020 -11.5340 4.7770 2.6510 -12.4770 6.4430 4.2610 -13.6900 5.2910 3.6920 -12.2670 5.1600 6.4200 -13.5180 4.0090 5.8600 -11.9770 6.3540 7.4180 -15.1750 5.8360 5.6480 -14.9970 4.9640 7.9950 -15.4340 6.6970 7.8880 -13.0150 7.3240 8.3100 -12.6050 5.6370 8.6340 -14.3960 7.2130 5.7720 -13.3410 9.0090 4.6250 -11.0010 8.4550 3.9050 -13.9420 7.0710 6.0390 -13.6210 5.7010 7.4320 -11.6540 5.6260 5.0730 - 9.7610 3.4510 4.0880 -12.1890 9.6050 4.0090 -13.5250 9.0700 5.0800 -12.1290 9.6260 7.0990 -10.8220 10.2300 6.0390 -11.6800 7.3300 6.2900 -10.2310 8.1320 6.9450 - 9.5220 8.6950 4.5600 -10.8360 7.6980 3.9240 - 9.2920 3.6470 5.6670 -11.1160 1.9470 5.8760 -12.0060 2.6750 4.4910 -11.2020 4.0820 7.1090 -12.8190 3.3700 6.8060 -13.3110 4.9520 5.0090 - 8.3010 5.0510 3.9870 - 8.3820 6.8110 5.7090 - 9.1160 4.7740 6.0840 - 6.7500 17.1860 5.8550 -17.9820 17.0840 7.9520 \ No newline at end of file diff --git a/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.pdb b/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.pdb deleted file mode 100644 index a344265..0000000 --- a/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.pdb +++ /dev/null @@ -1,280 +0,0 @@ -COMPND Generated by OpenBabel@PSP -- Conformer: 1 -- Output format: pdb -AUTHOR GENERATED BY OPEN BABEL 3.1.0 -HETATM 1 C UNL 1 0.348 -0.443 -0.227 1.00 0.00 C -HETATM 2 CL UNL 1 0.394 1.281 -0.678 1.00 0.00 Cl -HETATM 3 CL UNL 1 1.860 -1.204 -0.788 1.00 0.00 Cl -HETATM 4 CL UNL 1 -1.035 -1.190 -1.074 1.00 0.00 Cl -HETATM 5 C UNL 1 0.201 -0.555 1.299 1.00 0.00 C -HETATM 6 C UNL 1 0.134 -2.011 1.819 1.00 0.00 C -HETATM 7 C UNL 1 -0.137 -2.071 3.330 1.00 0.00 C -HETATM 8 C UNL 1 1.036 -1.579 4.197 1.00 0.00 C -HETATM 9 C UNL 1 0.580 -1.445 5.658 1.00 0.00 C -HETATM 10 C UNL 1 1.692 -1.025 6.637 1.00 0.00 C -HETATM 11 H UNL 1 1.056 -0.024 1.763 1.00 0.00 H -HETATM 12 H UNL 1 -0.735 -0.030 1.593 1.00 0.00 H -HETATM 13 H UNL 1 -0.719 -2.517 1.321 1.00 0.00 H -HETATM 14 H UNL 1 1.062 -2.571 1.577 1.00 0.00 H -HETATM 15 H UNL 1 -1.047 -1.468 3.530 1.00 0.00 H -HETATM 16 H UNL 1 -0.358 -3.121 3.622 1.00 0.00 H -HETATM 17 H UNL 1 1.888 -2.287 4.106 1.00 0.00 H -HETATM 18 H UNL 1 1.374 -0.592 3.847 1.00 0.00 H -HETATM 19 H UNL 1 0.187 -2.425 6.007 1.00 0.00 H -HETATM 20 H UNL 1 -0.261 -0.742 5.700 1.00 0.00 H -HETATM 21 H UNL 1 1.284 -0.960 7.669 1.00 0.00 H -HETATM 22 H UNL 1 2.409 -1.875 6.641 1.00 0.00 H -HETATM 23 C UNL 1 2.564 0.216 6.336 1.00 0.00 C -HETATM 24 C UNL 1 2.093 1.302 5.375 1.00 0.00 C -HETATM 25 C UNL 1 1.126 2.340 5.921 1.00 0.00 C -HETATM 26 C UNL 1 1.973 1.530 6.884 1.00 0.00 C -HETATM 27 H UNL 1 3.538 0.204 6.876 1.00 0.00 H -HETATM 28 H UNL 1 3.019 1.803 5.012 1.00 0.00 H -HETATM 29 H UNL 1 1.441 3.306 5.468 1.00 0.00 H -HETATM 30 H UNL 1 2.790 2.218 7.202 1.00 0.00 H -HETATM 31 C UNL 1 -0.365 2.004 5.846 1.00 0.00 C -HETATM 32 C UNL 1 -0.821 1.830 4.382 1.00 0.00 C -HETATM 33 C UNL 1 -2.344 1.856 4.210 1.00 0.00 C -HETATM 34 C UNL 1 -3.109 0.715 4.904 1.00 0.00 C -HETATM 35 C UNL 1 -4.619 1.004 4.812 1.00 0.00 C -HETATM 36 C UNL 1 -5.522 -0.057 5.458 1.00 0.00 C -HETATM 37 H UNL 1 -0.641 1.151 6.489 1.00 0.00 H -HETATM 38 H UNL 1 -0.882 2.887 6.279 1.00 0.00 H -HETATM 39 H UNL 1 -0.430 2.690 3.793 1.00 0.00 H -HETATM 40 H UNL 1 -0.400 0.906 3.947 1.00 0.00 H -HETATM 41 H UNL 1 -2.690 2.831 4.603 1.00 0.00 H -HETATM 42 H UNL 1 -2.584 1.831 3.124 1.00 0.00 H -HETATM 43 H UNL 1 -2.865 -0.256 4.426 1.00 0.00 H -HETATM 44 H UNL 1 -2.815 0.656 5.966 1.00 0.00 H -HETATM 45 H UNL 1 -4.901 1.069 3.738 1.00 0.00 H -HETATM 46 H UNL 1 -4.830 1.988 5.246 1.00 0.00 H -HETATM 47 H UNL 1 -6.588 0.210 5.292 1.00 0.00 H -HETATM 48 H UNL 1 -5.341 -0.992 4.885 1.00 0.00 H -HETATM 49 C UNL 1 -5.319 -0.443 6.941 1.00 0.00 C -HETATM 50 C UNL 1 -4.530 0.436 7.903 1.00 0.00 C -HETATM 51 C UNL 1 -5.254 1.616 8.544 1.00 0.00 C -HETATM 52 C UNL 1 -6.060 0.492 7.916 1.00 0.00 C -HETATM 53 H UNL 1 -5.781 -1.421 7.203 1.00 0.00 H -HETATM 54 H UNL 1 -4.183 -0.258 8.701 1.00 0.00 H -HETATM 55 H UNL 1 -4.875 1.629 9.590 1.00 0.00 H -HETATM 56 H UNL 1 -6.442 -0.093 8.784 1.00 0.00 H -HETATM 57 C UNL 1 -5.168 2.948 7.790 1.00 0.00 C -HETATM 58 C UNL 1 -3.700 3.356 7.565 1.00 0.00 C -HETATM 59 C UNL 1 -3.513 4.820 7.163 1.00 0.00 C -HETATM 60 C UNL 1 -4.224 5.278 5.875 1.00 0.00 C -HETATM 61 C UNL 1 -4.015 6.796 5.713 1.00 0.00 C -HETATM 62 C UNL 1 -4.699 7.420 4.489 1.00 0.00 C -HETATM 63 H UNL 1 -5.759 2.949 6.856 1.00 0.00 H -HETATM 64 H UNL 1 -5.652 3.697 8.454 1.00 0.00 H -HETATM 65 H UNL 1 -3.145 3.228 8.521 1.00 0.00 H -HETATM 66 H UNL 1 -3.233 2.695 6.824 1.00 0.00 H -HETATM 67 H UNL 1 -3.890 5.409 8.012 1.00 0.00 H -HETATM 68 H UNL 1 -2.423 5.022 7.066 1.00 0.00 H -HETATM 69 H UNL 1 -3.822 4.743 4.992 1.00 0.00 H -HETATM 70 H UNL 1 -5.305 5.058 5.950 1.00 0.00 H -HETATM 71 H UNL 1 -2.923 6.991 5.622 1.00 0.00 H -HETATM 72 H UNL 1 -4.344 7.311 6.618 1.00 0.00 H -HETATM 73 H UNL 1 -4.431 8.497 4.421 1.00 0.00 H -HETATM 74 H UNL 1 -4.240 6.928 3.603 1.00 0.00 H -HETATM 75 C UNL 1 -6.227 7.264 4.308 1.00 0.00 C -HETATM 76 C UNL 1 -7.147 6.894 5.466 1.00 0.00 C -HETATM 77 C UNL 1 -7.592 8.011 6.412 1.00 0.00 C -HETATM 78 C UNL 1 -7.033 8.357 5.039 1.00 0.00 C -HETATM 79 H UNL 1 -6.556 7.440 3.259 1.00 0.00 H -HETATM 80 H UNL 1 -8.042 6.441 4.982 1.00 0.00 H -HETATM 81 H UNL 1 -8.653 7.760 6.634 1.00 0.00 H -HETATM 82 H UNL 1 -7.928 8.634 4.436 1.00 0.00 H -HETATM 83 C UNL 1 -6.693 8.246 7.636 1.00 0.00 C -HETATM 84 C UNL 1 -6.524 6.944 8.443 1.00 0.00 C -HETATM 85 C UNL 1 -5.800 7.094 9.790 1.00 0.00 C -HETATM 86 C UNL 1 -4.428 7.795 9.723 1.00 0.00 C -HETATM 87 C UNL 1 -3.736 7.733 11.097 1.00 0.00 C -HETATM 88 C UNL 1 -2.371 8.459 11.153 1.00 0.00 C -HETATM 89 H UNL 1 -5.727 8.696 7.349 1.00 0.00 H -HETATM 90 H UNL 1 -7.204 9.000 8.271 1.00 0.00 H -HETATM 91 H UNL 1 -7.525 6.509 8.655 1.00 0.00 H -HETATM 92 H UNL 1 -5.982 6.213 7.826 1.00 0.00 H -HETATM 93 H UNL 1 -6.459 7.654 10.483 1.00 0.00 H -HETATM 94 H UNL 1 -5.675 6.070 10.206 1.00 0.00 H -HETATM 95 H UNL 1 -3.762 7.313 8.986 1.00 0.00 H -HETATM 96 H UNL 1 -4.581 8.836 9.390 1.00 0.00 H -HETATM 97 H UNL 1 -3.552 6.657 11.313 1.00 0.00 H -HETATM 98 H UNL 1 -4.399 8.115 11.902 1.00 0.00 H -HETATM 99 H UNL 1 -1.881 8.153 12.103 1.00 0.00 H -HETATM 100 H UNL 1 -1.727 8.101 10.323 1.00 0.00 H -HETATM 101 C UNL 1 -2.378 10.005 11.175 1.00 0.00 C -HETATM 102 C UNL 1 -3.482 10.808 10.527 1.00 0.00 C -HETATM 103 C UNL 1 -4.108 11.817 11.486 1.00 0.00 C -HETATM 104 C UNL 1 -3.465 10.563 12.056 1.00 0.00 C -HETATM 105 H UNL 1 -1.413 10.552 11.291 1.00 0.00 H -HETATM 106 H UNL 1 -2.885 11.498 9.892 1.00 0.00 H -HETATM 107 H UNL 1 -3.507 12.692 11.827 1.00 0.00 H -HETATM 108 H UNL 1 -2.884 10.940 12.928 1.00 0.00 H -HETATM 109 C UNL 1 -5.622 11.757 11.783 1.00 0.00 C -HETATM 110 C UNL 1 -6.365 10.715 10.922 1.00 0.00 C -HETATM 111 C UNL 1 -7.852 10.568 11.254 1.00 0.00 C -HETATM 112 C UNL 1 -8.076 9.845 12.592 1.00 0.00 C -HETATM 113 C UNL 1 -9.573 9.751 12.904 1.00 0.00 C -HETATM 114 C UNL 1 -9.886 8.972 14.197 1.00 0.00 C -HETATM 115 H UNL 1 -5.755 11.569 12.868 1.00 0.00 H -HETATM 116 H UNL 1 -6.061 12.753 11.561 1.00 0.00 H -HETATM 117 H UNL 1 -6.268 11.027 9.859 1.00 0.00 H -HETATM 118 H UNL 1 -5.900 9.727 11.046 1.00 0.00 H -HETATM 119 H UNL 1 -8.334 11.570 11.245 1.00 0.00 H -HETATM 120 H UNL 1 -8.324 9.947 10.461 1.00 0.00 H -HETATM 121 H UNL 1 -7.639 8.823 12.538 1.00 0.00 H -HETATM 122 H UNL 1 -7.571 10.401 13.402 1.00 0.00 H -HETATM 123 H UNL 1 -10.091 9.230 12.068 1.00 0.00 H -HETATM 124 H UNL 1 -9.977 10.768 12.942 1.00 0.00 H -HETATM 125 H UNL 1 -10.982 8.931 14.377 1.00 0.00 H -HETATM 126 H UNL 1 -9.573 7.924 13.992 1.00 0.00 H -HETATM 127 C UNL 1 -9.125 9.369 15.484 1.00 0.00 C -HETATM 128 C UNL 1 -8.715 10.825 15.694 1.00 0.00 C -HETATM 129 C UNL 1 -9.810 11.802 16.146 1.00 0.00 C -HETATM 130 C UNL 1 -9.942 10.303 16.404 1.00 0.00 C -HETATM 131 H UNL 1 -9.016 8.517 16.193 1.00 0.00 H -HETATM 132 H UNL 1 -7.867 10.805 16.416 1.00 0.00 H -HETATM 133 H UNL 1 -9.205 12.544 16.709 1.00 0.00 H -HETATM 134 H UNL 1 -9.680 10.153 17.477 1.00 0.00 H -HETATM 135 C UNL 1 -10.640 12.386 15.000 1.00 0.00 C -HETATM 136 F UNL 1 -11.546 11.476 14.487 1.00 0.00 F -HETATM 137 F UNL 1 -9.808 12.868 14.003 1.00 0.00 F -HETATM 138 F UNL 1 -11.362 13.453 15.500 1.00 0.00 F -CONECT 1 4 3 2 5 -CONECT 2 1 -CONECT 3 1 -CONECT 4 1 -CONECT 5 6 11 12 1 -CONECT 6 14 13 7 5 -CONECT 7 16 6 8 15 -CONECT 8 17 7 9 18 -CONECT 9 19 8 10 20 -CONECT 10 22 9 21 23 -CONECT 11 5 -CONECT 12 5 -CONECT 13 6 -CONECT 14 6 -CONECT 15 7 -CONECT 16 7 -CONECT 17 8 -CONECT 18 8 -CONECT 19 9 -CONECT 20 9 -CONECT 21 10 -CONECT 22 10 -CONECT 23 24 27 26 10 -CONECT 24 28 23 25 26 -CONECT 25 24 29 26 31 -CONECT 26 24 23 25 30 -CONECT 27 23 -CONECT 28 24 -CONECT 29 25 -CONECT 30 26 -CONECT 31 32 37 38 25 -CONECT 32 40 39 33 31 -CONECT 33 42 32 34 41 -CONECT 34 43 33 35 44 -CONECT 35 45 34 36 46 -CONECT 36 48 35 47 49 -CONECT 37 31 -CONECT 38 31 -CONECT 39 32 -CONECT 40 32 -CONECT 41 33 -CONECT 42 33 -CONECT 43 34 -CONECT 44 34 -CONECT 45 35 -CONECT 46 35 -CONECT 47 36 -CONECT 48 36 -CONECT 49 50 53 52 36 -CONECT 50 54 49 51 52 -CONECT 51 50 55 52 57 -CONECT 52 50 49 51 56 -CONECT 53 49 -CONECT 54 50 -CONECT 55 51 -CONECT 56 52 -CONECT 57 58 63 64 51 -CONECT 58 66 65 59 57 -CONECT 59 68 58 60 67 -CONECT 60 69 59 61 70 -CONECT 61 71 60 62 72 -CONECT 62 74 61 73 75 -CONECT 63 57 -CONECT 64 57 -CONECT 65 58 -CONECT 66 58 -CONECT 67 59 -CONECT 68 59 -CONECT 69 60 -CONECT 70 60 -CONECT 71 61 -CONECT 72 61 -CONECT 73 62 -CONECT 74 62 -CONECT 75 76 79 78 62 -CONECT 76 80 75 77 78 -CONECT 77 76 81 78 83 -CONECT 78 76 75 77 82 -CONECT 79 75 -CONECT 80 76 -CONECT 81 77 -CONECT 82 78 -CONECT 83 84 89 90 77 -CONECT 84 92 91 85 83 -CONECT 85 94 84 86 93 -CONECT 86 95 85 87 96 -CONECT 87 97 86 88 98 -CONECT 88 100 87 99 101 -CONECT 89 83 -CONECT 90 83 -CONECT 91 84 -CONECT 92 84 -CONECT 93 85 -CONECT 94 85 -CONECT 95 86 -CONECT 96 86 -CONECT 97 87 -CONECT 98 87 -CONECT 99 88 -CONECT 100 88 -CONECT 101 102 105 104 88 -CONECT 102 106 101 103 104 -CONECT 103 102 107 104 109 -CONECT 104 102 101 103 108 -CONECT 105 101 -CONECT 106 102 -CONECT 107 103 -CONECT 108 104 -CONECT 109 110 115 116 103 -CONECT 110 118 117 111 109 -CONECT 111 120 110 112 119 -CONECT 112 121 111 113 122 -CONECT 113 123 112 114 124 -CONECT 114 126 113 125 127 -CONECT 115 109 -CONECT 116 109 -CONECT 117 110 -CONECT 118 110 -CONECT 119 111 -CONECT 120 111 -CONECT 121 112 -CONECT 122 112 -CONECT 123 113 -CONECT 124 113 -CONECT 125 114 -CONECT 126 114 -CONECT 127 128 131 130 114 -CONECT 128 132 127 129 130 -CONECT 129 128 133 130 135 -CONECT 130 128 127 129 134 -CONECT 131 127 -CONECT 132 128 -CONECT 133 129 -CONECT 134 130 -CONECT 135 136 137 138 129 -CONECT 136 135 -CONECT 137 135 -CONECT 138 135 -MASTER 0 0 0 0 0 0 0 0 138 0 138 0 -END diff --git a/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.smi b/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.smi deleted file mode 100644 index 9e65cb5..0000000 --- a/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.smi +++ /dev/null @@ -1 +0,0 @@ -C(Cl)(Cl)(Cl)CCCCCC[C@H]1[C@H]2[C@H]([C@@H]12)CCCCCC[C@H]1[C@H]2[C@H]([C@@H]12)CCCCCC[C@H]1[C@H]2[C@H]([C@@H]12)CCCCCC[C@H]1[C@@H]2[C@H]([C@H]12)CCCCCC[C@H]1[C@H]2[C@H]([C@@H]12)C(F)(F)F Generated by OpenBabel@PSP -- Conformer: 1 -- Output format: smi diff --git a/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.xyz b/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.xyz deleted file mode 100644 index 0ca8029..0000000 --- a/test/AmorphousBuilder2/amor_model/copolymer_models/test_C1.xyz +++ /dev/null @@ -1,140 +0,0 @@ -138 -Generated by OpenBabel@PSP -- Conformer: 1 -- Output format: xyz -C 0.34769 -0.44342 -0.22716 -Cl 0.39441 1.28101 -0.67763 -Cl 1.86035 -1.20386 -0.78836 -Cl -1.03530 -1.19030 -1.07401 -C 0.20088 -0.55537 1.29924 -C 0.13419 -2.01053 1.81894 -C -0.13717 -2.07091 3.33023 -C 1.03576 -1.57935 4.19670 -C 0.57985 -1.44488 5.65769 -C 1.69157 -1.02543 6.63688 -H 1.05647 -0.02401 1.76310 -H -0.73514 -0.02984 1.59318 -H -0.71905 -2.51740 1.32083 -H 1.06212 -2.57084 1.57704 -H -1.04739 -1.46763 3.53036 -H -0.35805 -3.12087 3.62217 -H 1.88803 -2.28698 4.10614 -H 1.37429 -0.59200 3.84750 -H 0.18727 -2.42537 6.00657 -H -0.26115 -0.74232 5.69984 -H 1.28382 -0.95950 7.66898 -H 2.40876 -1.87506 6.64121 -C 2.56445 0.21584 6.33580 -C 2.09342 1.30163 5.37516 -C 1.12567 2.33951 5.92145 -C 1.97302 1.53010 6.88356 -H 3.53779 0.20352 6.87572 -H 3.01878 1.80289 5.01207 -H 1.44061 3.30603 5.46829 -H 2.78995 2.21848 7.20176 -C -0.36518 2.00446 5.84622 -C -0.82073 1.83033 4.38156 -C -2.34388 1.85623 4.20980 -C -3.10913 0.71547 4.90388 -C -4.61891 1.00426 4.81167 -C -5.52181 -0.05707 5.45773 -H -0.64052 1.15100 6.48939 -H -0.88184 2.88664 6.27928 -H -0.43011 2.69001 3.79335 -H -0.39978 0.90617 3.94715 -H -2.68978 2.83082 4.60284 -H -2.58443 1.83126 3.12431 -H -2.86498 -0.25559 4.42609 -H -2.81454 0.65570 5.96616 -H -4.90091 1.06939 3.73768 -H -4.82985 1.98791 5.24601 -H -6.58836 0.21034 5.29221 -H -5.34138 -0.99232 4.88482 -C -5.31897 -0.44256 6.94102 -C -4.53029 0.43595 7.90308 -C -5.25441 1.61599 8.54377 -C -6.06046 0.49226 7.91566 -H -5.78110 -1.42063 7.20348 -H -4.18276 -0.25849 8.70104 -H -4.87490 1.62879 9.59026 -H -6.44170 -0.09314 8.78392 -C -5.16830 2.94774 7.78975 -C -3.69989 3.35594 7.56514 -C -3.51266 4.81965 7.16292 -C -4.22357 5.27783 5.87544 -C -4.01469 6.79565 5.71304 -C -4.69863 7.42002 4.48860 -H -5.75912 2.94874 6.85634 -H -5.65153 3.69659 8.45352 -H -3.14544 3.22763 8.52136 -H -3.23252 2.69490 6.82435 -H -3.89033 5.40941 8.01191 -H -2.42323 5.02203 7.06604 -H -3.82235 4.74350 4.99185 -H -5.30488 5.05768 5.95045 -H -2.92329 6.99101 5.62193 -H -4.34447 7.31130 6.61824 -H -4.43055 8.49708 4.42052 -H -4.24045 6.92797 3.60304 -C -6.22673 7.26366 4.30764 -C -7.14686 6.89432 5.46618 -C -7.59159 8.01099 6.41247 -C -7.03269 8.35738 5.03932 -H -6.55636 7.43997 3.25893 -H -8.04164 6.44144 4.98234 -H -8.65288 7.76041 6.63440 -H -7.92782 8.63405 4.43592 -C -6.69341 8.24556 7.63642 -C -6.52362 6.94450 8.44314 -C -5.79997 7.09376 9.79004 -C -4.42790 7.79500 9.72251 -C -3.73601 7.73291 11.09660 -C -2.37100 8.45859 11.15338 -H -5.72653 8.69589 7.34875 -H -7.20420 8.99989 8.27114 -H -7.52472 6.50887 8.65540 -H -5.98196 6.21285 7.82639 -H -6.45888 7.65429 10.48325 -H -5.67507 6.06972 10.20618 -H -3.76230 7.31263 8.98609 -H -4.58072 8.83559 9.38981 -H -3.55186 6.65724 11.31295 -H -4.39865 8.11488 11.90160 -H -1.88104 8.15343 12.10341 -H -1.72685 8.10058 10.32258 -C -2.37785 10.00509 11.17470 -C -3.48156 10.80765 10.52676 -C -4.10801 11.81726 11.48642 -C -3.46511 10.56312 12.05571 -H -1.41320 10.55203 11.29056 -H -2.88499 11.49766 9.89215 -H -3.50683 12.69167 11.82698 -H -2.88397 10.93972 12.92828 -C -5.62177 11.75727 11.78296 -C -6.36520 10.71525 10.92222 -C -7.85221 10.56826 11.25434 -C -8.07582 9.84498 12.59221 -C -9.57276 9.75050 12.90409 -C -9.88609 8.97156 14.19729 -H -5.75487 11.56865 12.86849 -H -6.06103 12.75312 11.56148 -H -6.26751 11.02699 9.85910 -H -5.90018 9.72697 11.04618 -H -8.33433 11.56998 11.24537 -H -8.32389 9.94687 10.46110 -H -7.63856 8.82344 12.53813 -H -7.57054 10.40062 13.40233 -H -10.09137 9.23011 12.06837 -H -9.97652 10.76827 12.94202 -H -10.98191 8.93079 14.37705 -H -9.57277 7.92427 13.99168 -C -9.12514 9.36891 15.48401 -C -8.71541 10.82534 15.69378 -C -9.80970 11.80188 16.14569 -C -9.94156 10.30261 16.40370 -H -9.01636 8.51721 16.19320 -H -7.86682 10.80522 16.41594 -H -9.20463 12.54392 16.70941 -H -9.67966 10.15310 17.47675 -C -10.64033 12.38579 14.99965 -F -11.54551 11.47648 14.48672 -F -9.80754 12.86792 14.00334 -F -11.36199 13.45324 15.50008 diff --git a/test/AmorphousBuilder2/amor_model/packmol/packmol.inp b/test/AmorphousBuilder2/amor_model/packmol/packmol.inp deleted file mode 100644 index bc74a74..0000000 --- a/test/AmorphousBuilder2/amor_model/packmol/packmol.inp +++ /dev/null @@ -1,9 +0,0 @@ -tolerance 2.0 -output amor_model/packmol/packmol.pdb -filetype pdb - -structure amor_model/copolymer_models/test_C1.pdb - number 4 - inside box 1.0 1.0 1.0 19.688360370515866 19.688360370515866 19.688360370515866 -end structure - diff --git a/test/AmorphousBuilder2/amor_model/packmol/packmol.mol2 b/test/AmorphousBuilder2/amor_model/packmol/packmol.mol2 deleted file mode 100644 index 447f0c5..0000000 --- a/test/AmorphousBuilder2/amor_model/packmol/packmol.mol2 +++ /dev/null @@ -1,1148 +0,0 @@ -@MOLECULE -amor_model/packmol/packmol.pdb - 552 588 0 0 0 -SMALL -GASTEIGER - -@ATOM - 1 C 12.0420 2.4060 18.0670 C.3 1 UNL1 0.1907 - 2 CL 13.7260 2.9130 18.3560 Cl 1 UNL1 -0.0834 - 3 CL 11.2930 2.0440 19.6440 Cl 1 UNL1 -0.0834 - 4 CL 12.0830 0.9180 17.0810 Cl 1 UNL1 -0.0834 - 5 C 11.2970 3.5400 17.3440 C.3 1 UNL1 -0.0060 - 6 C 9.8190 3.2160 17.0210 C.3 1 UNL1 -0.0492 - 7 C 9.1540 4.3250 16.1910 C.3 1 UNL1 -0.0529 - 8 C 8.9300 5.6370 16.9640 C.3 1 UNL1 -0.0530 - 9 C 8.4970 6.7440 15.9910 C.3 1 UNL1 -0.0528 - 10 C 8.1740 8.0920 16.6630 C.3 1 UNL1 -0.0497 - 11 H 11.3580 4.4460 17.9790 H 1 UNL1 0.0306 - 12 H 11.8320 3.7480 16.3900 H 1 UNL1 0.0306 - 13 H 9.7950 2.2950 16.4010 H 1 UNL1 0.0267 - 14 H 9.2330 3.0300 17.9460 H 1 UNL1 0.0267 - 15 H 9.7920 4.5030 15.3010 H 1 UNL1 0.0265 - 16 H 8.1640 3.9700 15.8300 H 1 UNL1 0.0265 - 17 H 8.1660 5.4760 17.7550 H 1 UNL1 0.0265 - 18 H 9.8650 5.9500 17.4530 H 1 UNL1 0.0265 - 19 H 7.5810 6.4170 15.4530 H 1 UNL1 0.0265 - 20 H 9.2770 6.8660 15.2290 H 1 UNL1 0.0265 - 21 H 7.8620 8.8330 15.8950 H 1 UNL1 0.0268 - 22 H 7.2750 7.8960 17.2860 H 1 UNL1 0.0268 - 23 C 9.1880 8.7370 17.6360 C.3 1 UNL1 -0.0343 - 24 C 10.6630 8.3530 17.6150 C.3 1 UNL1 -0.0315 - 25 C 11.5360 9.0100 16.5590 C.3 1 UNL1 -0.0343 - 26 C 10.2150 9.6510 16.9380 C.3 1 UNL1 -0.0315 - 27 H 8.7180 9.4720 18.3290 H 1 UNL1 0.0306 - 28 H 11.0510 8.5970 18.6300 H 1 UNL1 0.0309 - 29 H 12.5040 9.2220 17.0640 H 1 UNL1 0.0306 - 30 H 10.4850 10.5050 17.6010 H 1 UNL1 0.0309 - 31 C 11.6140 8.3180 15.1960 C.3 1 UNL1 -0.0497 - 32 C 12.2190 6.9040 15.3260 C.3 1 UNL1 -0.0528 - 33 C 12.6600 6.3040 13.9870 C.3 1 UNL1 -0.0530 - 34 C 11.5340 6.0600 12.9670 C.3 1 UNL1 -0.0530 - 35 C 12.1650 5.6590 11.6200 C.3 1 UNL1 -0.0528 - 36 C 11.1610 5.3720 10.4940 C.3 1 UNL1 -0.0497 - 37 H 10.6500 8.3280 14.6590 H 1 UNL1 0.0268 - 38 H 12.3020 8.9470 14.5920 H 1 UNL1 0.0268 - 39 H 13.1380 6.9770 15.9490 H 1 UNL1 0.0265 - 40 H 11.5170 6.2230 15.8410 H 1 UNL1 0.0265 - 41 H 13.4080 6.9990 13.5600 H 1 UNL1 0.0265 - 42 H 13.1770 5.3370 14.1790 H 1 UNL1 0.0265 - 43 H 10.8510 5.2650 13.3320 H 1 UNL1 0.0265 - 44 H 10.9440 6.9820 12.8300 H 1 UNL1 0.0265 - 45 H 12.7640 4.7340 11.7720 H 1 UNL1 0.0265 - 46 H 12.8720 6.4340 11.3020 H 1 UNL1 0.0265 - 47 H 11.7060 5.0390 9.5850 H 1 UNL1 0.0268 - 48 H 10.5660 4.5000 10.8390 H 1 UNL1 0.0268 - 49 C 10.1200 6.4440 10.0990 C.3 1 UNL1 -0.0343 - 50 C 10.2750 7.9060 10.4980 C.3 1 UNL1 -0.0315 - 51 C 11.1740 8.7870 9.6360 C.3 1 UNL1 -0.0343 - 52 C 10.6620 7.4680 9.0830 C.3 1 UNL1 -0.0315 - 53 H 9.2600 6.0260 9.5300 H 1 UNL1 0.0306 - 54 H 9.2400 8.3150 10.4840 H 1 UNL1 0.0309 - 55 H 10.6340 9.7580 9.5870 H 1 UNL1 0.0306 - 56 H 9.8540 7.7610 8.3730 H 1 UNL1 0.0309 - 57 C 12.6450 8.8660 10.0600 C.3 1 UNL1 -0.0497 - 58 C 12.7690 9.3440 11.5190 C.3 1 UNL1 -0.0528 - 59 C 14.1740 9.8050 11.9090 C.3 1 UNL1 -0.0530 - 60 C 15.3050 8.7690 11.7640 C.3 1 UNL1 -0.0530 - 61 C 16.6460 9.4580 12.0840 C.3 1 UNL1 -0.0528 - 62 C 17.8860 8.5640 11.9470 C.3 1 UNL1 -0.0497 - 63 H 13.1950 7.9260 9.8710 H 1 UNL1 0.0268 - 64 H 13.1070 9.6250 9.3920 H 1 UNL1 0.0268 - 65 H 12.1070 10.2270 11.6610 H 1 UNL1 0.0265 - 66 H 12.4210 8.5610 12.2050 H 1 UNL1 0.0265 - 67 H 14.3910 10.6680 11.2620 H 1 UNL1 0.0265 - 68 H 14.1470 10.1660 12.9610 H 1 UNL1 0.0265 - 69 H 15.1450 7.9130 12.4490 H 1 UNL1 0.0265 - 70 H 15.3240 8.3830 10.7270 H 1 UNL1 0.0265 - 71 H 16.6100 9.8210 13.1350 H 1 UNL1 0.0265 - 72 H 16.7620 10.3440 11.4570 H 1 UNL1 0.0265 - 73 H 18.7890 9.1290 12.2670 H 1 UNL1 0.0268 - 74 H 17.7520 7.7450 12.6870 H 1 UNL1 0.0268 - 75 C 18.1750 7.8640 10.5980 C.3 1 UNL1 -0.0343 - 76 C 17.5450 8.3310 9.2910 C.3 1 UNL1 -0.0315 - 77 C 18.1910 9.5140 8.5670 C.3 1 UNL1 -0.0343 - 78 C 18.9770 8.7490 9.6220 C.3 1 UNL1 -0.0315 - 79 H 18.8690 7.0000 10.7020 H 1 UNL1 0.0306 - 80 H 17.5700 7.4350 8.6300 H 1 UNL1 0.0309 - 81 H 18.1130 9.2390 7.4920 H 1 UNL1 0.0306 - 82 H 19.6870 8.1200 9.0380 H 1 UNL1 0.0309 - 83 C 17.6470 10.9020 8.9400 C.3 1 UNL1 -0.0497 - 84 C 16.1210 10.9600 8.7320 C.3 1 UNL1 -0.0528 - 85 C 15.4870 12.3510 8.8930 C.3 1 UNL1 -0.0530 - 86 C 15.8160 13.0730 10.2150 C.3 1 UNL1 -0.0530 - 87 C 14.9940 14.3700 10.3270 C.3 1 UNL1 -0.0528 - 88 C 15.2910 15.2020 11.5970 C.3 1 UNL1 -0.0497 - 89 H 17.9470 11.1950 9.9610 H 1 UNL1 0.0268 - 90 H 18.1320 11.6320 8.2580 H 1 UNL1 0.0268 - 91 H 15.8740 10.6040 7.7080 H 1 UNL1 0.0265 - 92 H 15.6410 10.2660 9.4360 H 1 UNL1 0.0265 - 93 H 15.8120 12.9850 8.0440 H 1 UNL1 0.0265 - 94 H 14.3860 12.2170 8.8050 H 1 UNL1 0.0265 - 95 H 15.5770 12.4440 11.0910 H 1 UNL1 0.0265 - 96 H 16.9010 13.2740 10.2460 H 1 UNL1 0.0265 - 97 H 13.9240 14.0670 10.3680 H 1 UNL1 0.0265 - 98 H 15.1150 15.0050 9.4240 H 1 UNL1 0.0265 - 99 H 14.4920 15.9710 11.6740 H 1 UNL1 0.0268 - 100 H 15.2060 14.5520 12.4930 H 1 UNL1 0.0268 - 101 C 16.6220 15.9860 11.6490 C.3 1 UNL1 -0.0343 - 102 C 17.8550 15.5180 10.9120 C.3 1 UNL1 -0.0315 - 103 C 18.4420 16.6010 10.0110 C.3 1 UNL1 -0.0343 - 104 C 16.9570 16.6390 10.3330 C.3 1 UNL1 -0.0315 - 105 H 16.8270 16.6530 12.5190 H 1 UNL1 0.0306 - 106 H 18.6020 15.5330 11.7350 H 1 UNL1 0.0309 - 107 H 18.9130 17.5000 10.4740 H 1 UNL1 0.0306 - 108 H 16.7640 17.7130 10.5530 H 1 UNL1 0.0309 - 109 C 18.5980 16.3400 8.4980 C.3 1 UNL1 -0.0497 - 110 C 18.2470 14.8930 8.0950 C.3 1 UNL1 -0.0528 - 111 C 18.3060 14.6260 6.5890 C.3 1 UNL1 -0.0530 - 112 C 17.1330 15.2790 5.8400 C.3 1 UNL1 -0.0530 - 113 C 17.2490 15.0190 4.3350 C.3 1 UNL1 -0.0528 - 114 C 16.0680 15.5810 3.5190 C.3 1 UNL1 -0.0497 - 115 H 17.9820 17.0840 7.9520 H 1 UNL1 0.0268 - 116 H 19.6590 16.5190 8.2200 H 1 UNL1 0.0268 - 117 H 18.9690 14.2180 8.6040 H 1 UNL1 0.0265 - 118 H 17.2310 14.6470 8.4350 H 1 UNL1 0.0265 - 119 H 19.2860 14.9670 6.1910 H 1 UNL1 0.0265 - 120 H 18.2270 13.5280 6.4290 H 1 UNL1 0.0265 - 121 H 16.1730 14.8630 6.2200 H 1 UNL1 0.0265 - 122 H 17.1400 16.3690 6.0220 H 1 UNL1 0.0265 - 123 H 17.2870 13.9220 4.1540 H 1 UNL1 0.0265 - 124 H 18.2040 15.4300 3.9920 H 1 UNL1 0.0265 - 125 H 16.1990 15.3650 2.4370 H 1 UNL1 0.0268 - 126 H 15.1810 14.9910 3.8410 H 1 UNL1 0.0268 - 127 C 15.6670 17.0570 3.7470 C.3 1 UNL1 -0.0338 - 128 C 16.7420 18.0790 4.1090 C.3 1 UNL1 -0.0230 - 129 C 17.6340 18.5900 2.9670 C.3 1 UNL1 0.0611 - 130 C 16.2500 18.0120 2.6820 C.3 1 UNL1 -0.0230 - 131 H 14.5880 17.2410 3.5410 H 1 UNL1 0.0307 - 132 H 16.2120 18.9180 4.6150 H 1 UNL1 0.0312 - 133 H 17.8890 19.6040 3.3430 H 1 UNL1 0.0393 - 134 H 15.5820 18.8880 2.5080 H 1 UNL1 0.0312 - 135 C 18.8370 17.6950 2.6640 C.3 1 UNL1 0.3934 - 136 F 18.4810 16.5440 1.9840 F 1 UNL1 -0.1704 - 137 F 19.5120 17.3860 3.8330 F 1 UNL1 -0.1704 - 138 F 19.7010 18.4060 1.8520 F 1 UNL1 -0.1704 - 139 C 9.2000 2.4230 3.8920 C.3 2 UNL2 0.1907 - 140 CL 7.6580 3.1550 3.3780 Cl 2 UNL2 -0.0834 - 141 CL 10.1480 2.0420 2.4300 Cl 2 UNL2 -0.0834 - 142 CL 8.8210 0.9080 4.7570 Cl 2 UNL2 -0.0834 - 143 C 9.9460 3.4170 4.7960 C.3 2 UNL2 -0.0060 - 144 C 11.3030 2.8910 5.3240 C.3 2 UNL2 -0.0492 - 145 C 11.9510 3.8650 6.3190 C.3 2 UNL2 -0.0529 - 146 C 12.4530 5.1730 5.6800 C.3 2 UNL2 -0.0530 - 147 C 12.8500 6.1690 6.7800 C.3 2 UNL2 -0.0528 - 148 C 13.4360 7.4940 6.2590 C.3 2 UNL2 -0.0497 - 149 H 10.0990 4.3520 4.2210 H 2 UNL2 0.0306 - 150 H 9.2920 3.6470 5.6670 H 2 UNL2 0.0306 - 151 H 11.1160 1.9470 5.8760 H 2 UNL2 0.0267 - 152 H 12.0060 2.6750 4.4910 H 2 UNL2 0.0267 - 153 H 11.2020 4.0820 7.1090 H 2 UNL2 0.0265 - 154 H 12.8190 3.3700 6.8060 H 2 UNL2 0.0265 - 155 H 13.3110 4.9520 5.0090 H 2 UNL2 0.0265 - 156 H 11.6540 5.6260 5.0730 H 2 UNL2 0.0265 - 157 H 13.6210 5.7010 7.4320 H 2 UNL2 0.0265 - 158 H 11.9770 6.3540 7.4180 H 2 UNL2 0.0265 - 159 H 13.7050 8.1520 7.1140 H 2 UNL2 0.0268 - 160 H 14.3960 7.2130 5.7720 H 2 UNL2 0.0268 - 161 C 12.6800 8.3090 5.1850 C.3 2 UNL2 -0.0343 - 162 C 11.1860 8.1160 4.9500 C.3 2 UNL2 -0.0315 - 163 C 10.2360 8.8300 5.8980 C.3 2 UNL2 -0.0343 - 164 C 11.6690 9.3130 5.7730 C.3 2 UNL2 -0.0315 - 165 H 13.3410 9.0090 4.6250 H 2 UNL2 0.0306 - 166 H 11.0010 8.4550 3.9050 H 2 UNL2 0.0309 - 167 H 9.3960 9.1880 5.2630 H 2 UNL2 0.0306 - 168 H 11.6140 10.2250 5.1350 H 2 UNL2 0.0309 - 169 C 9.8550 8.0910 7.1830 C.3 2 UNL2 -0.0497 - 170 C 9.1160 6.7740 6.8650 C.3 2 UNL2 -0.0528 - 171 C 8.3930 6.1730 8.0760 C.3 2 UNL2 -0.0530 - 172 C 9.3000 5.7390 9.2410 C.3 2 UNL2 -0.0530 - 173 C 8.4150 5.3590 10.4430 C.3 2 UNL2 -0.0528 - 174 C 9.1800 4.8940 11.6900 C.3 2 UNL2 -0.0497 - 175 H 10.7130 7.9520 7.8630 H 2 UNL2 0.0268 - 176 H 9.1580 8.7740 7.7130 H 2 UNL2 0.0268 - 177 H 8.3260 6.9930 6.1130 H 2 UNL2 0.0265 - 178 H 9.8060 6.0330 6.4220 H 2 UNL2 0.0265 - 179 H 7.6750 6.9380 8.4270 H 2 UNL2 0.0265 - 180 H 7.8030 5.2910 7.7420 H 2 UNL2 0.0265 - 181 H 9.9340 4.8810 8.9340 H 2 UNL2 0.0265 - 182 H 9.9670 6.5700 9.5300 H 2 UNL2 0.0265 - 183 H 7.7430 4.5270 10.1370 H 2 UNL2 0.0265 - 184 H 7.7630 6.2030 10.6980 H 2 UNL2 0.0265 - 185 H 8.4580 4.5910 12.4790 H 2 UNL2 0.0268 - 186 H 9.7160 3.9690 11.3840 H 2 UNL2 0.0268 - 187 C 10.2640 5.8040 12.3140 C.3 2 UNL2 -0.0343 - 188 C 10.3510 7.2900 11.9940 C.3 2 UNL2 -0.0315 - 189 C 9.4350 8.2380 12.7620 C.3 2 UNL2 -0.0343 - 190 C 9.6890 6.8400 13.2990 C.3 2 UNL2 -0.0315 - 191 H 10.9630 5.2520 12.9810 H 2 UNL2 0.0306 - 192 H 11.4110 7.5620 12.1970 H 2 UNL2 0.0309 - 193 H 10.0720 9.1280 12.9600 H 2 UNL2 0.0306 - 194 H 10.4000 6.9930 14.1440 H 2 UNL2 0.0309 - 195 C 8.0730 8.5250 12.1190 C.3 2 UNL2 -0.0497 - 196 C 8.2470 9.0830 10.6940 C.3 2 UNL2 -0.0528 - 197 C 6.9890 9.7380 10.1220 C.3 2 UNL2 -0.0530 - 198 C 5.7340 8.8500 10.0190 C.3 2 UNL2 -0.0530 - 199 C 4.5550 9.7200 9.5400 C.3 2 UNL2 -0.0528 - 200 C 3.2120 8.9870 9.4230 C.3 2 UNL2 -0.0497 - 201 H 7.3910 7.6560 12.1570 H 2 UNL2 0.0268 - 202 H 7.6020 9.3050 12.7560 H 2 UNL2 0.0268 - 203 H 9.0230 9.8790 10.7170 H 2 UNL2 0.0265 - 204 H 8.6050 8.2940 10.0210 H 2 UNL2 0.0265 - 205 H 6.7740 10.5910 10.7830 H 2 UNL2 0.0265 - 206 H 7.2300 10.1420 9.1140 H 2 UNL2 0.0265 - 207 H 5.9000 8.0140 9.3120 H 2 UNL2 0.0265 - 208 H 5.5000 8.4220 11.0120 H 2 UNL2 0.0265 - 209 H 4.8060 10.1240 8.5340 H 2 UNL2 0.0265 - 210 H 4.4450 10.5840 10.1990 H 2 UNL2 0.0265 - 211 H 2.4470 9.6770 9.0040 H 2 UNL2 0.0268 - 212 H 3.3670 8.1930 8.6590 H 2 UNL2 0.0268 - 213 C 2.6250 8.2680 10.6590 C.3 2 UNL2 -0.0343 - 214 C 3.0850 8.5880 12.0770 C.3 2 UNL2 -0.0315 - 215 C 2.4750 9.8090 12.7690 C.3 2 UNL2 -0.0343 - 216 C 1.7860 9.2020 11.5550 C.3 2 UNL2 -0.0315 - 217 H 1.8590 7.5060 10.3910 H 2 UNL2 0.0306 - 218 H 2.8460 7.6730 12.6650 H 2 UNL2 0.0309 - 219 H 2.3430 9.4760 13.8220 H 2 UNL2 0.0306 - 220 H 0.9200 8.6420 11.9780 H 2 UNL2 0.0309 - 221 C 3.2340 11.1320 12.5790 C.3 2 UNL2 -0.0497 - 222 C 4.7020 10.9840 13.0260 C.3 2 UNL2 -0.0528 - 223 C 5.5140 12.2880 13.0600 C.3 2 UNL2 -0.0530 - 224 C 5.4940 13.1070 11.7530 C.3 2 UNL2 -0.0530 - 225 C 6.4720 14.2910 11.8580 C.3 2 UNL2 -0.0528 - 226 C 6.4870 15.2130 10.6150 C.3 2 UNL2 -0.0497 - 227 H 3.1410 11.5080 11.5460 H 2 UNL2 0.0268 - 228 H 2.7350 11.8850 13.2240 H 2 UNL2 0.0268 - 229 H 4.7330 10.5510 14.0500 H 2 UNL2 0.0265 - 230 H 5.2040 10.2670 12.3610 H 2 UNL2 0.0265 - 231 H 5.1340 12.9180 13.8880 H 2 UNL2 0.0265 - 232 H 6.5620 12.0100 13.3090 H 2 UNL2 0.0265 - 233 H 5.7960 12.4940 10.8860 H 2 UNL2 0.0265 - 234 H 4.4610 13.4460 11.5670 H 2 UNL2 0.0265 - 235 H 7.4900 13.8560 11.9640 H 2 UNL2 0.0265 - 236 H 6.2820 14.8940 12.7710 H 2 UNL2 0.0265 - 237 H 7.3740 15.8760 10.7160 H 2 UNL2 0.0268 - 238 H 6.6390 14.6010 9.7020 H 2 UNL2 0.0268 - 239 C 5.2860 16.1640 10.4090 C.3 2 UNL2 -0.0343 - 240 C 3.9020 15.8230 10.9120 C.3 2 UNL2 -0.0315 - 241 C 3.3090 16.9290 11.7800 C.3 2 UNL2 -0.0343 - 242 C 4.8210 16.7910 11.6970 C.3 2 UNL2 -0.0315 - 243 H 5.3060 16.8910 9.5640 H 2 UNL2 0.0306 - 244 H 3.3070 15.9720 9.9850 H 2 UNL2 0.0309 - 245 H 3.0310 17.9020 11.3110 H 2 UNL2 0.0306 - 246 H 5.1740 17.8410 11.5820 H 2 UNL2 0.0309 - 247 C 2.8780 16.6200 13.2300 C.3 2 UNL2 -0.0497 - 248 C 2.9840 15.1230 13.5850 C.3 2 UNL2 -0.0528 - 249 C 2.6490 14.7950 15.0420 C.3 2 UNL2 -0.0530 - 250 C 3.7530 15.2570 16.0060 C.3 2 UNL2 -0.0530 - 251 C 3.3630 14.9430 17.4540 C.3 2 UNL2 -0.0528 - 252 C 4.4530 15.3100 18.4800 C.3 2 UNL2 -0.0497 - 253 H 3.4820 17.2520 13.9130 H 2 UNL2 0.0268 - 254 H 1.8150 16.9210 13.3500 H 2 UNL2 0.0268 - 255 H 2.2790 14.5700 12.9250 H 2 UNL2 0.0265 - 256 H 4.0050 14.7640 13.3920 H 2 UNL2 0.0265 - 257 H 1.6640 15.2400 15.3040 H 2 UNL2 0.0265 - 258 H 2.5690 13.6900 15.1380 H 2 UNL2 0.0265 - 259 H 4.7050 14.7390 15.7540 H 2 UNL2 0.0265 - 260 H 3.9060 16.3460 15.9000 H 2 UNL2 0.0265 - 261 H 3.1650 13.8530 17.5540 H 2 UNL2 0.0265 - 262 H 2.4210 15.4570 17.6710 H 2 UNL2 0.0265 - 263 H 4.1230 15.0620 19.5120 H 2 UNL2 0.0268 - 264 H 5.3040 14.6270 18.2620 H 2 UNL2 0.0268 - 265 C 5.0590 16.7320 18.4160 C.3 2 UNL2 -0.0338 - 266 C 4.1870 17.8990 17.9610 C.3 2 UNL2 -0.0230 - 267 C 3.1890 18.4660 18.9810 C.3 2 UNL2 0.0611 - 268 C 4.4290 17.7030 19.4390 C.3 2 UNL2 -0.0230 - 269 H 6.1040 16.7660 18.8010 H 2 UNL2 0.0307 - 270 H 4.8890 18.6860 17.6010 H 2 UNL2 0.0312 - 271 H 3.1200 19.5210 18.6380 H 2 UNL2 0.0393 - 272 H 5.1580 18.4760 19.7730 H 2 UNL2 0.0312 - 273 C 1.8540 17.7190 19.0320 C.3 2 UNL2 0.3934 - 274 F 1.9540 16.5020 19.6810 F 2 UNL2 -0.1704 - 275 F 1.3470 17.5550 17.7540 F 2 UNL2 -0.1704 - 276 F 0.9600 18.4960 19.7450 F 2 UNL2 -0.1704 - 277 C 18.8810 2.9100 7.2910 C.3 3 UNL3 0.1907 - 278 CL 19.6080 4.5320 7.1540 Cl 3 UNL3 -0.0834 - 279 CL 19.7830 2.0000 8.5310 Cl 3 UNL3 -0.0834 - 280 CL 19.0670 2.0950 5.7130 Cl 3 UNL3 -0.0834 - 281 C 17.4000 3.0590 7.6760 C.3 3 UNL3 -0.0060 - 282 C 16.6470 1.7140 7.8130 C.3 3 UNL3 -0.0492 - 283 C 15.1480 1.9170 8.0760 C.3 3 UNL3 -0.0529 - 284 C 14.8280 2.4930 9.4670 C.3 3 UNL3 -0.0530 - 285 C 13.3440 2.8880 9.5360 C.3 3 UNL3 -0.0528 - 286 C 12.8880 3.4140 10.9100 C.3 3 UNL3 -0.0497 - 287 H 17.3520 3.6210 8.6310 H 3 UNL3 0.0306 - 288 H 16.9000 3.6670 6.8900 H 3 UNL3 0.0306 - 289 H 16.7320 1.1710 6.8490 H 3 UNL3 0.0267 - 290 H 17.0900 1.0810 8.6110 H 3 UNL3 0.0267 - 291 H 14.7570 2.5850 7.2800 H 3 UNL3 0.0265 - 292 H 14.6230 0.9410 7.9840 H 3 UNL3 0.0265 - 293 H 15.0800 1.7430 10.2470 H 3 UNL3 0.0265 - 294 H 15.4350 3.3930 9.6500 H 3 UNL3 0.0265 - 295 H 12.7210 1.9980 9.3010 H 3 UNL3 0.0265 - 296 H 13.1400 3.6250 8.7500 H 3 UNL3 0.0265 - 297 H 11.8060 3.6670 10.8780 H 3 UNL3 0.0268 - 298 H 12.9820 2.5450 11.5970 H 3 UNL3 0.0268 - 299 C 13.6750 4.5480 11.6080 C.3 3 UNL3 -0.0343 - 300 C 14.5890 5.4800 10.8200 C.3 3 UNL3 -0.0315 - 301 C 13.9340 6.6360 10.0830 C.3 3 UNL3 -0.0343 - 302 C 13.1920 5.9600 11.2200 C.3 3 UNL3 -0.0315 - 303 H 13.5040 4.5820 12.7080 H 3 UNL3 0.0306 - 304 H 15.3250 5.8720 11.5590 H 3 UNL3 0.0309 - 305 H 14.6250 7.4980 10.2090 H 3 UNL3 0.0306 - 306 H 13.2920 6.6540 12.0860 H 3 UNL3 0.0309 - 307 C 13.4400 6.3590 8.6610 C.3 3 UNL3 -0.0497 - 308 C 14.6090 5.9650 7.7350 C.3 3 UNL3 -0.0528 - 309 C 14.2560 6.0300 6.2440 C.3 3 UNL3 -0.0530 - 310 C 13.1590 5.0550 5.7800 C.3 3 UNL3 -0.0530 - 311 C 12.7810 5.3920 4.3250 C.3 3 UNL3 -0.0528 - 312 C 11.6960 4.4940 3.7140 C.3 3 UNL3 -0.0497 - 313 H 12.6050 5.6370 8.6340 H 3 UNL3 0.0268 - 314 H 13.0150 7.3240 8.3100 H 3 UNL3 0.0268 - 315 H 15.4340 6.6970 7.8880 H 3 UNL3 0.0265 - 316 H 14.9970 4.9640 7.9950 H 3 UNL3 0.0265 - 317 H 13.9420 7.0710 6.0390 H 3 UNL3 0.0265 - 318 H 15.1750 5.8360 5.6480 H 3 UNL3 0.0265 - 319 H 13.5180 4.0090 5.8600 H 3 UNL3 0.0265 - 320 H 12.2670 5.1600 6.4200 H 3 UNL3 0.0265 - 321 H 13.6900 5.2910 3.6920 H 3 UNL3 0.0265 - 322 H 12.4770 6.4430 4.2610 H 3 UNL3 0.0265 - 323 H 11.5340 4.7770 2.6510 H 3 UNL3 0.0268 - 324 H 12.1280 3.4700 3.7020 H 3 UNL3 0.0268 - 325 C 10.3270 4.3510 4.4170 C.3 3 UNL3 -0.0343 - 326 C 9.8550 5.3410 5.4750 C.3 3 UNL3 -0.0315 - 327 C 9.2190 6.6420 4.9960 C.3 3 UNL3 -0.0343 - 328 C 9.3340 5.4660 4.0410 C.3 3 UNL3 -0.0315 - 329 H 9.7610 3.4510 4.0880 H 3 UNL3 0.0306 - 330 H 9.1160 4.7740 6.0840 H 3 UNL3 0.0309 - 331 H 8.3820 6.8110 5.7090 H 3 UNL3 0.0306 - 332 H 8.3010 5.0510 3.9870 H 3 UNL3 0.0309 - 333 C 10.1730 7.8250 4.7990 C.3 3 UNL3 -0.0497 - 334 C 10.9490 8.1250 6.0950 C.3 3 UNL3 -0.0528 - 335 C 11.6350 9.4920 6.1110 C.3 3 UNL3 -0.0530 - 336 C 12.6630 9.7610 4.9960 C.3 3 UNL3 -0.0530 - 337 C 13.1430 11.2210 5.1140 C.3 3 UNL3 -0.0528 - 338 C 14.1500 11.6630 4.0440 C.3 3 UNL3 -0.0497 - 339 H 10.8360 7.6980 3.9240 H 3 UNL3 0.0268 - 340 H 9.5220 8.6950 4.5600 H 3 UNL3 0.0268 - 341 H 10.2310 8.1320 6.9450 H 3 UNL3 0.0265 - 342 H 11.6800 7.3300 6.2900 H 3 UNL3 0.0265 - 343 H 10.8220 10.2300 6.0390 H 3 UNL3 0.0265 - 344 H 12.1290 9.6260 7.0990 H 3 UNL3 0.0265 - 345 H 13.5250 9.0700 5.0800 H 3 UNL3 0.0265 - 346 H 12.1890 9.6050 4.0090 H 3 UNL3 0.0265 - 347 H 13.6310 11.3490 6.1060 H 3 UNL3 0.0265 - 348 H 12.2830 11.8930 5.1070 H 3 UNL3 0.0265 - 349 H 14.4880 12.7010 4.2560 H 3 UNL3 0.0268 - 350 H 15.0410 11.0110 4.1790 H 3 UNL3 0.0268 - 351 C 13.7720 11.5480 2.5480 C.3 3 UNL3 -0.0343 - 352 C 12.3260 11.4160 2.0860 C.3 3 UNL3 -0.0315 - 353 C 11.4910 12.6930 1.9740 C.3 3 UNL3 -0.0343 - 354 C 13.0090 12.7810 2.0250 C.3 3 UNL3 -0.0315 - 355 H 14.6610 11.5620 1.8780 H 3 UNL3 0.0306 - 356 H 12.3920 10.9290 1.0860 H 3 UNL3 0.0309 - 357 H 10.8820 12.5300 1.0570 H 3 UNL3 0.0306 - 358 H 13.3110 12.9940 0.9730 H 3 UNL3 0.0309 - 359 C 10.7040 13.0870 3.2340 C.3 3 UNL3 -0.0497 - 360 C 9.7920 11.9310 3.6880 C.3 3 UNL3 -0.0528 - 361 C 8.8170 12.2690 4.8270 C.3 3 UNL3 -0.0530 - 362 C 9.4650 12.8880 6.0820 C.3 3 UNL3 -0.0530 - 363 C 8.4180 13.0240 7.2030 C.3 3 UNL3 -0.0528 - 364 C 8.9530 13.6870 8.4940 C.3 3 UNL3 -0.0497 - 365 H 11.3740 13.4400 4.0370 H 3 UNL3 0.0268 - 366 H 10.0720 13.9580 2.9600 H 3 UNL3 0.0268 - 367 H 9.1820 11.5820 2.8270 H 3 UNL3 0.0265 - 368 H 10.4220 11.0840 3.9970 H 3 UNL3 0.0265 - 369 H 8.0480 12.9650 4.4360 H 3 UNL3 0.0265 - 370 H 8.3000 11.3240 5.1020 H 3 UNL3 0.0265 - 371 H 10.2900 12.2610 6.4630 H 3 UNL3 0.0265 - 372 H 9.8990 13.8650 5.8090 H 3 UNL3 0.0265 - 373 H 8.0970 11.9910 7.4660 H 3 UNL3 0.0265 - 374 H 7.5140 13.5630 6.8500 H 3 UNL3 0.0265 - 375 H 8.1890 13.5210 9.2840 H 3 UNL3 0.0268 - 376 H 9.8790 13.1680 8.8210 H 3 UNL3 0.0268 - 377 C 9.1950 15.2140 8.4720 C.3 3 UNL3 -0.0343 - 378 C 9.5570 15.9470 7.2010 C.3 3 UNL3 -0.0315 - 379 C 8.6300 17.1280 6.9260 C.3 3 UNL3 -0.0343 - 380 C 8.1070 15.9580 7.7440 C.3 3 UNL3 -0.0315 - 381 H 9.5090 15.7290 9.4100 H 3 UNL3 0.0306 - 382 H 10.4650 16.4950 7.5350 H 3 UNL3 0.0309 - 383 H 8.6680 18.0200 7.5940 H 3 UNL3 0.0306 - 384 H 7.5620 16.4480 8.5820 H 3 UNL3 0.0309 - 385 C 7.8310 17.1860 5.6060 C.3 3 UNL3 -0.0497 - 386 C 8.1970 16.0500 4.6290 C.3 3 UNL3 -0.0528 - 387 C 7.3610 16.0260 3.3470 C.3 3 UNL3 -0.0530 - 388 C 5.9230 15.5460 3.6050 C.3 3 UNL3 -0.0530 - 389 C 5.1110 15.5710 2.3070 C.3 3 UNL3 -0.0528 - 390 C 3.6750 15.0320 2.4660 C.3 3 UNL3 -0.0497 - 391 H 6.7500 17.1860 5.8550 H 3 UNL3 0.0268 - 392 H 8.0580 18.1500 5.1020 H 3 UNL3 0.0268 - 393 H 9.2670 16.1760 4.3520 H 3 UNL3 0.0265 - 394 H 8.0720 15.0760 5.1230 H 3 UNL3 0.0265 - 395 H 7.3770 17.0330 2.8760 H 3 UNL3 0.0265 - 396 H 7.8280 15.3040 2.6420 H 3 UNL3 0.0265 - 397 H 5.9470 14.5100 4.0130 H 3 UNL3 0.0265 - 398 H 5.4410 16.2050 4.3480 H 3 UNL3 0.0265 - 399 H 5.6190 14.9430 1.5420 H 3 UNL3 0.0265 - 400 H 5.1120 16.5980 1.9250 H 3 UNL3 0.0265 - 401 H 3.1300 15.0710 1.4990 H 3 UNL3 0.0268 - 402 H 3.7920 13.9520 2.7060 H 3 UNL3 0.0268 - 403 C 2.8110 15.6030 3.6150 C.3 3 UNL3 -0.0338 - 404 C 3.0050 17.0540 4.0510 C.3 3 UNL3 -0.0230 - 405 C 2.3820 18.1400 3.1620 C.3 3 UNL3 0.0611 - 406 C 1.8420 16.7120 3.1480 C.3 3 UNL3 -0.0230 - 407 H 2.0460 14.8760 3.9730 H 3 UNL3 0.0307 - 408 H 2.6210 17.1160 5.0950 H 3 UNL3 0.0312 - 409 H 2.1930 18.9370 3.9120 H 3 UNL3 0.0393 - 410 H 0.9130 16.7300 3.7640 H 3 UNL3 0.0312 - 411 C 3.2600 18.5620 1.9810 C.3 3 UNL3 0.3934 - 412 F 3.2720 17.6210 0.9680 F 3 UNL3 -0.1704 - 413 F 4.5470 18.8350 2.4150 F 3 UNL3 -0.1704 - 414 F 2.7350 19.7280 1.4580 F 3 UNL3 -0.1704 - 415 C 2.4970 7.6840 6.2070 C.3 4 UNL4 0.1907 - 416 CL 2.0680 7.7190 7.9370 Cl 4 UNL4 -0.0834 - 417 CL 0.9940 7.8360 5.2590 Cl 4 UNL4 -0.0834 - 418 CL 3.2490 6.1010 5.8650 Cl 4 UNL4 -0.0834 - 419 C 3.4630 8.8420 5.9100 C.3 4 UNL4 -0.0060 - 420 C 3.9250 8.9120 4.4340 C.3 4 UNL4 -0.0492 - 421 C 4.9820 10.0050 4.2130 C.3 4 UNL4 -0.0529 - 422 C 4.4370 11.4390 4.3440 C.3 4 UNL4 -0.0530 - 423 C 5.6050 12.4380 4.3540 C.3 4 UNL4 -0.0528 - 424 C 5.1780 13.9160 4.4110 C.3 4 UNL4 -0.0497 - 425 H 2.9600 9.7870 6.1970 H 4 UNL4 0.0306 - 426 H 4.3600 8.7150 6.5560 H 4 UNL4 0.0306 - 427 H 4.4060 7.9460 4.1760 H 4 UNL4 0.0267 - 428 H 3.0660 9.0690 3.7480 H 4 UNL4 0.0267 - 429 H 5.7990 9.8320 4.9440 H 4 UNL4 0.0265 - 430 H 5.4130 9.8980 3.1940 H 4 UNL4 0.0265 - 431 H 3.7370 11.6480 3.5070 H 4 UNL4 0.0265 - 432 H 3.8820 11.5450 5.2880 H 4 UNL4 0.0265 - 433 H 6.2050 12.3030 3.4270 H 4 UNL4 0.0265 - 434 H 6.2690 12.1920 5.1910 H 4 UNL4 0.0265 - 435 H 6.0770 14.5700 4.4050 H 4 UNL4 0.0268 - 436 H 4.6540 14.1030 3.4480 H 4 UNL4 0.0268 - 437 C 4.1830 14.3970 5.4930 C.3 4 UNL4 -0.0343 - 438 C 3.9600 13.6010 6.7740 C.3 4 UNL4 -0.0315 - 439 C 4.9770 13.7800 7.8890 C.3 4 UNL4 -0.0343 - 440 C 4.8650 14.8340 6.8040 C.3 4 UNL4 -0.0315 - 441 H 3.6680 15.3450 5.2190 H 4 UNL4 0.0306 - 442 H 2.9480 13.8930 7.1360 H 4 UNL4 0.0309 - 443 H 4.3860 13.7850 8.8320 H 4 UNL4 0.0306 - 444 H 4.3010 15.6740 7.2710 H 4 UNL4 0.0309 - 445 C 6.2060 12.8700 7.8570 C.3 4 UNL4 -0.0497 - 446 C 5.8010 11.3860 7.9830 C.3 4 UNL4 -0.0528 - 447 C 6.9730 10.4590 8.3230 C.3 4 UNL4 -0.0530 - 448 C 8.0850 10.3810 7.2620 C.3 4 UNL4 -0.0530 - 449 C 9.2690 9.5850 7.8440 C.3 4 UNL4 -0.0528 - 450 C 10.4630 9.4140 6.8940 C.3 4 UNL4 -0.0497 - 451 H 6.8590 13.0670 6.9900 H 4 UNL4 0.0268 - 452 H 6.8000 13.1550 8.7520 H 4 UNL4 0.0268 - 453 H 5.0810 11.2940 8.8280 H 4 UNL4 0.0265 - 454 H 5.2890 11.0400 7.0670 H 4 UNL4 0.0265 - 455 H 7.3950 10.8210 9.2800 H 4 UNL4 0.0265 - 456 H 6.5820 9.4330 8.4990 H 4 UNL4 0.0265 - 457 H 7.7020 9.8970 6.3400 H 4 UNL4 0.0265 - 458 H 8.4260 11.3970 6.9980 H 4 UNL4 0.0265 - 459 H 8.9110 8.5670 8.1130 H 4 UNL4 0.0265 - 460 H 9.6000 10.0530 8.7780 H 4 UNL4 0.0265 - 461 H 11.2380 8.7830 7.3800 H 4 UNL4 0.0268 - 462 H 10.0770 8.8270 6.0320 H 4 UNL4 0.0268 - 463 C 11.1370 10.6570 6.2690 C.3 4 UNL4 -0.0343 - 464 C 10.9320 12.0560 6.8360 C.3 4 UNL4 -0.0315 - 465 C 11.7870 12.4720 8.0290 C.3 4 UNL4 -0.0343 - 466 C 12.2090 11.2850 7.1800 C.3 4 UNL4 -0.0315 - 467 H 11.7470 10.4160 5.3700 H 4 UNL4 0.0306 - 468 H 11.1370 12.7400 5.9830 H 4 UNL4 0.0309 - 469 H 12.0420 13.5350 7.8210 H 4 UNL4 0.0306 - 470 H 13.0510 11.6730 6.5620 H 4 UNL4 0.0309 - 471 C 11.1920 12.1910 9.4140 C.3 4 UNL4 -0.0497 - 472 C 9.8120 12.8580 9.5620 C.3 4 UNL4 -0.0528 - 473 C 9.3140 12.9490 11.0060 C.3 4 UNL4 -0.0530 - 474 C 9.1640 11.6190 11.7690 C.3 4 UNL4 -0.0530 - 475 C 8.7740 11.9310 13.2270 C.3 4 UNL4 -0.0528 - 476 C 8.6230 10.7050 14.1370 C.3 4 UNL4 -0.0497 - 477 H 11.1740 11.1130 9.6600 H 4 UNL4 0.0268 - 478 H 11.8960 12.6540 10.1390 H 4 UNL4 0.0268 - 479 H 9.8830 13.9060 9.1960 H 4 UNL4 0.0265 - 480 H 9.0730 12.3420 8.9360 H 4 UNL4 0.0265 - 481 H 10.0430 13.5850 11.5290 H 4 UNL4 0.0265 - 482 H 8.3360 13.4800 11.0080 H 4 UNL4 0.0265 - 483 H 8.3910 10.9800 11.2980 H 4 UNL4 0.0265 - 484 H 10.1240 11.0710 11.7510 H 4 UNL4 0.0265 - 485 H 7.7980 12.4670 13.2210 H 4 UNL4 0.0265 - 486 H 9.5000 12.6220 13.6610 H 4 UNL4 0.0265 - 487 H 8.2720 11.0280 15.1420 H 4 UNL4 0.0268 - 488 H 7.7970 10.1030 13.6980 H 4 UNL4 0.0268 - 489 C 9.8100 9.7280 14.3030 C.3 4 UNL4 -0.0343 - 490 C 11.2400 10.1240 13.9540 C.3 4 UNL4 -0.0315 - 491 C 12.0350 10.9220 14.9900 C.3 4 UNL4 -0.0343 - 492 C 10.7900 10.1560 15.4140 C.3 4 UNL4 -0.0315 - 493 H 9.4960 8.7310 14.6850 H 4 UNL4 0.0306 - 494 H 11.7590 9.1590 13.7530 H 4 UNL4 0.0309 - 495 H 13.0610 10.4980 14.9170 H 4 UNL4 0.0306 - 496 H 11.1830 9.2550 15.9390 H 4 UNL4 0.0309 - 497 C 11.9350 12.4510 14.8730 C.3 4 UNL4 -0.0497 - 498 C 12.3450 12.9150 13.4610 C.3 4 UNL4 -0.0528 - 499 C 12.4650 14.4360 13.2780 C.3 4 UNL4 -0.0530 - 500 C 11.2270 15.2480 13.7060 C.3 4 UNL4 -0.0530 - 501 C 11.4070 16.7280 13.3190 C.3 4 UNL4 -0.0528 - 502 C 10.2390 17.6440 13.7560 C.3 4 UNL4 -0.0497 - 503 H 10.9360 12.8160 15.1660 H 4 UNL4 0.0268 - 504 H 12.6450 12.8770 15.6120 H 4 UNL4 0.0268 - 505 H 13.3310 12.4730 13.1990 H 4 UNL4 0.0265 - 506 H 11.6170 12.5240 12.7350 H 4 UNL4 0.0265 - 507 H 13.3460 14.7900 13.8490 H 4 UNL4 0.0265 - 508 H 12.6740 14.6160 12.2000 H 4 UNL4 0.0265 - 509 H 10.3090 14.8790 13.2160 H 4 UNL4 0.0265 - 510 H 11.0850 15.1260 14.7940 H 4 UNL4 0.0265 - 511 H 11.4610 16.7620 12.2080 H 4 UNL4 0.0265 - 512 H 12.3670 17.1330 13.7020 H 4 UNL4 0.0265 - 513 H 10.3760 18.6140 13.2310 H 4 UNL4 0.0268 - 514 H 9.2790 17.2140 13.4040 H 4 UNL4 0.0268 - 515 C 10.1280 18.0030 15.2560 C.3 4 UNL4 -0.0343 - 516 C 10.6260 17.0740 16.3390 C.3 4 UNL4 -0.0315 - 517 C 11.5880 17.7640 17.3020 C.3 4 UNL4 -0.0343 - 518 C 11.4680 18.2900 15.8800 C.3 4 UNL4 -0.0315 - 519 H 9.3420 18.7210 15.5870 H 4 UNL4 0.0306 - 520 H 9.7240 17.0130 16.9850 H 4 UNL4 0.0309 - 521 H 11.2000 18.5530 17.9890 H 4 UNL4 0.0306 - 522 H 11.4300 19.3950 16.0120 H 4 UNL4 0.0309 - 523 C 13.0170 17.2100 17.4900 C.3 4 UNL4 -0.0497 - 524 C 13.2520 15.8820 16.7420 C.3 4 UNL4 -0.0528 - 525 C 14.6850 15.3510 16.8350 C.3 4 UNL4 -0.0530 - 526 C 15.6630 16.1780 15.9860 C.3 4 UNL4 -0.0530 - 527 C 17.0890 15.6380 16.1350 C.3 4 UNL4 -0.0528 - 528 C 18.1220 16.3690 15.2550 C.3 4 UNL4 -0.0497 - 529 H 13.7360 17.9950 17.1790 H 4 UNL4 0.0268 - 530 H 13.1780 17.0210 18.5730 H 4 UNL4 0.0268 - 531 H 12.5640 15.1250 17.1770 H 4 UNL4 0.0265 - 532 H 13.0150 16.0060 15.6760 H 4 UNL4 0.0265 - 533 H 14.9980 15.3170 17.9020 H 4 UNL4 0.0265 - 534 H 14.6960 14.3140 16.4350 H 4 UNL4 0.0265 - 535 H 15.3550 16.1330 14.9170 H 4 UNL4 0.0265 - 536 H 15.6390 17.2330 16.3140 H 4 UNL4 0.0265 - 537 H 17.1070 14.5630 15.8470 H 4 UNL4 0.0265 - 538 H 17.3610 15.6860 17.1950 H 4 UNL4 0.0265 - 539 H 19.1370 15.9390 15.3980 H 4 UNL4 0.0268 - 540 H 17.8360 16.1290 14.2060 H 4 UNL4 0.0268 - 541 C 18.1580 17.9150 15.3130 C.3 4 UNL4 -0.0338 - 542 C 17.8090 18.6250 16.6190 C.3 4 UNL4 -0.0230 - 543 C 18.8870 18.6470 17.7120 C.3 4 UNL4 0.0611 - 544 C 19.2640 18.4570 16.2450 C.3 4 UNL4 -0.0230 - 545 H 18.5260 18.3670 14.3640 H 4 UNL4 0.0307 - 546 H 17.4990 19.6560 16.3350 H 4 UNL4 0.0312 - 547 H 18.6290 19.5900 18.2380 H 4 UNL4 0.0393 - 548 H 19.6440 19.4460 15.8970 H 4 UNL4 0.0312 - 549 C 18.9030 17.4000 18.6010 C.3 4 UNL4 0.3934 - 550 F 19.4540 16.3040 17.9620 F 4 UNL4 -0.1704 - 551 F 17.6250 17.1160 19.0520 F 4 UNL4 -0.1704 - 552 F 19.6890 17.6750 19.7040 F 4 UNL4 -0.1704 -@BOND - 1 1 4 1 - 2 1 3 1 - 3 1 2 1 - 4 1 5 1 - 5 5 6 1 - 6 5 11 1 - 7 5 12 1 - 8 6 14 1 - 9 6 13 1 - 10 6 7 1 - 11 7 16 1 - 12 7 8 1 - 13 7 15 1 - 14 8 17 1 - 15 8 9 1 - 16 8 18 1 - 17 9 19 1 - 18 9 10 1 - 19 9 20 1 - 20 10 22 1 - 21 10 21 1 - 22 10 23 1 - 23 23 24 1 - 24 23 27 1 - 25 23 26 1 - 26 24 28 1 - 27 24 25 1 - 28 24 26 1 - 29 25 29 1 - 30 25 26 1 - 31 25 31 1 - 32 26 30 1 - 33 31 32 1 - 34 31 37 1 - 35 31 38 1 - 36 32 40 1 - 37 32 39 1 - 38 32 33 1 - 39 33 42 1 - 40 33 34 1 - 41 33 41 1 - 42 34 43 1 - 43 34 35 1 - 44 34 44 1 - 45 35 45 1 - 46 35 36 1 - 47 35 46 1 - 48 36 48 1 - 49 36 47 1 - 50 36 49 1 - 51 49 50 1 - 52 49 53 1 - 53 49 52 1 - 54 50 54 1 - 55 50 51 1 - 56 50 52 1 - 57 51 55 1 - 58 51 52 1 - 59 51 57 1 - 60 52 56 1 - 61 57 58 1 - 62 57 63 1 - 63 57 64 1 - 64 58 66 1 - 65 58 65 1 - 66 58 59 1 - 67 59 68 1 - 68 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475 1 - 513 474 484 1 - 514 475 485 1 - 515 475 476 1 - 516 475 486 1 - 517 476 488 1 - 518 476 487 1 - 519 476 489 1 - 520 489 490 1 - 521 489 493 1 - 522 489 492 1 - 523 490 494 1 - 524 490 491 1 - 525 490 492 1 - 526 491 495 1 - 527 491 492 1 - 528 491 497 1 - 529 492 496 1 - 530 497 498 1 - 531 497 503 1 - 532 497 504 1 - 533 498 506 1 - 534 498 505 1 - 535 498 499 1 - 536 499 508 1 - 537 499 500 1 - 538 499 507 1 - 539 500 509 1 - 540 500 501 1 - 541 500 510 1 - 542 501 511 1 - 543 501 502 1 - 544 501 512 1 - 545 502 514 1 - 546 502 513 1 - 547 502 515 1 - 548 515 516 1 - 549 515 519 1 - 550 515 518 1 - 551 516 520 1 - 552 516 517 1 - 553 516 518 1 - 554 517 521 1 - 555 517 518 1 - 556 517 523 1 - 557 518 522 1 - 558 523 524 1 - 559 523 529 1 - 560 523 530 1 - 561 524 532 1 - 562 524 531 1 - 563 524 525 1 - 564 525 534 1 - 565 525 526 1 - 566 525 533 1 - 567 526 535 1 - 568 526 527 1 - 569 526 536 1 - 570 527 537 1 - 571 527 528 1 - 572 527 538 1 - 573 528 540 1 - 574 528 539 1 - 575 528 541 1 - 576 541 542 1 - 577 541 545 1 - 578 541 544 1 - 579 542 546 1 - 580 542 543 1 - 581 542 544 1 - 582 543 547 1 - 583 543 544 1 - 584 543 549 1 - 585 544 548 1 - 586 549 550 1 - 587 549 551 1 - 588 549 552 1 diff --git a/test/AmorphousBuilder2/amor_model/packmol/packmol.out b/test/AmorphousBuilder2/amor_model/packmol/packmol.out deleted file mode 100644 index 7e30fbc..0000000 --- a/test/AmorphousBuilder2/amor_model/packmol/packmol.out +++ /dev/null @@ -1,8967 +0,0 @@ - -################################################################################ - - PACKMOL - Packing optimization for the automated generation of - starting configurations for molecular dynamics simulations. - - Version 20.3.1 - -################################################################################ - - Packmol must be run with: packmol < inputfile.inp - - Userguide at: http://m3g.iqm.unicamp.br/packmol - - Reading input file... (Control-C aborts) - Seed for random number generator: 1234567 - Output file: amor_model/packmol/packmol.pdb - Reading coordinate file: amor_model/copolymer_models/test_C1.pdb - Number of independent structures: 1 - The structures are: - Structure 1 :amor_model/copolymer_models/test_C1.pdb( 138 atoms) - Maximum number of GENCAN loops for all molecule packing: 200 - Total number of restrictions: 1 - Distance tolerance: 2.0000000000000000 - Warning: Type of residue numbering not set for structure 1 - Residue numbering set for structure 1 : 0 - Swap chains of molecules of structure 1 : F - Number of molecules of type 1 : 4 - Total number of atoms: 552 - Total number of molecules: 4 - Number of fixed molecules: 0 - Number of free molecules: 4 - Number of variables: 24 - Total number of fixed atoms: 0 - Maximum internal distance of type 1 : 25.591949456811609 - All atoms must be within these coordinates: - x: [ -990.25394194388321 , 1009.7460580561168 ] - y: [ -987.49820389198123 , 1012.5017961080188 ] - z: [ -991.17954986108498 , 1008.8204501389150 ] - If the system is larger than this, increase the sidemax parameter. - -################################################################################ - - Building initial approximation ... - -################################################################################ - - Adjusting initial point to fit the constraints - --------------------------------------------------------------------------------- - --------------------------------------------------------------------------------- - - Molecules of type: 1 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - Fixing bad orientations ... 1 of 20 - Moving worst molecules ... - Function value before moving molecules: 0.92281923769566743 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 0.24719698357742281 - Packing:|0 100%| - |********************* - - Restraint-only function value: 1.7860991062204827E-003 - Maximum violation of the restraints: 1.1292712402269183E-003 - --------------------------------------------------------------------------------- - - Rescaling maximum and minimum coordinates... - Computing size of patches... - Add fixed molecules to permanent arrays... - Reseting center of mass... - --------------------------------------------------------------------------------- - - Setting initial trial coordinates ... - --------------------------------------------------------------------------------- - --------------------------------------------------------------------------------- - - Molecules of type: 1 - Adjusting random positions to fit the constraints. - Packing:|0 100%| - |******************************************************************| - | - Restraint-only function value: 5.4695765104398667E-004 - Maximum violation of the restraints: 4.6312053710113627E-004 - -################################################################################ - - Objective function at initial point: 4257.1676487258192 - -################################################################################ - - Packing molecules of type: 1 - -################################################################################ - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 0 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .59248E+03 - Best function value before: f = .42572E+04 - Improvement from best function value: 86.08 % - Improvement from last loop: 86.08 % - Maximum violation of target distance: 3.845119 - Maximum violation of the constraints: .87284E+01 - All-type function value: .59248E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 1 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10237E+03 - Best function value before: f = .59248E+03 - Improvement from best function value: 82.72 % - Improvement from last loop: 82.72 % - Maximum violation of target distance: 1.960677 - Maximum violation of the constraints: .70877E+01 - All-type function value: .10237E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 2 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .79155E+02 - Best function value before: f = .10237E+03 - Improvement from best function value: 22.68 % - Improvement from last loop: 22.68 % - Maximum violation of target distance: 1.518833 - Maximum violation of the constraints: .63933E+01 - All-type function value: .79155E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 3 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .78776E+02 - Best function value before: f = .79155E+02 - Improvement from best function value: 0.48 % - Improvement from last loop: 0.48 % - Maximum violation of target distance: 1.381933 - Maximum violation of the constraints: .60357E+01 - All-type function value: .78776E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 78.776206379781783 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1224.0413064776053 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 4 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .38227E+03 - Best function value before: f = .78776E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 68.77 % - Maximum violation of target distance: 3.700050 - Maximum violation of the constraints: .97471E+01 - All-type function value: .38227E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 5 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10826E+03 - Best function value before: f = .78776E+02 - Improvement from best function value: -37.43 % - Improvement from last loop: 71.68 % - Maximum violation of target distance: 2.558072 - Maximum violation of the constraints: .10063E+02 - All-type function value: .10826E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 6 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .49658E+02 - Best function value before: f = .78776E+02 - Improvement from best function value: 36.96 % - Improvement from last loop: 54.13 % - Maximum violation of target distance: 1.171214 - Maximum violation of the constraints: .57615E+01 - All-type function value: .49658E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 7 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .46614E+02 - Best function value before: f = .49658E+02 - Improvement from best function value: 6.13 % - Improvement from last loop: 6.13 % - Maximum violation of target distance: 0.853276 - Maximum violation of the constraints: .55379E+01 - All-type function value: .46614E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 46.613661512063508 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1030.3388086636328 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 8 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11916E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 88.43 % - Maximum violation of target distance: 2.856641 - Maximum violation of the constraints: .54931E+01 - All-type function value: .11916E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 9 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .64549E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -38.48 % - Improvement from last loop: 45.83 % - Maximum violation of target distance: 1.748321 - Maximum violation of the constraints: .52202E+01 - All-type function value: .64549E+02 - --------------------------------------------------------------------------------- - - Current solution written to file: amor_model/packmol/packmol.pdb - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 10 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |****************************************** - - Function value from last GENCAN loop: f = .64549E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -38.48 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.748654 - Maximum violation of the constraints: .52191E+01 - All-type function value: .64549E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 64.548520368544544 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1394.2498187739345 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 11 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .20653E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 85.19 % - Maximum violation of target distance: 2.540091 - Maximum violation of the constraints: .13930E+02 - All-type function value: .20653E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 12 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11416E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 44.72 % - Maximum violation of target distance: 2.216181 - Maximum violation of the constraints: .53420E+01 - All-type function value: .11416E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 13 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10004E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 12.37 % - Maximum violation of target distance: 2.511748 - Maximum violation of the constraints: .64163E+01 - All-type function value: .10004E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 14 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .93504E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 6.53 % - Maximum violation of target distance: 2.400716 - Maximum violation of the constraints: .64842E+01 - All-type function value: .93504E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 93.504131149823721 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1110.2989374013246 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 15 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .17054E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.64 % - Maximum violation of target distance: 3.339539 - Maximum violation of the constraints: .67408E+01 - All-type function value: .17054E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 16 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .67686E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -45.21 % - Improvement from last loop: 60.31 % - Maximum violation of target distance: 2.769955 - Maximum violation of the constraints: .59534E+01 - All-type function value: .67686E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 17 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53013E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -13.73 % - Improvement from last loop: 21.68 % - Maximum violation of target distance: 1.933426 - Maximum violation of the constraints: .52200E+01 - All-type function value: .53013E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 18 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53012E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -13.73 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.943571 - Maximum violation of the constraints: .52139E+01 - All-type function value: .53012E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 53.011976370570224 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1886.3443209543157 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 19 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14827E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 92.14 % - Maximum violation of target distance: 3.554053 - Maximum violation of the constraints: .62993E+01 - All-type function value: .14827E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 20 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12586E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 15.11 % - Maximum violation of target distance: 3.425188 - Maximum violation of the constraints: .58495E+01 - All-type function value: .12586E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 21 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |*********************************** - - Function value from last GENCAN loop: f = .12586E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 3.425185 - Maximum violation of the constraints: .58496E+01 - All-type function value: .12586E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 125.85863824060851 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 2215.8987446384640 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 22 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .40019E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 81.94 % - Maximum violation of target distance: 3.773174 - Maximum violation of the constraints: .77532E+01 - All-type function value: .40019E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 23 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .34173E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 14.61 % - Maximum violation of target distance: 3.778376 - Maximum violation of the constraints: .79820E+01 - All-type function value: .34173E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 24 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .34170E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.01 % - Maximum violation of target distance: 3.772358 - Maximum violation of the constraints: .79190E+01 - All-type function value: .34170E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 341.70313848567145 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1462.4969217766813 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 25 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .42179E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 71.16 % - Maximum violation of target distance: 3.726568 - Maximum violation of the constraints: .10472E+02 - All-type function value: .42179E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 26 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .21219E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 49.69 % - Maximum violation of target distance: 3.088921 - Maximum violation of the constraints: .76836E+01 - All-type function value: .21219E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 27 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12540E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 40.90 % - Maximum violation of target distance: 1.355530 - Maximum violation of the constraints: .97533E+01 - All-type function value: .12540E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 28 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10565E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 15.75 % - Maximum violation of target distance: 1.951758 - Maximum violation of the constraints: .82209E+01 - All-type function value: .10565E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 29 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10564E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.01 % - Maximum violation of target distance: 1.972649 - Maximum violation of the constraints: .83057E+01 - All-type function value: .10564E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 105.63684823745750 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1457.7670980388721 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 30 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19283E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 86.77 % - Maximum violation of target distance: 2.514817 - Maximum violation of the constraints: .15437E+02 - All-type function value: .19283E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 31 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .96614E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 49.90 % - Maximum violation of target distance: 2.297118 - Maximum violation of the constraints: .64240E+01 - All-type function value: .96614E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 32 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .95541E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 1.11 % - Maximum violation of target distance: 2.290147 - Maximum violation of the constraints: .61024E+01 - All-type function value: .95541E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 95.540797959071284 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1292.8343485896046 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 33 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .76413E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -63.93 % - Improvement from last loop: 94.09 % - Maximum violation of target distance: 1.842862 - Maximum violation of the constraints: .65141E+01 - All-type function value: .76413E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 34 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .60490E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -29.77 % - Improvement from last loop: 20.84 % - Maximum violation of target distance: 1.644728 - Maximum violation of the constraints: .49411E+01 - All-type function value: .60490E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 35 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |****************************************** - - Function value from last GENCAN loop: f = .60490E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -29.77 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.644727 - Maximum violation of the constraints: .49411E+01 - All-type function value: .60490E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 60.489525277069554 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1267.5389053483289 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 36 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .20021E+03 - Best function value before: f = .46614E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.21 % - Maximum violation of target distance: 3.134107 - Maximum violation of the constraints: .77274E+01 - All-type function value: .20021E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 37 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .73811E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: -58.35 % - Improvement from last loop: 63.13 % - Maximum violation of target distance: 1.768088 - Maximum violation of the constraints: .76092E+01 - All-type function value: .73811E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 38 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .40394E+02 - Best function value before: f = .46614E+02 - Improvement from best function value: 13.34 % - Improvement from last loop: 45.27 % - Maximum violation of target distance: 1.023918 - Maximum violation of the constraints: .49975E+01 - All-type function value: .40394E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 39 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******* - - Function value from last GENCAN loop: f = .40393E+02 - Best function value before: f = .40394E+02 - Improvement from best function value: 0.00 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.027550 - Maximum violation of the constraints: .49916E+01 - All-type function value: .40393E+02 - --------------------------------------------------------------------------------- - - Current solution written to file: amor_model/packmol/packmol.pdb - Moving worst molecules ... - Function value before moving molecules: 40.393174018477616 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1358.6473759995267 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 40 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14354E+03 - Best function value before: f = .40393E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.44 % - Maximum violation of target distance: 3.041253 - Maximum violation of the constraints: .69400E+01 - All-type function value: .14354E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 41 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .80255E+02 - Best function value before: f = .40393E+02 - Improvement from best function value: -98.69 % - Improvement from last loop: 44.09 % - Maximum violation of target distance: 1.440917 - Maximum violation of the constraints: .57013E+01 - All-type function value: .80255E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 42 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .80115E+02 - Best function value before: f = .40393E+02 - Improvement from best function value: -98.34 % - Improvement from last loop: 0.18 % - Maximum violation of target distance: 1.469365 - Maximum violation of the constraints: .57277E+01 - All-type function value: .80115E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 80.114737392725104 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1071.7335114570410 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 43 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .37334E+03 - Best function value before: f = .40393E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 65.17 % - Maximum violation of target distance: 3.487563 - Maximum violation of the constraints: .87955E+01 - All-type function value: .37334E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 44 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .32588E+03 - Best function value before: f = .40393E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 12.71 % - Maximum violation of target distance: 3.604125 - Maximum violation of the constraints: .57217E+01 - All-type function value: .32588E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 45 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .26551E+03 - Best function value before: f = .40393E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 18.53 % - Maximum violation of target distance: 3.284038 - Maximum violation of the constraints: .65383E+01 - All-type function value: .26551E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 46 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .26550E+03 - Best function value before: f = .40393E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 3.281748 - Maximum violation of the constraints: .65426E+01 - All-type function value: .26550E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 265.50356399477067 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 891.83416453456857 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 47 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18529E+03 - Best function value before: f = .40393E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 79.22 % - Maximum violation of target distance: 3.374255 - Maximum violation of the constraints: .80096E+01 - All-type function value: .18529E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 48 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .40158E+02 - Best function value before: f = .40393E+02 - Improvement from best function value: 0.58 % - Improvement from last loop: 78.33 % - Maximum violation of target distance: 1.350072 - Maximum violation of the constraints: .44173E+01 - All-type function value: .40158E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 49 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .37138E+02 - Best function value before: f = .40158E+02 - Improvement from best function value: 7.52 % - Improvement from last loop: 7.52 % - Maximum violation of target distance: 1.170070 - Maximum violation of the constraints: .39351E+01 - All-type function value: .37138E+02 - --------------------------------------------------------------------------------- - - Current solution written to file: amor_model/packmol/packmol.pdb - Moving worst molecules ... - Function value before moving molecules: 37.137750794266822 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1195.5392571107741 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 50 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13235E+03 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 88.93 % - Maximum violation of target distance: 2.310151 - Maximum violation of the constraints: .45367E+01 - All-type function value: .13235E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 51 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .90892E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 31.32 % - Maximum violation of target distance: 1.807534 - Maximum violation of the constraints: .63132E+01 - All-type function value: .90892E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 52 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |************** - - Function value from last GENCAN loop: f = .90892E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.807125 - Maximum violation of the constraints: .63166E+01 - All-type function value: .90892E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 90.891570258517248 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1369.9677775011471 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 53 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .21573E+03 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.25 % - Maximum violation of target distance: 3.352266 - Maximum violation of the constraints: .12950E+02 - All-type function value: .21573E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 54 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .65817E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -77.22 % - Improvement from last loop: 69.49 % - Maximum violation of target distance: 1.844791 - Maximum violation of the constraints: .60101E+01 - All-type function value: .65817E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 55 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .65484E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -76.33 % - Improvement from last loop: 0.51 % - Maximum violation of target distance: 1.711046 - Maximum violation of the constraints: .61438E+01 - All-type function value: .65484E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 65.483825793067226 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1480.5345907311471 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 56 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .20267E+03 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 86.31 % - Maximum violation of target distance: 2.750520 - Maximum violation of the constraints: .94380E+01 - All-type function value: .20267E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 57 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .80992E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 60.04 % - Maximum violation of target distance: 2.049500 - Maximum violation of the constraints: .66672E+01 - All-type function value: .80992E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 58 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .62452E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -68.16 % - Improvement from last loop: 22.89 % - Maximum violation of target distance: 1.281819 - Maximum violation of the constraints: .88104E+01 - All-type function value: .62452E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 59 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .45648E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -22.92 % - Improvement from last loop: 26.91 % - Maximum violation of target distance: 0.951180 - Maximum violation of the constraints: .70098E+01 - All-type function value: .45648E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 60 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .39941E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -7.55 % - Improvement from last loop: 12.50 % - Maximum violation of target distance: 0.938206 - Maximum violation of the constraints: .58641E+01 - All-type function value: .39941E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 61 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .39778E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -7.11 % - Improvement from last loop: 0.41 % - Maximum violation of target distance: 0.922918 - Maximum violation of the constraints: .58418E+01 - All-type function value: .39778E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 39.778347747648446 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1426.9692546107558 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 62 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .27559E+03 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.69 % - Maximum violation of target distance: 3.933242 - Maximum violation of the constraints: .45702E+01 - All-type function value: .27559E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 63 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .20888E+03 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 24.21 % - Maximum violation of target distance: 3.888827 - Maximum violation of the constraints: .61490E+01 - All-type function value: .20888E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 64 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |****************************************** - - Function value from last GENCAN loop: f = .20888E+03 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 3.888883 - Maximum violation of the constraints: .61522E+01 - All-type function value: .20888E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 208.88102386733763 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1035.7797541314530 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 65 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15966E+03 - Best function value before: f = .37138E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.59 % - Maximum violation of target distance: 2.576868 - Maximum violation of the constraints: .66505E+01 - All-type function value: .15966E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 66 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .37771E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: -1.71 % - Improvement from last loop: 76.34 % - Maximum violation of target distance: 1.173276 - Maximum violation of the constraints: .46032E+01 - All-type function value: .37771E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 67 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .36082E+02 - Best function value before: f = .37138E+02 - Improvement from best function value: 2.84 % - Improvement from last loop: 4.47 % - Maximum violation of target distance: 1.100119 - Maximum violation of the constraints: .40117E+01 - All-type function value: .36082E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 36.081988294039618 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1214.0053034698906 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 68 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15610E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 87.14 % - Maximum violation of target distance: 2.262715 - Maximum violation of the constraints: .94170E+01 - All-type function value: .15610E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 69 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .87932E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 43.67 % - Maximum violation of target distance: 1.262941 - Maximum violation of the constraints: .78772E+01 - All-type function value: .87932E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 70 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .86864E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 1.21 % - Maximum violation of target distance: 0.983416 - Maximum violation of the constraints: .79589E+01 - All-type function value: .86864E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 86.863845254611221 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1114.3306171534425 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 71 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .21059E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 81.10 % - Maximum violation of target distance: 3.779834 - Maximum violation of the constraints: .11418E+02 - All-type function value: .21059E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 72 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12007E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 42.98 % - Maximum violation of target distance: 1.489634 - Maximum violation of the constraints: .10537E+02 - All-type function value: .12007E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 73 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11987E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.17 % - Maximum violation of target distance: 1.548658 - Maximum violation of the constraints: .10350E+02 - All-type function value: .11987E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 119.86617473426884 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 909.83939252165101 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 74 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .92238E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.86 % - Maximum violation of target distance: 1.611933 - Maximum violation of the constraints: .76848E+01 - All-type function value: .92238E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 75 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .72194E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 21.73 % - Maximum violation of target distance: 1.551030 - Maximum violation of the constraints: .42863E+01 - All-type function value: .72194E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 76 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .70478E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -95.33 % - Improvement from last loop: 2.38 % - Maximum violation of target distance: 1.788215 - Maximum violation of the constraints: .41179E+01 - All-type function value: .70478E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 70.477702667055809 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1482.1222965117397 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 77 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16082E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.15 % - Maximum violation of target distance: 3.031497 - Maximum violation of the constraints: .61795E+01 - All-type function value: .16082E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 78 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .72781E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 54.74 % - Maximum violation of target distance: 2.429307 - Maximum violation of the constraints: .49918E+01 - All-type function value: .72781E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 79 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .71318E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -97.66 % - Improvement from last loop: 2.01 % - Maximum violation of target distance: 2.295834 - Maximum violation of the constraints: .47448E+01 - All-type function value: .71318E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 71.318029466056345 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1373.9990856497061 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 80 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .21716E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.20 % - Maximum violation of target distance: 2.958884 - Maximum violation of the constraints: .74899E+01 - All-type function value: .21716E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 81 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19595E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 9.77 % - Maximum violation of target distance: 3.256610 - Maximum violation of the constraints: .93060E+01 - All-type function value: .19595E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 195.94548287140273 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1806.5244813058255 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 82 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .23008E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 87.26 % - Maximum violation of target distance: 3.171176 - Maximum violation of the constraints: .83936E+01 - All-type function value: .23008E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 83 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .92191E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 59.93 % - Maximum violation of target distance: 2.014157 - Maximum violation of the constraints: .60119E+01 - All-type function value: .92191E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 84 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .92112E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.09 % - Maximum violation of target distance: 2.005017 - Maximum violation of the constraints: .59675E+01 - All-type function value: .92112E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 92.111623320200351 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1589.0535386461127 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 85 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14229E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.05 % - Maximum violation of target distance: 2.200698 - Maximum violation of the constraints: .10008E+02 - All-type function value: .14229E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 86 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10280E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 27.75 % - Maximum violation of target distance: 1.816927 - Maximum violation of the constraints: .74471E+01 - All-type function value: .10280E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 87 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |************************************************* - - Function value from last GENCAN loop: f = .10278E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.02 % - Maximum violation of target distance: 1.829324 - Maximum violation of the constraints: .73971E+01 - All-type function value: .10278E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 102.78466070494524 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 884.27677139071500 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 88 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .71944E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.39 % - Improvement from last loop: 91.86 % - Maximum violation of target distance: 2.025417 - Maximum violation of the constraints: .51783E+01 - All-type function value: .71944E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 89 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .46608E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -29.17 % - Improvement from last loop: 35.22 % - Maximum violation of target distance: 1.453045 - Maximum violation of the constraints: .33023E+01 - All-type function value: .46608E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 90 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |****************************************** - - Function value from last GENCAN loop: f = .46607E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -29.17 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.455852 - Maximum violation of the constraints: .33004E+01 - All-type function value: .46607E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 46.606874396481892 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1138.2244534948197 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 91 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .84288E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 92.59 % - Maximum violation of target distance: 1.657848 - Maximum violation of the constraints: .44781E+01 - All-type function value: .84288E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 92 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .57976E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -60.68 % - Improvement from last loop: 31.22 % - Maximum violation of target distance: 0.988594 - Maximum violation of the constraints: .65700E+01 - All-type function value: .57976E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 93 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .55772E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -54.57 % - Improvement from last loop: 3.80 % - Maximum violation of target distance: 0.821387 - Maximum violation of the constraints: .75032E+01 - All-type function value: .55772E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 55.772268024130739 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1199.5855372333128 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 94 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18727E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.39 % - Maximum violation of target distance: 2.695525 - Maximum violation of the constraints: .85657E+01 - All-type function value: .18727E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 95 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .93749E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 49.94 % - Maximum violation of target distance: 2.507602 - Maximum violation of the constraints: .10023E+02 - All-type function value: .93749E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 96 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .84903E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 9.44 % - Maximum violation of target distance: 1.709452 - Maximum violation of the constraints: .10435E+02 - All-type function value: .84903E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 84.903464585859453 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1403.2729196887151 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 97 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .36284E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 74.14 % - Maximum violation of target distance: 3.878676 - Maximum violation of the constraints: .70053E+01 - All-type function value: .36284E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 98 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10032E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 72.35 % - Maximum violation of target distance: 2.963878 - Maximum violation of the constraints: .77055E+01 - All-type function value: .10032E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 99 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .46129E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -27.84 % - Improvement from last loop: 54.02 % - Maximum violation of target distance: 1.216778 - Maximum violation of the constraints: .51553E+01 - All-type function value: .46129E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 100 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .45371E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -25.74 % - Improvement from last loop: 1.64 % - Maximum violation of target distance: 1.361364 - Maximum violation of the constraints: .51321E+01 - All-type function value: .45371E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 45.370982108218065 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 403.46812728738831 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 101 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .44927E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -24.51 % - Improvement from last loop: 88.86 % - Maximum violation of target distance: 1.267865 - Maximum violation of the constraints: .43628E+01 - All-type function value: .44927E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 102 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************** - - Function value from last GENCAN loop: f = .44318E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -22.83 % - Improvement from last loop: 1.36 % - Maximum violation of target distance: 1.280780 - Maximum violation of the constraints: .44183E+01 - All-type function value: .44318E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 44.318167121827102 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 757.10735484422480 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 103 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .38888E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 48.64 % - Maximum violation of target distance: 3.754701 - Maximum violation of the constraints: .38055E+01 - All-type function value: .38888E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 104 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16704E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 57.05 % - Maximum violation of target distance: 3.513882 - Maximum violation of the constraints: .11123E+02 - All-type function value: .16704E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 105 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .91150E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 45.43 % - Maximum violation of target distance: 2.238075 - Maximum violation of the constraints: .77821E+01 - All-type function value: .91150E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 106 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .90763E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.42 % - Maximum violation of target distance: 2.212742 - Maximum violation of the constraints: .84784E+01 - All-type function value: .90763E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 90.763219318953773 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 587.21049902043569 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 107 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13778E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 76.54 % - Maximum violation of target distance: 2.479639 - Maximum violation of the constraints: .54399E+01 - All-type function value: .13778E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 108 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .87024E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 36.84 % - Maximum violation of target distance: 1.852052 - Maximum violation of the constraints: .62836E+01 - All-type function value: .87024E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 109 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .74756E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 14.10 % - Maximum violation of target distance: 1.645569 - Maximum violation of the constraints: .46070E+01 - All-type function value: .74756E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 110 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - - - Function value from last GENCAN loop: f = .74756E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.645568 - Maximum violation of the constraints: .46070E+01 - All-type function value: .74756E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 74.756455194495246 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 902.10041129543390 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 111 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .74661E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.72 % - Maximum violation of target distance: 1.527717 - Maximum violation of the constraints: .50229E+01 - All-type function value: .74661E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 112 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .60691E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -68.20 % - Improvement from last loop: 18.71 % - Maximum violation of target distance: 1.241442 - Maximum violation of the constraints: .58403E+01 - All-type function value: .60691E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 113 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .49747E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -37.87 % - Improvement from last loop: 18.03 % - Maximum violation of target distance: 0.817823 - Maximum violation of the constraints: .47301E+01 - All-type function value: .49747E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 114 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .45117E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -25.04 % - Improvement from last loop: 9.31 % - Maximum violation of target distance: 0.677738 - Maximum violation of the constraints: .50520E+01 - All-type function value: .45117E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 45.117017462563730 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1441.8804138348266 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 115 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13910E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 90.35 % - Maximum violation of target distance: 2.016318 - Maximum violation of the constraints: .81900E+01 - All-type function value: .13910E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 116 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .76561E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 44.96 % - Maximum violation of target distance: 1.103076 - Maximum violation of the constraints: .57999E+01 - All-type function value: .76561E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 117 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .50689E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -40.48 % - Improvement from last loop: 33.79 % - Maximum violation of target distance: 2.457036 - Maximum violation of the constraints: .41521E+01 - All-type function value: .50689E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 118 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .50685E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -40.47 % - Improvement from last loop: 0.01 % - Maximum violation of target distance: 2.472636 - Maximum violation of the constraints: .41587E+01 - All-type function value: .50685E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 50.685469024817380 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1459.3825830345331 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 119 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .76521E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 94.76 % - Maximum violation of target distance: 1.984047 - Maximum violation of the constraints: .47815E+01 - All-type function value: .76521E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 120 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .40899E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -13.35 % - Improvement from last loop: 46.55 % - Maximum violation of target distance: 1.056311 - Maximum violation of the constraints: .35388E+01 - All-type function value: .40899E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 121 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |************************************************* - - Function value from last GENCAN loop: f = .40899E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -13.35 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.056224 - Maximum violation of the constraints: .35391E+01 - All-type function value: .40899E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 40.898646872025481 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1341.9055315276212 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 122 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .25340E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 81.12 % - Maximum violation of target distance: 3.376243 - Maximum violation of the constraints: .58495E+01 - All-type function value: .25340E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 123 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .59978E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -66.23 % - Improvement from last loop: 76.33 % - Maximum violation of target distance: 1.847162 - Maximum violation of the constraints: .51118E+01 - All-type function value: .59978E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 124 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .59810E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -65.76 % - Improvement from last loop: 0.28 % - Maximum violation of target distance: 1.853146 - Maximum violation of the constraints: .50970E+01 - All-type function value: .59810E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 59.810007602181912 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1590.8730705004252 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 125 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .38613E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 75.73 % - Maximum violation of target distance: 3.787293 - Maximum violation of the constraints: .74262E+01 - All-type function value: .38613E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 126 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .32589E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 15.60 % - Maximum violation of target distance: 3.325015 - Maximum violation of the constraints: .62337E+01 - All-type function value: .32589E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 127 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .32331E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.79 % - Maximum violation of target distance: 3.395475 - Maximum violation of the constraints: .46929E+01 - All-type function value: .32331E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 323.31106433255860 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1125.6299766229940 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 128 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16524E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 85.32 % - Maximum violation of target distance: 3.350342 - Maximum violation of the constraints: .94816E+01 - All-type function value: .16524E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 129 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10153E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 38.56 % - Maximum violation of target distance: 2.196131 - Maximum violation of the constraints: .78492E+01 - All-type function value: .10153E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 130 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .68859E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -90.84 % - Improvement from last loop: 32.18 % - Maximum violation of target distance: 1.513417 - Maximum violation of the constraints: .52283E+01 - All-type function value: .68859E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 131 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .68722E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -90.46 % - Improvement from last loop: 0.20 % - Maximum violation of target distance: 1.476825 - Maximum violation of the constraints: .50286E+01 - All-type function value: .68722E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 68.721579047591078 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1120.5570700224735 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 132 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13362E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 88.08 % - Maximum violation of target distance: 2.302055 - Maximum violation of the constraints: .93040E+01 - All-type function value: .13362E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 133 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .77004E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 42.37 % - Maximum violation of target distance: 1.975009 - Maximum violation of the constraints: .77762E+01 - All-type function value: .77004E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 134 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .67438E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -86.90 % - Improvement from last loop: 12.42 % - Maximum violation of target distance: 2.193840 - Maximum violation of the constraints: .71805E+01 - All-type function value: .67438E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 135 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .63591E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -76.24 % - Improvement from last loop: 5.70 % - Maximum violation of target distance: 1.935975 - Maximum violation of the constraints: .61054E+01 - All-type function value: .63591E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 63.591238047308011 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1400.0955647385560 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 136 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19931E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 85.76 % - Maximum violation of target distance: 3.355897 - Maximum violation of the constraints: .83159E+01 - All-type function value: .19931E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 137 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .99672E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 49.99 % - Maximum violation of target distance: 2.746209 - Maximum violation of the constraints: .64353E+01 - All-type function value: .99672E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 138 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .93135E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 6.56 % - Maximum violation of target distance: 2.944658 - Maximum violation of the constraints: .63689E+01 - All-type function value: .93135E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 93.134667127230955 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1253.3285166087985 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 139 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10540E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.59 % - Maximum violation of target distance: 1.995692 - Maximum violation of the constraints: .77463E+01 - All-type function value: .10540E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 140 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53363E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -47.89 % - Improvement from last loop: 49.37 % - Maximum violation of target distance: 1.004583 - Maximum violation of the constraints: .57423E+01 - All-type function value: .53363E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 141 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .52101E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -44.40 % - Improvement from last loop: 2.36 % - Maximum violation of target distance: 0.940884 - Maximum violation of the constraints: .54420E+01 - All-type function value: .52101E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 52.101397238299619 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 907.40049439755614 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 142 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .58574E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -62.34 % - Improvement from last loop: 93.54 % - Maximum violation of target distance: 1.143395 - Maximum violation of the constraints: .52622E+01 - All-type function value: .58574E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 143 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .37182E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -3.05 % - Improvement from last loop: 36.52 % - Maximum violation of target distance: 1.712215 - Maximum violation of the constraints: .43062E+01 - All-type function value: .37182E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 144 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - - Function value from last GENCAN loop: f = .36464E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -1.06 % - Improvement from last loop: 1.93 % - Maximum violation of target distance: 1.851629 - Maximum violation of the constraints: .42632E+01 - All-type function value: .36464E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 36.463683800514055 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 908.34119293238984 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 145 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .49065E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -35.98 % - Improvement from last loop: 94.60 % - Maximum violation of target distance: 1.521876 - Maximum violation of the constraints: .41879E+01 - All-type function value: .49065E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 146 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .37509E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -3.95 % - Improvement from last loop: 23.55 % - Maximum violation of target distance: 0.594063 - Maximum violation of the constraints: .31764E+01 - All-type function value: .37509E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 147 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************** - - Function value from last GENCAN loop: f = .37509E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -3.95 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 0.595434 - Maximum violation of the constraints: .31749E+01 - All-type function value: .37509E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 37.508863454389513 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 736.79842105847160 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 148 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11525E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.36 % - Maximum violation of target distance: 1.693940 - Maximum violation of the constraints: .79588E+01 - All-type function value: .11525E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 149 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .95843E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 16.84 % - Maximum violation of target distance: 2.014321 - Maximum violation of the constraints: .72389E+01 - All-type function value: .95843E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 150 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |********************* - - Function value from last GENCAN loop: f = .95843E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 2.014354 - Maximum violation of the constraints: .72388E+01 - All-type function value: .95843E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 95.842718518065112 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1210.9110176749150 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 151 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14357E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 88.14 % - Maximum violation of target distance: 2.926823 - Maximum violation of the constraints: .51753E+01 - All-type function value: .14357E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 152 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .48960E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -35.69 % - Improvement from last loop: 65.90 % - Maximum violation of target distance: 1.015869 - Maximum violation of the constraints: .39211E+01 - All-type function value: .48960E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 153 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .43758E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -21.27 % - Improvement from last loop: 10.63 % - Maximum violation of target distance: 1.060540 - Maximum violation of the constraints: .34431E+01 - All-type function value: .43758E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 154 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - | - - Function value from last GENCAN loop: f = .43758E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -21.27 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.060541 - Maximum violation of the constraints: .34431E+01 - All-type function value: .43758E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 43.758372910846681 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1540.0832181974147 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 155 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13163E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.45 % - Maximum violation of target distance: 2.129927 - Maximum violation of the constraints: .10801E+02 - All-type function value: .13163E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 156 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .95221E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 27.66 % - Maximum violation of target distance: 2.241114 - Maximum violation of the constraints: .94958E+01 - All-type function value: .95221E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 157 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .54200E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -50.21 % - Improvement from last loop: 43.08 % - Maximum violation of target distance: 1.211819 - Maximum violation of the constraints: .41099E+01 - All-type function value: .54200E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 158 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .52400E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -45.22 % - Improvement from last loop: 3.32 % - Maximum violation of target distance: 1.075385 - Maximum violation of the constraints: .37954E+01 - All-type function value: .52400E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 52.399986696909110 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1664.4318785543865 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 159 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .20311E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 87.80 % - Maximum violation of target distance: 3.674829 - Maximum violation of the constraints: .10067E+02 - All-type function value: .20311E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 160 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .74108E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 63.51 % - Maximum violation of target distance: 1.689021 - Maximum violation of the constraints: .59348E+01 - All-type function value: .74108E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 161 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53886E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -49.34 % - Improvement from last loop: 27.29 % - Maximum violation of target distance: 1.196457 - Maximum violation of the constraints: .45417E+01 - All-type function value: .53886E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 162 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53860E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -49.27 % - Improvement from last loop: 0.05 % - Maximum violation of target distance: 1.205067 - Maximum violation of the constraints: .46214E+01 - All-type function value: .53860E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 53.860304230862553 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1445.7809585385044 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 163 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .41185E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 71.51 % - Maximum violation of target distance: 3.508655 - Maximum violation of the constraints: .67503E+01 - All-type function value: .41185E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 164 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .39660E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 3.70 % - Maximum violation of target distance: 3.489135 - Maximum violation of the constraints: .56813E+01 - All-type function value: .39660E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 396.60162038493741 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 740.31813689631542 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 165 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18417E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 75.12 % - Maximum violation of target distance: 3.466939 - Maximum violation of the constraints: .70987E+01 - All-type function value: .18417E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 166 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .69356E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -92.22 % - Improvement from last loop: 62.34 % - Maximum violation of target distance: 2.056157 - Maximum violation of the constraints: .65153E+01 - All-type function value: .69356E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 167 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .61530E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -70.53 % - Improvement from last loop: 11.28 % - Maximum violation of target distance: 1.598508 - Maximum violation of the constraints: .62243E+01 - All-type function value: .61530E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 168 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - - Function value from last GENCAN loop: f = .61530E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -70.53 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.599276 - Maximum violation of the constraints: .62262E+01 - All-type function value: .61530E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 61.530066081814340 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1666.8665009437220 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 169 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .26118E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.33 % - Maximum violation of target distance: 3.228917 - Maximum violation of the constraints: .90866E+01 - All-type function value: .26118E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 170 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .60420E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -67.45 % - Improvement from last loop: 76.87 % - Maximum violation of target distance: 2.233442 - Maximum violation of the constraints: .25349E+01 - All-type function value: .60420E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 171 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .55290E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -53.24 % - Improvement from last loop: 8.49 % - Maximum violation of target distance: 1.407047 - Maximum violation of the constraints: .26804E+01 - All-type function value: .55290E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 55.290371255890122 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1362.3668400626273 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 172 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19540E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 85.66 % - Maximum violation of target distance: 2.992786 - Maximum violation of the constraints: .74963E+01 - All-type function value: .19540E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 173 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .64739E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -79.42 % - Improvement from last loop: 66.87 % - Maximum violation of target distance: 0.882883 - Maximum violation of the constraints: .63434E+01 - All-type function value: .64739E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 174 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************** - - Function value from last GENCAN loop: f = .64605E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -79.05 % - Improvement from last loop: 0.21 % - Maximum violation of target distance: 0.899525 - Maximum violation of the constraints: .63435E+01 - All-type function value: .64605E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 64.604559898783762 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1583.0941630678640 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 175 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16623E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.50 % - Maximum violation of target distance: 2.669702 - Maximum violation of the constraints: .56815E+01 - All-type function value: .16623E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 176 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10642E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 35.98 % - Maximum violation of target distance: 1.899496 - Maximum violation of the constraints: .56217E+01 - All-type function value: .10642E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 177 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |************************************************* - - Function value from last GENCAN loop: f = .10642E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.899500 - Maximum violation of the constraints: .56217E+01 - All-type function value: .10642E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 106.41513293364173 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1784.2730012834290 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 178 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16704E+03 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 90.64 % - Maximum violation of target distance: 3.097140 - Maximum violation of the constraints: .60953E+01 - All-type function value: .16704E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 179 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .90902E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 45.58 % - Maximum violation of target distance: 2.047273 - Maximum violation of the constraints: .64112E+01 - All-type function value: .90902E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 180 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .76984E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 15.31 % - Maximum violation of target distance: 1.545250 - Maximum violation of the constraints: .52183E+01 - All-type function value: .76984E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 181 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************** - - Function value from last GENCAN loop: f = .76977E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.01 % - Maximum violation of target distance: 1.545781 - Maximum violation of the constraints: .51495E+01 - All-type function value: .76977E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 76.976761173097572 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1652.9218809455335 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 182 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .88282E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 94.66 % - Maximum violation of target distance: 1.581607 - Maximum violation of the constraints: .48088E+01 - All-type function value: .88282E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 183 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .34714E+02 - Best function value before: f = .36082E+02 - Improvement from best function value: 3.79 % - Improvement from last loop: 60.68 % - Maximum violation of target distance: 0.973650 - Maximum violation of the constraints: .24582E+01 - All-type function value: .34714E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 184 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .28014E+02 - Best function value before: f = .34714E+02 - Improvement from best function value: 19.30 % - Improvement from last loop: 19.30 % - Maximum violation of target distance: 0.894766 - Maximum violation of the constraints: .25259E+01 - All-type function value: .28014E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 185 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .28003E+02 - Best function value before: f = .28014E+02 - Improvement from best function value: 0.04 % - Improvement from last loop: 0.04 % - Maximum violation of target distance: 0.862742 - Maximum violation of the constraints: .24965E+01 - All-type function value: .28003E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 28.002952415315693 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 722.46623722050538 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 186 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .48971E+02 - Best function value before: f = .28003E+02 - Improvement from best function value: -74.88 % - Improvement from last loop: 93.22 % - Maximum violation of target distance: 1.861637 - Maximum violation of the constraints: .48961E+01 - All-type function value: .48971E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 187 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .43358E+02 - Best function value before: f = .28003E+02 - Improvement from best function value: -54.83 % - Improvement from last loop: 11.46 % - Maximum violation of target distance: 1.599212 - Maximum violation of the constraints: .56926E+01 - All-type function value: .43358E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 188 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .40221E+02 - Best function value before: f = .28003E+02 - Improvement from best function value: -43.63 % - Improvement from last loop: 7.23 % - Maximum violation of target distance: 1.477640 - Maximum violation of the constraints: .44892E+01 - All-type function value: .40221E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 40.220803530829116 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1170.1228275032886 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 189 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .37778E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 67.71 % - Maximum violation of target distance: 3.759353 - Maximum violation of the constraints: .74728E+01 - All-type function value: .37778E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 190 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10083E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 73.31 % - Maximum violation of target distance: 2.991321 - Maximum violation of the constraints: .54005E+01 - All-type function value: .10083E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 191 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .40645E+02 - Best function value before: f = .28003E+02 - Improvement from best function value: -45.15 % - Improvement from last loop: 59.69 % - Maximum violation of target distance: 0.797230 - Maximum violation of the constraints: .40665E+01 - All-type function value: .40645E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 192 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |************************************************* - - Function value from last GENCAN loop: f = .40645E+02 - Best function value before: f = .28003E+02 - Improvement from best function value: -45.15 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 0.797155 - Maximum violation of the constraints: .40667E+01 - All-type function value: .40645E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 40.645324542445437 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1773.6145215049974 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 193 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .24830E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 86.00 % - Maximum violation of target distance: 3.499757 - Maximum violation of the constraints: .75206E+01 - All-type function value: .24830E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 194 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .69724E+02 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 71.92 % - Maximum violation of target distance: 1.712459 - Maximum violation of the constraints: .40291E+01 - All-type function value: .69724E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 195 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .69444E+02 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.40 % - Maximum violation of target distance: 1.628338 - Maximum violation of the constraints: .42068E+01 - All-type function value: .69444E+02 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 69.443794537749582 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 2114.9920373411478 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 196 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .48742E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 76.95 % - Maximum violation of target distance: 3.796394 - Maximum violation of the constraints: .13121E+02 - All-type function value: .48742E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 197 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .21198E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 56.51 % - Maximum violation of target distance: 2.763018 - Maximum violation of the constraints: .96042E+01 - All-type function value: .21198E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 198 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13001E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 38.67 % - Maximum violation of target distance: 1.646040 - Maximum violation of the constraints: .57935E+01 - All-type function value: .13001E+03 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 199 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12591E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 3.16 % - Maximum violation of target distance: 1.589616 - Maximum violation of the constraints: .67944E+01 - All-type function value: .12591E+03 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 125.90682720514822 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1356.3730947956610 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 200 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19923E+03 - Best function value before: f = .28003E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 85.31 % - Maximum violation of target distance: 3.178665 - Maximum violation of the constraints: .13622E+02 - All-type function value: .19923E+03 - --------------------------------------------------------------------------------- - - Maximum number of GENCAN loops achieved. - -################################################################################ - - Packing all molecules together - -################################################################################ - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 0 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .44036E+02 - Best function value before: f = .19923E+03 - Improvement from best function value: 77.90 % - Improvement from last loop: 77.90 % - Maximum violation of target distance: 0.474890 - Maximum violation of the constraints: .75217E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 1 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .35516E+02 - Best function value before: f = .44036E+02 - Improvement from best function value: 19.35 % - Improvement from last loop: 19.35 % - Maximum violation of target distance: 0.000000 - Maximum violation of the constraints: .57078E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 2 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .30521E+02 - Best function value before: f = .35516E+02 - Improvement from best function value: 14.06 % - Improvement from last loop: 14.06 % - Maximum violation of target distance: 0.119710 - Maximum violation of the constraints: .46673E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 3 - Scaling radii by: 1.1000000000000001 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .30932E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -1.34 % - Improvement from last loop: -1.34 % - Maximum violation of target distance: 0.031300 - Maximum violation of the constraints: .45006E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 30.931787480349815 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1374.3545960575595 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 4 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11860E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.37 % - Maximum violation of target distance: 2.432731 - Maximum violation of the constraints: .60013E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 5 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .46012E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -50.75 % - Improvement from last loop: 61.20 % - Maximum violation of target distance: 1.208704 - Maximum violation of the constraints: .43539E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 6 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .43863E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -43.71 % - Improvement from last loop: 4.67 % - Maximum violation of target distance: 1.353426 - Maximum violation of the constraints: .43645E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 43.863388196902235 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1823.5593215209230 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 7 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .74381E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 95.92 % - Maximum violation of target distance: 2.723523 - Maximum violation of the constraints: .39012E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 8 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .40526E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -32.78 % - Improvement from last loop: 45.51 % - Maximum violation of target distance: 1.103769 - Maximum violation of the constraints: .31340E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 9 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .30670E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -0.49 % - Improvement from last loop: 24.32 % - Maximum violation of target distance: 0.913708 - Maximum violation of the constraints: .35672E+01 - --------------------------------------------------------------------------------- - - Current solution written to file: amor_model/packmol/packmol.pdb - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 10 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .30623E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -0.33 % - Improvement from last loop: 0.15 % - Maximum violation of target distance: 0.901576 - Maximum violation of the constraints: .35771E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 30.622957226390554 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 899.76280035539162 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 11 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11049E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 87.72 % - Maximum violation of target distance: 2.549671 - Maximum violation of the constraints: .78275E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 12 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .72287E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 34.57 % - Maximum violation of target distance: 1.734158 - Maximum violation of the constraints: .42661E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 13 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .72287E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.730729 - Maximum violation of the constraints: .42660E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 72.286588397080294 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1062.2752276455853 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 14 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10799E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.83 % - Maximum violation of target distance: 1.928117 - Maximum violation of the constraints: .66601E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 15 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .57071E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -86.99 % - Improvement from last loop: 47.15 % - Maximum violation of target distance: 1.401158 - Maximum violation of the constraints: .54824E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 16 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |********************* - - Function value from last GENCAN loop: f = .57071E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -86.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.401155 - Maximum violation of the constraints: .54824E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 57.071455723308759 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1515.6401771557537 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 17 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .99926E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 93.41 % - Maximum violation of target distance: 2.143976 - Maximum violation of the constraints: .77332E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 18 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .86151E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 13.78 % - Maximum violation of target distance: 1.297010 - Maximum violation of the constraints: .77449E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 19 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - | - - Function value from last GENCAN loop: f = .86151E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.296981 - Maximum violation of the constraints: .77449E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 86.151207817273132 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1660.4141783638011 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 20 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .24675E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 85.14 % - Maximum violation of target distance: 3.240176 - Maximum violation of the constraints: .58546E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 21 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13381E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 45.77 % - Maximum violation of target distance: 2.307387 - Maximum violation of the constraints: .77265E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 22 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13376E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.03 % - Maximum violation of target distance: 2.283333 - Maximum violation of the constraints: .77852E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 133.76393071035881 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 798.73054454452063 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 23 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .26760E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 66.50 % - Maximum violation of target distance: 3.652308 - Maximum violation of the constraints: .47994E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 24 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .25596E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 4.35 % - Maximum violation of target distance: 3.611885 - Maximum violation of the constraints: .50574E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 255.96127027962748 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 2136.1598558751953 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 25 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .41516E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.57 % - Maximum violation of target distance: 3.647238 - Maximum violation of the constraints: .13388E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 26 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18791E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 54.74 % - Maximum violation of target distance: 3.071673 - Maximum violation of the constraints: .74570E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 27 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .84789E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 54.88 % - Maximum violation of target distance: 1.865167 - Maximum violation of the constraints: .43727E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 28 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .81514E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 3.86 % - Maximum violation of target distance: 1.840925 - Maximum violation of the constraints: .50164E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 81.513746290161038 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 725.77077621685783 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 29 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .88623E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 87.79 % - Maximum violation of target distance: 1.840981 - Maximum violation of the constraints: .49369E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 30 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .64984E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 26.67 % - Maximum violation of target distance: 2.392191 - Maximum violation of the constraints: .61771E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 31 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |****************************************** - - Function value from last GENCAN loop: f = .64984E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 2.392194 - Maximum violation of the constraints: .61771E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 64.983732071080709 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1124.7970752518534 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 32 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .28975E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 74.24 % - Maximum violation of target distance: 3.605447 - Maximum violation of the constraints: .88275E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 33 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13807E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 52.35 % - Maximum violation of target distance: 2.413160 - Maximum violation of the constraints: .10574E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 34 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10190E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 26.20 % - Maximum violation of target distance: 1.457732 - Maximum violation of the constraints: .78164E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 35 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .66534E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 34.71 % - Maximum violation of target distance: 0.948156 - Maximum violation of the constraints: .68006E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 36 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .57497E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -88.38 % - Improvement from last loop: 13.58 % - Maximum violation of target distance: 0.983720 - Maximum violation of the constraints: .61693E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 37 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - - - Function value from last GENCAN loop: f = .57497E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -88.38 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 0.983730 - Maximum violation of the constraints: .61693E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 57.496840659978552 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 803.54647556320799 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 38 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .62946E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 92.17 % - Maximum violation of target distance: 1.278779 - Maximum violation of the constraints: .93235E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 39 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .54163E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -77.46 % - Improvement from last loop: 13.95 % - Maximum violation of target distance: 1.687126 - Maximum violation of the constraints: .75551E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 40 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************** - - Function value from last GENCAN loop: f = .54163E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -77.46 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.687255 - Maximum violation of the constraints: .75550E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 54.163265346639136 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1359.3299899501790 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 41 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .20464E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 84.95 % - Maximum violation of target distance: 3.204230 - Maximum violation of the constraints: .11270E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 42 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .74795E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 63.45 % - Maximum violation of target distance: 1.901758 - Maximum violation of the constraints: .53522E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 43 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .41407E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -35.67 % - Improvement from last loop: 44.64 % - Maximum violation of target distance: 1.460627 - Maximum violation of the constraints: .33805E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 44 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .34027E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -11.49 % - Improvement from last loop: 17.82 % - Maximum violation of target distance: 1.379205 - Maximum violation of the constraints: .25969E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 45 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .33550E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -9.92 % - Improvement from last loop: 1.40 % - Maximum violation of target distance: 1.320809 - Maximum violation of the constraints: .26474E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 33.549501631156424 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1649.6933315294054 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 46 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .22695E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 86.24 % - Maximum violation of target distance: 3.984949 - Maximum violation of the constraints: .41979E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 47 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .41567E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -36.19 % - Improvement from last loop: 81.68 % - Maximum violation of target distance: 1.267954 - Maximum violation of the constraints: .26714E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 48 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .39860E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -30.60 % - Improvement from last loop: 4.11 % - Maximum violation of target distance: 1.238237 - Maximum violation of the constraints: .26838E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 39.860069245146846 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1470.6408676679637 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 49 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11316E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 92.31 % - Maximum violation of target distance: 1.711140 - Maximum violation of the constraints: .89031E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 50 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .73010E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 35.48 % - Maximum violation of target distance: 1.736852 - Maximum violation of the constraints: .63644E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 51 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .51761E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -69.59 % - Improvement from last loop: 29.10 % - Maximum violation of target distance: 1.341545 - Maximum violation of the constraints: .56347E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 52 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .48970E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -60.44 % - Improvement from last loop: 5.39 % - Maximum violation of target distance: 0.840931 - Maximum violation of the constraints: .49066E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 48.969581197368676 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1066.8861849148620 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 53 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .44618E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 58.18 % - Maximum violation of target distance: 3.869155 - Maximum violation of the constraints: .45897E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 54 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .97212E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 78.21 % - Maximum violation of target distance: 1.661641 - Maximum violation of the constraints: .68322E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 55 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .96154E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 1.09 % - Maximum violation of target distance: 1.613805 - Maximum violation of the constraints: .71593E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 96.154280096343626 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1387.8381531151383 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 56 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14745E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.38 % - Maximum violation of target distance: 2.935220 - Maximum violation of the constraints: .81708E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 57 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .97777E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 33.69 % - Maximum violation of target distance: 1.772261 - Maximum violation of the constraints: .45640E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 58 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .93959E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 3.90 % - Maximum violation of target distance: 1.749548 - Maximum violation of the constraints: .40119E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 93.959056037470830 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1932.2335650480097 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 59 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15831E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.81 % - Maximum violation of target distance: 3.043633 - Maximum violation of the constraints: .92107E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 60 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .97527E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 38.40 % - Maximum violation of target distance: 1.306306 - Maximum violation of the constraints: .77490E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 61 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .97464E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.06 % - Maximum violation of target distance: 1.342094 - Maximum violation of the constraints: .77193E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 97.463987605464823 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1221.8969928382110 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 62 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .81483E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 93.33 % - Maximum violation of target distance: 1.277603 - Maximum violation of the constraints: .52401E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 63 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .74575E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 8.48 % - Maximum violation of target distance: 0.981066 - Maximum violation of the constraints: .56352E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 74.575258401424364 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1649.5741983282323 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 64 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .34019E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 79.38 % - Maximum violation of target distance: 3.724930 - Maximum violation of the constraints: .84820E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 65 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10881E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 68.02 % - Maximum violation of target distance: 2.132875 - Maximum violation of the constraints: .77579E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 66 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .98094E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 9.85 % - Maximum violation of target distance: 2.029620 - Maximum violation of the constraints: .88163E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 98.093731295640225 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1186.8872384382380 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 67 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .35417E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 70.16 % - Maximum violation of target distance: 3.794463 - Maximum violation of the constraints: .91346E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 68 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .67382E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.97 % - Maximum violation of target distance: 0.999140 - Maximum violation of the constraints: .99397E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 69 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .66451E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 1.38 % - Maximum violation of target distance: 1.094851 - Maximum violation of the constraints: .96242E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 66.450955386728651 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1210.1376282354800 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 70 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12720E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.49 % - Maximum violation of target distance: 1.771576 - Maximum violation of the constraints: .75852E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 71 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .81078E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 36.26 % - Maximum violation of target distance: 1.701628 - Maximum violation of the constraints: .69723E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 72 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .81063E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.02 % - Maximum violation of target distance: 1.696537 - Maximum violation of the constraints: .69170E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 81.063481345806991 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1463.4247846174492 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 73 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .50830E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 65.27 % - Maximum violation of target distance: 3.911088 - Maximum violation of the constraints: .18688E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 74 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18845E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 62.93 % - Maximum violation of target distance: 2.688737 - Maximum violation of the constraints: .10125E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 75 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .94232E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 50.00 % - Maximum violation of target distance: 1.725287 - Maximum violation of the constraints: .72992E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 76 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .89293E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 5.24 % - Maximum violation of target distance: 1.779526 - Maximum violation of the constraints: .69451E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 89.292853276583728 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1709.0156115984983 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 77 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .21764E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 87.26 % - Maximum violation of target distance: 3.204249 - Maximum violation of the constraints: .79990E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 78 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .93894E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 56.86 % - Maximum violation of target distance: 2.219675 - Maximum violation of the constraints: .96156E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 79 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .90582E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 3.53 % - Maximum violation of target distance: 1.958346 - Maximum violation of the constraints: .97749E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 90.581635177993718 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1406.5545025045378 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 80 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .26809E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.94 % - Maximum violation of target distance: 3.262147 - Maximum violation of the constraints: .13797E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 81 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13796E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 48.54 % - Maximum violation of target distance: 2.067709 - Maximum violation of the constraints: .10741E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 82 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .46093E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -51.02 % - Improvement from last loop: 66.59 % - Maximum violation of target distance: 1.414984 - Maximum violation of the constraints: .39746E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 83 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .38868E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -27.35 % - Improvement from last loop: 15.67 % - Maximum violation of target distance: 0.842164 - Maximum violation of the constraints: .48493E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 84 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .38809E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -27.15 % - Improvement from last loop: 0.15 % - Maximum violation of target distance: 0.829750 - Maximum violation of the constraints: .48330E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 38.809390986499388 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1715.1124871955790 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 85 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .65130E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 62.03 % - Maximum violation of target distance: 3.640885 - Maximum violation of the constraints: .11369E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 86 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .51413E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 21.06 % - Maximum violation of target distance: 3.881992 - Maximum violation of the constraints: .68797E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 87 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .50664E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 1.46 % - Maximum violation of target distance: 3.869883 - Maximum violation of the constraints: .52681E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 506.63813770504328 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 2068.5188187255535 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 88 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13202E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 93.62 % - Maximum violation of target distance: 2.619165 - Maximum violation of the constraints: .86744E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 89 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10412E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 21.13 % - Maximum violation of target distance: 2.103392 - Maximum violation of the constraints: .83209E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 90 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10412E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 2.100492 - Maximum violation of the constraints: .82913E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 104.12151834978694 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 801.75376355551361 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 91 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53946E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -76.75 % - Improvement from last loop: 93.27 % - Maximum violation of target distance: 1.559223 - Maximum violation of the constraints: .34854E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 92 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .50017E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -63.88 % - Improvement from last loop: 7.28 % - Maximum violation of target distance: 1.289517 - Maximum violation of the constraints: .44278E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 50.017486366780567 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1126.4846228369850 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 93 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10638E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 90.56 % - Maximum violation of target distance: 2.826616 - Maximum violation of the constraints: .62014E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 94 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .41025E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -34.41 % - Improvement from last loop: 61.43 % - Maximum violation of target distance: 0.769585 - Maximum violation of the constraints: .47324E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 95 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .32217E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -5.56 % - Improvement from last loop: 21.47 % - Maximum violation of target distance: 1.159912 - Maximum violation of the constraints: .33379E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 96 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |************************************************* - - Function value from last GENCAN loop: f = .32217E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -5.56 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.159452 - Maximum violation of the constraints: .33388E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 32.217004588233998 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1351.4879427400676 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 97 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12062E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.07 % - Maximum violation of target distance: 2.879179 - Maximum violation of the constraints: .55635E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 98 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .69813E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 42.12 % - Maximum violation of target distance: 1.902894 - Maximum violation of the constraints: .48125E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 99 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .52876E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -73.24 % - Improvement from last loop: 24.26 % - Maximum violation of target distance: 1.041059 - Maximum violation of the constraints: .36867E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 100 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |*********************************** - - Function value from last GENCAN loop: f = .52876E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -73.24 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.041051 - Maximum violation of the constraints: .36867E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 52.876020699219339 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 744.25205265264128 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 101 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .55616E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -82.22 % - Improvement from last loop: 92.53 % - Maximum violation of target distance: 1.076522 - Maximum violation of the constraints: .42813E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 102 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .51811E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -69.75 % - Improvement from last loop: 6.84 % - Maximum violation of target distance: 1.445589 - Maximum violation of the constraints: .35794E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 51.811444694260771 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1116.3990474941259 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 103 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .25108E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 77.51 % - Maximum violation of target distance: 3.332532 - Maximum violation of the constraints: .55426E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 104 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .74761E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 70.22 % - Maximum violation of target distance: 2.004488 - Maximum violation of the constraints: .65905E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 105 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .64407E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 13.85 % - Maximum violation of target distance: 1.136358 - Maximum violation of the constraints: .72393E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 106 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |*********************************** - - Function value from last GENCAN loop: f = .64407E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.136802 - Maximum violation of the constraints: .72398E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 64.407313962948621 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1261.1263468885043 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 107 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16569E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 86.86 % - Maximum violation of target distance: 3.229493 - Maximum violation of the constraints: .95557E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 108 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .65546E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 60.44 % - Maximum violation of target distance: 2.036568 - Maximum violation of the constraints: .79509E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 109 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .64071E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 2.25 % - Maximum violation of target distance: 2.074383 - Maximum violation of the constraints: .78028E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 64.071297834000291 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1935.6207726010534 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 110 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .17250E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.09 % - Maximum violation of target distance: 2.835779 - Maximum violation of the constraints: .10253E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 111 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .68256E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 60.43 % - Maximum violation of target distance: 1.757706 - Maximum violation of the constraints: .43138E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 112 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .67897E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.53 % - Maximum violation of target distance: 1.787893 - Maximum violation of the constraints: .44533E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 67.896638855828712 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1536.9160460129231 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 113 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .17880E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 88.37 % - Maximum violation of target distance: 2.026348 - Maximum violation of the constraints: .81007E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 114 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .70287E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 60.69 % - Maximum violation of target distance: 1.598692 - Maximum violation of the constraints: .45302E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 115 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .39682E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -30.01 % - Improvement from last loop: 43.54 % - Maximum violation of target distance: 0.822030 - Maximum violation of the constraints: .24873E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 116 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .38864E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -27.34 % - Improvement from last loop: 2.06 % - Maximum violation of target distance: 0.890248 - Maximum violation of the constraints: .26252E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 38.864491525763796 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1155.7347306203321 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 117 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .23087E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.02 % - Maximum violation of target distance: 3.688533 - Maximum violation of the constraints: .70625E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 118 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19362E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 16.14 % - Maximum violation of target distance: 3.675744 - Maximum violation of the constraints: .27528E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 119 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19231E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.67 % - Maximum violation of target distance: 3.663173 - Maximum violation of the constraints: .30648E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 192.31153347638730 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1135.5382475060328 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 120 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12356E+03 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.12 % - Maximum violation of target distance: 2.913180 - Maximum violation of the constraints: .76718E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 121 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .58580E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -91.93 % - Improvement from last loop: 52.59 % - Maximum violation of target distance: 1.362187 - Maximum violation of the constraints: .56017E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 122 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .58569E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -91.89 % - Improvement from last loop: 0.02 % - Maximum violation of target distance: 1.352980 - Maximum violation of the constraints: .55516E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 58.568619871917988 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1229.9104480901071 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 123 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .97836E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 92.05 % - Maximum violation of target distance: 2.377282 - Maximum violation of the constraints: .50846E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 124 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18821E+02 - Best function value before: f = .30521E+02 - Improvement from best function value: 38.34 % - Improvement from last loop: 80.76 % - Maximum violation of target distance: 0.709135 - Maximum violation of the constraints: .16399E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 125 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18701E+02 - Best function value before: f = .18821E+02 - Improvement from best function value: 0.64 % - Improvement from last loop: 0.64 % - Maximum violation of target distance: 0.673382 - Maximum violation of the constraints: .17616E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 18.700995735047158 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1116.2052350565621 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 126 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .71371E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 93.61 % - Maximum violation of target distance: 1.666045 - Maximum violation of the constraints: .33534E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 127 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .50665E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 29.01 % - Maximum violation of target distance: 1.257226 - Maximum violation of the constraints: .35107E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 128 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .50575E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.18 % - Maximum violation of target distance: 1.225617 - Maximum violation of the constraints: .33832E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 50.574840432953224 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1487.2455999869144 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 129 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .90015E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 93.95 % - Maximum violation of target distance: 2.832401 - Maximum violation of the constraints: .52156E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 130 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .63291E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 29.69 % - Maximum violation of target distance: 1.591818 - Maximum violation of the constraints: .37138E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 131 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |****************************************** - - Function value from last GENCAN loop: f = .63291E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.591883 - Maximum violation of the constraints: .37141E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 63.291138524140599 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 2003.7976445663815 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 132 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .48814E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 75.64 % - Maximum violation of target distance: 3.675207 - Maximum violation of the constraints: .10523E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 133 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .26330E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 46.06 % - Maximum violation of target distance: 3.719879 - Maximum violation of the constraints: .55842E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 134 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .22961E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 12.79 % - Maximum violation of target distance: 3.611653 - Maximum violation of the constraints: .36879E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 135 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .22894E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.29 % - Maximum violation of target distance: 3.608037 - Maximum violation of the constraints: .39648E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 228.94404292610508 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1018.7439906429502 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 136 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .19005E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 81.34 % - Maximum violation of target distance: 3.250793 - Maximum violation of the constraints: .11816E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 137 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .51955E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 72.66 % - Maximum violation of target distance: 1.497889 - Maximum violation of the constraints: .61328E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 138 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .41911E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 19.33 % - Maximum violation of target distance: 1.270460 - Maximum violation of the constraints: .52666E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 139 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .41591E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.76 % - Maximum violation of target distance: 1.310936 - Maximum violation of the constraints: .50825E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 41.590622803974050 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1493.0505184114693 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 140 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .28452E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.94 % - Maximum violation of target distance: 3.775911 - Maximum violation of the constraints: .95208E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 141 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12234E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 57.00 % - Maximum violation of target distance: 2.423911 - Maximum violation of the constraints: .91598E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 142 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12216E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.14 % - Maximum violation of target distance: 2.441946 - Maximum violation of the constraints: .91189E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 122.16071777023149 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1280.4839591204359 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 143 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14774E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 88.46 % - Maximum violation of target distance: 2.404374 - Maximum violation of the constraints: .86443E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 144 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53801E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 63.58 % - Maximum violation of target distance: 1.149702 - Maximum violation of the constraints: .58345E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 145 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .48032E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 10.72 % - Maximum violation of target distance: 1.127819 - Maximum violation of the constraints: .59939E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 146 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .47819E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.44 % - Maximum violation of target distance: 1.058205 - Maximum violation of the constraints: .61645E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 47.818881478564762 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 648.75069052381696 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 147 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .80671E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 87.57 % - Maximum violation of target distance: 1.800032 - Maximum violation of the constraints: .34170E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 148 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .64121E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 20.52 % - Maximum violation of target distance: 2.062870 - Maximum violation of the constraints: .43238E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 149 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - | - - Function value from last GENCAN loop: f = .64121E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 2.062864 - Maximum violation of the constraints: .43238E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 64.120696423951898 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1686.4024140451636 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 150 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13969E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 91.72 % - Maximum violation of target distance: 2.443404 - Maximum violation of the constraints: .82551E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 151 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .77396E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 44.59 % - Maximum violation of target distance: 1.555223 - Maximum violation of the constraints: .63103E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 152 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |**************************** - - Function value from last GENCAN loop: f = .77396E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.557574 - Maximum violation of the constraints: .63098E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 77.395703604016759 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 992.84703762539630 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 153 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18890E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.97 % - Maximum violation of target distance: 3.288298 - Maximum violation of the constraints: .60358E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 154 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13956E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 26.12 % - Maximum violation of target distance: 3.409236 - Maximum violation of the constraints: .44487E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 155 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13837E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.86 % - Maximum violation of target distance: 3.379210 - Maximum violation of the constraints: .41242E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 138.36989228278944 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 910.91686516120819 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 156 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .18186E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.04 % - Maximum violation of target distance: 3.281237 - Maximum violation of the constraints: .62989E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 157 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15713E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 13.60 % - Maximum violation of target distance: 3.126653 - Maximum violation of the constraints: .71556E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 158 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15713E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 3.126735 - Maximum violation of the constraints: .71559E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 157.12598121411509 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1416.7416789072299 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 159 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .53252E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 62.41 % - Maximum violation of target distance: 3.766113 - Maximum violation of the constraints: .11811E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 160 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15983E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 69.98 % - Maximum violation of target distance: 2.819226 - Maximum violation of the constraints: .50950E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 161 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11676E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 26.95 % - Maximum violation of target distance: 2.547515 - Maximum violation of the constraints: .37646E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 162 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11608E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.59 % - Maximum violation of target distance: 2.624616 - Maximum violation of the constraints: .35931E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 116.07761784203048 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1415.4416669196016 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 163 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .38913E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 72.51 % - Maximum violation of target distance: 3.509195 - Maximum violation of the constraints: .12714E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 164 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11916E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 69.38 % - Maximum violation of target distance: 2.638899 - Maximum violation of the constraints: .91402E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 165 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11338E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 4.85 % - Maximum violation of target distance: 2.464241 - Maximum violation of the constraints: .88247E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 113.38339245542484 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1447.1999191157440 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 166 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15657E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.18 % - Maximum violation of target distance: 1.899294 - Maximum violation of the constraints: .10464E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 167 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .88762E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 43.31 % - Maximum violation of target distance: 1.693609 - Maximum violation of the constraints: .66695E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 168 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .61815E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 30.36 % - Maximum violation of target distance: 1.669576 - Maximum violation of the constraints: .59813E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 169 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .46321E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 25.07 % - Maximum violation of target distance: 1.709118 - Maximum violation of the constraints: .36724E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 170 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .43755E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 5.54 % - Maximum violation of target distance: 1.751485 - Maximum violation of the constraints: .32772E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 43.754502126904747 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1766.9862039885552 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 171 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .23574E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 86.66 % - Maximum violation of target distance: 2.818061 - Maximum violation of the constraints: .87454E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 172 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .98134E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 58.37 % - Maximum violation of target distance: 1.892624 - Maximum violation of the constraints: .69768E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 173 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - | - - Function value from last GENCAN loop: f = .98134E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 1.892865 - Maximum violation of the constraints: .69765E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 98.134325513872540 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1393.1857859723973 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 174 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .25629E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 81.60 % - Maximum violation of target distance: 3.232680 - Maximum violation of the constraints: .76623E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 175 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14447E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 43.63 % - Maximum violation of target distance: 2.422817 - Maximum violation of the constraints: .64776E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 176 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .13831E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 4.26 % - Maximum violation of target distance: 2.806934 - Maximum violation of the constraints: .68906E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 138.30900579758676 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1629.8266797007384 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 177 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .32273E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 80.20 % - Maximum violation of target distance: 3.703729 - Maximum violation of the constraints: .12933E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 178 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10962E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 66.03 % - Maximum violation of target distance: 2.862314 - Maximum violation of the constraints: .81820E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 179 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .77353E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 29.44 % - Maximum violation of target distance: 1.591535 - Maximum violation of the constraints: .66811E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 180 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - - Function value from last GENCAN loop: f = .77252E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.13 % - Maximum violation of target distance: 1.544079 - Maximum violation of the constraints: .66556E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 77.252066571492065 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1828.8416904208216 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 181 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .46905E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 74.35 % - Maximum violation of target distance: 3.790267 - Maximum violation of the constraints: .89886E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 182 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .15502E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 66.95 % - Maximum violation of target distance: 2.278400 - Maximum violation of the constraints: .69880E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 183 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .96187E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 37.95 % - Maximum violation of target distance: 1.740476 - Maximum violation of the constraints: .10004E+02 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 184 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .93744E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 2.54 % - Maximum violation of target distance: 1.296984 - Maximum violation of the constraints: .97234E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 93.744257976029516 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1548.6437327991421 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 185 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .43707E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 71.78 % - Maximum violation of target distance: 3.956897 - Maximum violation of the constraints: .55011E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 186 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .42673E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 2.37 % - Maximum violation of target distance: 3.956109 - Maximum violation of the constraints: .62141E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 426.72623146971318 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1445.1082321848942 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 187 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16160E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 88.82 % - Maximum violation of target distance: 2.545338 - Maximum violation of the constraints: .84428E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 188 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12378E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 23.40 % - Maximum violation of target distance: 2.032190 - Maximum violation of the constraints: .91774E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 189 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .12378E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 2.053446 - Maximum violation of the constraints: .91577E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 123.77990507981202 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1657.4279610365249 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 190 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .16007E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 90.34 % - Maximum violation of target distance: 2.587761 - Maximum violation of the constraints: .77674E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 191 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .11047E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 30.99 % - Maximum violation of target distance: 2.326501 - Maximum violation of the constraints: .72368E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 192 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10251E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 7.20 % - Maximum violation of target distance: 2.428915 - Maximum violation of the constraints: .61713E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 102.51101322512898 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1481.0057501728363 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 193 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .14857E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 89.97 % - Maximum violation of target distance: 2.993146 - Maximum violation of the constraints: .67029E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 194 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10628E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 28.47 % - Maximum violation of target distance: 1.420529 - Maximum violation of the constraints: .73178E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 195 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .10268E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 3.38 % - Maximum violation of target distance: 2.172686 - Maximum violation of the constraints: .72198E+01 - --------------------------------------------------------------------------------- - - Moving worst molecules ... - Function value before moving molecules: 102.68007947768405 - Type 1 molecules with non-zero contributions: 100.00% - Moving 1 molecules of type 1 - New positions will be based on good molecules (movebadrandom is not set) - Moving:|0 100%| - |******************************************************************| - Function value after moving molecules: 1224.3424004714639 - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 196 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .25409E+03 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 79.25 % - Maximum violation of target distance: 3.648096 - Maximum violation of the constraints: .94095E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 197 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .73014E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 71.26 % - Maximum violation of target distance: 1.945364 - Maximum violation of the constraints: .80989E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 198 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .44861E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 38.56 % - Maximum violation of target distance: 1.002456 - Maximum violation of the constraints: .38610E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 199 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - Function value from last GENCAN loop: f = .39314E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 12.37 % - Maximum violation of target distance: 0.845740 - Maximum violation of the constraints: .38896E+01 - --------------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - - Starting GENCAN loop: 200 - Scaling radii by: 1.0000000000000000 - - Packing:|0 100%| - |******************************************************************| - |******************************************************************| - - - Function value from last GENCAN loop: f = .39313E+02 - Best function value before: f = .18701E+02 - Improvement from best function value: -99.99 % - Improvement from last loop: 0.00 % - Maximum violation of target distance: 0.847227 - Maximum violation of the constraints: .38908E+01 - --------------------------------------------------------------------------------- - - STOP: Maximum number of GENCAN loops achieved. - --------------------------------------------------------------------------------- - - Packmol was not able to find a solution to your - packing problem with the desired distance tolerance. - - First of all, be sure if the molecules fit in the - regions specified and if the constraints were set - correctly. - - Secondly, try simply running it again with a different - seed for the random number generator of the initial - point. This is done by adding the keyword seed to the - input file, as in: - - seed 192911 - - The best configuration found has a function value of - f = 0.3066994E+02 - - IMPORTANT: - If the number of molecules and the restraints are - correct, it is still very likely that the current point - fits your needs if your purpose is to run a MD - simulation. - Therefore, we recommend to minimize the energy of the - solution found, equilibrate it and run with it as well. - - --------------------------------------------------------------------------------- - - The solution with the best function value was - written to the output file: amor_model/packmol/packmol.pdb --------------------------------------------------------------------------------- - Forcing the solution to fit the constraints... - --------------------------------------------------------------------------------- - The forced point was writen to the - output file: amor_model/packmol/packmol.pdb_FORCED - - If you want that the packing procedure continues - for a longer time, add the following keyword - to the input file: - - nloop [integer] (ex: nloop 200) - - The default nloop value is 50 for each molecule. - -################################################################################ - ENDED WITHOUT PERFECT PACKING: - The output file: - - amor_model/packmol/packmol.pdb - - contains the best solution found. - - Very likely, if the input data was correct, - it is a reasonable starting configuration. - Check commentaries above for more details. -################################################################################ - Running time: 17.7266293 seconds. - --------------------------------------------------------------------------------- - - diff --git a/test/AmorphousBuilder2/amor_model/packmol/packmol.pdb b/test/AmorphousBuilder2/amor_model/packmol/packmol.pdb deleted file mode 100644 index 504796f..0000000 --- a/test/AmorphousBuilder2/amor_model/packmol/packmol.pdb +++ /dev/null @@ -1,1110 +0,0 @@ -HEADER -TITLE Built with Packmol -REMARK Packmol generated pdb file -REMARK Home-Page: http://m3g.iqm.unicamp.br/packmol -REMARK -HETATM 1 C UNL A 1 12.042 2.406 18.067 1.00 0.00 C -HETATM 2 CL UNL A 1 13.726 2.913 18.356 1.00 0.00 Cl -HETATM 3 CL UNL A 1 11.293 2.044 19.644 1.00 0.00 Cl -HETATM 4 CL UNL A 1 12.083 0.918 17.081 1.00 0.00 Cl -HETATM 5 C UNL A 1 11.297 3.540 17.344 1.00 0.00 C -HETATM 6 C UNL A 1 9.819 3.216 17.021 1.00 0.00 C -HETATM 7 C UNL A 1 9.154 4.325 16.191 1.00 0.00 C -HETATM 8 C UNL A 1 8.930 5.637 16.964 1.00 0.00 C -HETATM 9 C UNL A 1 8.497 6.744 15.991 1.00 0.00 C -HETATM 10 C UNL A 1 8.174 8.092 16.663 1.00 0.00 C -HETATM 11 H UNL A 1 11.358 4.446 17.979 1.00 0.00 H -HETATM 12 H UNL A 1 11.832 3.748 16.390 1.00 0.00 H -HETATM 13 H UNL A 1 9.795 2.295 16.401 1.00 0.00 H -HETATM 14 H UNL A 1 9.233 3.030 17.946 1.00 0.00 H -HETATM 15 H UNL A 1 9.792 4.503 15.301 1.00 0.00 H -HETATM 16 H UNL A 1 8.164 3.970 15.830 1.00 0.00 H -HETATM 17 H UNL A 1 8.166 5.476 17.755 1.00 0.00 H -HETATM 18 H UNL A 1 9.865 5.950 17.453 1.00 0.00 H -HETATM 19 H UNL A 1 7.581 6.417 15.453 1.00 0.00 H -HETATM 20 H UNL A 1 9.277 6.866 15.229 1.00 0.00 H -HETATM 21 H UNL A 1 7.862 8.833 15.895 1.00 0.00 H -HETATM 22 H UNL A 1 7.275 7.896 17.286 1.00 0.00 H -HETATM 23 C UNL A 1 9.188 8.737 17.636 1.00 0.00 C -HETATM 24 C UNL A 1 10.663 8.353 17.615 1.00 0.00 C -HETATM 25 C UNL A 1 11.536 9.010 16.559 1.00 0.00 C -HETATM 26 C UNL A 1 10.215 9.651 16.938 1.00 0.00 C -HETATM 27 H UNL A 1 8.718 9.472 18.329 1.00 0.00 H -HETATM 28 H UNL A 1 11.051 8.597 18.630 1.00 0.00 H -HETATM 29 H UNL A 1 12.504 9.222 17.064 1.00 0.00 H -HETATM 30 H UNL A 1 10.485 10.505 17.601 1.00 0.00 H -HETATM 31 C UNL A 1 11.614 8.318 15.196 1.00 0.00 C -HETATM 32 C UNL A 1 12.219 6.904 15.326 1.00 0.00 C -HETATM 33 C UNL A 1 12.660 6.304 13.987 1.00 0.00 C -HETATM 34 C UNL A 1 11.534 6.060 12.967 1.00 0.00 C -HETATM 35 C UNL A 1 12.165 5.659 11.620 1.00 0.00 C -HETATM 36 C UNL A 1 11.161 5.372 10.494 1.00 0.00 C -HETATM 37 H UNL A 1 10.650 8.328 14.659 1.00 0.00 H -HETATM 38 H UNL A 1 12.302 8.947 14.592 1.00 0.00 H -HETATM 39 H UNL A 1 13.138 6.977 15.949 1.00 0.00 H -HETATM 40 H UNL A 1 11.517 6.223 15.841 1.00 0.00 H -HETATM 41 H UNL A 1 13.408 6.999 13.560 1.00 0.00 H -HETATM 42 H UNL A 1 13.177 5.337 14.179 1.00 0.00 H -HETATM 43 H UNL A 1 10.851 5.265 13.332 1.00 0.00 H -HETATM 44 H UNL A 1 10.944 6.982 12.830 1.00 0.00 H -HETATM 45 H UNL A 1 12.764 4.734 11.772 1.00 0.00 H -HETATM 46 H UNL A 1 12.872 6.434 11.302 1.00 0.00 H -HETATM 47 H UNL A 1 11.706 5.039 9.585 1.00 0.00 H -HETATM 48 H UNL A 1 10.566 4.500 10.839 1.00 0.00 H -HETATM 49 C UNL A 1 10.120 6.444 10.099 1.00 0.00 C -HETATM 50 C UNL A 1 10.275 7.906 10.498 1.00 0.00 C -HETATM 51 C UNL A 1 11.174 8.787 9.636 1.00 0.00 C -HETATM 52 C UNL A 1 10.662 7.468 9.083 1.00 0.00 C -HETATM 53 H UNL A 1 9.260 6.026 9.530 1.00 0.00 H -HETATM 54 H UNL A 1 9.240 8.315 10.484 1.00 0.00 H -HETATM 55 H UNL A 1 10.634 9.758 9.587 1.00 0.00 H -HETATM 56 H UNL A 1 9.854 7.761 8.373 1.00 0.00 H -HETATM 57 C UNL A 1 12.645 8.866 10.060 1.00 0.00 C -HETATM 58 C UNL A 1 12.769 9.344 11.519 1.00 0.00 C -HETATM 59 C UNL A 1 14.174 9.805 11.909 1.00 0.00 C -HETATM 60 C UNL A 1 15.305 8.769 11.764 1.00 0.00 C -HETATM 61 C UNL A 1 16.646 9.458 12.084 1.00 0.00 C -HETATM 62 C UNL A 1 17.886 8.564 11.947 1.00 0.00 C -HETATM 63 H UNL A 1 13.195 7.926 9.871 1.00 0.00 H -HETATM 64 H UNL A 1 13.107 9.625 9.392 1.00 0.00 H -HETATM 65 H UNL A 1 12.107 10.227 11.661 1.00 0.00 H -HETATM 66 H UNL A 1 12.421 8.561 12.205 1.00 0.00 H -HETATM 67 H UNL A 1 14.391 10.668 11.262 1.00 0.00 H -HETATM 68 H UNL A 1 14.147 10.166 12.961 1.00 0.00 H -HETATM 69 H UNL A 1 15.145 7.913 12.449 1.00 0.00 H -HETATM 70 H UNL A 1 15.324 8.383 10.727 1.00 0.00 H -HETATM 71 H UNL A 1 16.610 9.821 13.135 1.00 0.00 H -HETATM 72 H UNL A 1 16.762 10.344 11.457 1.00 0.00 H -HETATM 73 H UNL A 1 18.789 9.129 12.267 1.00 0.00 H -HETATM 74 H UNL A 1 17.752 7.745 12.687 1.00 0.00 H -HETATM 75 C UNL A 1 18.175 7.864 10.598 1.00 0.00 C -HETATM 76 C UNL A 1 17.545 8.331 9.291 1.00 0.00 C -HETATM 77 C UNL A 1 18.191 9.514 8.567 1.00 0.00 C -HETATM 78 C UNL A 1 18.977 8.749 9.622 1.00 0.00 C -HETATM 79 H UNL A 1 18.869 7.000 10.702 1.00 0.00 H -HETATM 80 H UNL A 1 17.570 7.435 8.630 1.00 0.00 H -HETATM 81 H UNL A 1 18.113 9.239 7.492 1.00 0.00 H -HETATM 82 H UNL A 1 19.687 8.120 9.038 1.00 0.00 H -HETATM 83 C UNL A 1 17.647 10.902 8.940 1.00 0.00 C -HETATM 84 C UNL A 1 16.121 10.960 8.732 1.00 0.00 C -HETATM 85 C UNL A 1 15.487 12.351 8.893 1.00 0.00 C -HETATM 86 C UNL A 1 15.816 13.073 10.215 1.00 0.00 C -HETATM 87 C UNL A 1 14.994 14.370 10.327 1.00 0.00 C -HETATM 88 C UNL A 1 15.291 15.202 11.597 1.00 0.00 C -HETATM 89 H UNL A 1 17.947 11.195 9.961 1.00 0.00 H -HETATM 90 H UNL A 1 18.132 11.632 8.258 1.00 0.00 H -HETATM 91 H UNL A 1 15.874 10.604 7.708 1.00 0.00 H -HETATM 92 H UNL A 1 15.641 10.266 9.436 1.00 0.00 H -HETATM 93 H UNL A 1 15.812 12.985 8.044 1.00 0.00 H -HETATM 94 H UNL A 1 14.386 12.217 8.805 1.00 0.00 H -HETATM 95 H UNL A 1 15.577 12.444 11.091 1.00 0.00 H -HETATM 96 H UNL A 1 16.901 13.274 10.246 1.00 0.00 H -HETATM 97 H UNL A 1 13.924 14.067 10.368 1.00 0.00 H -HETATM 98 H UNL A 1 15.115 15.005 9.424 1.00 0.00 H -HETATM 99 H UNL A 1 14.492 15.971 11.674 1.00 0.00 H -HETATM 100 H UNL A 1 15.206 14.552 12.493 1.00 0.00 H -HETATM 101 C UNL A 1 16.622 15.986 11.649 1.00 0.00 C -HETATM 102 C UNL A 1 17.855 15.518 10.912 1.00 0.00 C -HETATM 103 C UNL A 1 18.442 16.601 10.011 1.00 0.00 C -HETATM 104 C UNL A 1 16.957 16.639 10.333 1.00 0.00 C -HETATM 105 H UNL A 1 16.827 16.653 12.519 1.00 0.00 H -HETATM 106 H UNL A 1 18.602 15.533 11.735 1.00 0.00 H -HETATM 107 H UNL A 1 18.913 17.500 10.474 1.00 0.00 H -HETATM 108 H UNL A 1 16.764 17.713 10.553 1.00 0.00 H -HETATM 109 C UNL A 1 18.598 16.340 8.498 1.00 0.00 C -HETATM 110 C UNL A 1 18.247 14.893 8.095 1.00 0.00 C -HETATM 111 C UNL A 1 18.306 14.626 6.589 1.00 0.00 C -HETATM 112 C UNL A 1 17.133 15.279 5.840 1.00 0.00 C -HETATM 113 C UNL A 1 17.249 15.019 4.335 1.00 0.00 C -HETATM 114 C UNL A 1 16.068 15.581 3.519 1.00 0.00 C -HETATM 115 H UNL A 1 17.982 17.084 7.952 1.00 0.00 H -HETATM 116 H UNL A 1 19.659 16.519 8.220 1.00 0.00 H -HETATM 117 H UNL A 1 18.969 14.218 8.604 1.00 0.00 H -HETATM 118 H UNL A 1 17.231 14.647 8.435 1.00 0.00 H -HETATM 119 H UNL A 1 19.286 14.967 6.191 1.00 0.00 H -HETATM 120 H UNL A 1 18.227 13.528 6.429 1.00 0.00 H -HETATM 121 H UNL A 1 16.173 14.863 6.220 1.00 0.00 H -HETATM 122 H UNL A 1 17.140 16.369 6.022 1.00 0.00 H -HETATM 123 H UNL A 1 17.287 13.922 4.154 1.00 0.00 H -HETATM 124 H UNL A 1 18.204 15.430 3.992 1.00 0.00 H -HETATM 125 H UNL A 1 16.199 15.365 2.437 1.00 0.00 H -HETATM 126 H UNL A 1 15.181 14.991 3.841 1.00 0.00 H -HETATM 127 C UNL A 1 15.667 17.057 3.747 1.00 0.00 C -HETATM 128 C UNL A 1 16.742 18.079 4.109 1.00 0.00 C -HETATM 129 C UNL A 1 17.634 18.590 2.967 1.00 0.00 C -HETATM 130 C UNL A 1 16.250 18.012 2.682 1.00 0.00 C -HETATM 131 H UNL A 1 14.588 17.241 3.541 1.00 0.00 H -HETATM 132 H UNL A 1 16.212 18.918 4.615 1.00 0.00 H -HETATM 133 H UNL A 1 17.889 19.604 3.343 1.00 0.00 H -HETATM 134 H UNL A 1 15.582 18.888 2.508 1.00 0.00 H -HETATM 135 C UNL A 1 18.837 17.695 2.664 1.00 0.00 C -HETATM 136 F UNL A 1 18.481 16.544 1.984 1.00 0.00 F -HETATM 137 F UNL A 1 19.512 17.386 3.833 1.00 0.00 F -HETATM 138 F UNL A 1 19.701 18.406 1.852 1.00 0.00 F -HETATM 139 C UNL A 2 9.200 2.423 3.892 1.00 0.00 C -HETATM 140 CL UNL A 2 7.658 3.155 3.378 1.00 0.00 Cl -HETATM 141 CL UNL A 2 10.148 2.042 2.430 1.00 0.00 Cl -HETATM 142 CL UNL A 2 8.821 0.908 4.757 1.00 0.00 Cl -HETATM 143 C UNL A 2 9.946 3.417 4.796 1.00 0.00 C -HETATM 144 C UNL A 2 11.303 2.891 5.324 1.00 0.00 C -HETATM 145 C UNL A 2 11.951 3.865 6.319 1.00 0.00 C -HETATM 146 C UNL A 2 12.453 5.173 5.680 1.00 0.00 C -HETATM 147 C UNL A 2 12.850 6.169 6.780 1.00 0.00 C -HETATM 148 C UNL A 2 13.436 7.494 6.259 1.00 0.00 C -HETATM 149 H UNL A 2 10.099 4.352 4.221 1.00 0.00 H -HETATM 150 H UNL A 2 9.292 3.647 5.667 1.00 0.00 H -HETATM 151 H UNL A 2 11.116 1.947 5.876 1.00 0.00 H -HETATM 152 H UNL A 2 12.006 2.675 4.491 1.00 0.00 H -HETATM 153 H UNL A 2 11.202 4.082 7.109 1.00 0.00 H -HETATM 154 H UNL A 2 12.819 3.370 6.806 1.00 0.00 H -HETATM 155 H UNL A 2 13.311 4.952 5.009 1.00 0.00 H -HETATM 156 H UNL A 2 11.654 5.626 5.073 1.00 0.00 H -HETATM 157 H UNL A 2 13.621 5.701 7.432 1.00 0.00 H -HETATM 158 H UNL A 2 11.977 6.354 7.418 1.00 0.00 H -HETATM 159 H UNL A 2 13.705 8.152 7.114 1.00 0.00 H -HETATM 160 H UNL A 2 14.396 7.213 5.772 1.00 0.00 H -HETATM 161 C UNL A 2 12.680 8.309 5.185 1.00 0.00 C -HETATM 162 C UNL A 2 11.186 8.116 4.950 1.00 0.00 C -HETATM 163 C UNL A 2 10.236 8.830 5.898 1.00 0.00 C -HETATM 164 C UNL A 2 11.669 9.313 5.773 1.00 0.00 C -HETATM 165 H UNL A 2 13.341 9.009 4.625 1.00 0.00 H -HETATM 166 H UNL A 2 11.001 8.455 3.905 1.00 0.00 H -HETATM 167 H UNL A 2 9.396 9.188 5.263 1.00 0.00 H -HETATM 168 H UNL A 2 11.614 10.225 5.135 1.00 0.00 H -HETATM 169 C UNL A 2 9.855 8.091 7.183 1.00 0.00 C -HETATM 170 C UNL A 2 9.116 6.774 6.865 1.00 0.00 C -HETATM 171 C UNL A 2 8.393 6.173 8.076 1.00 0.00 C -HETATM 172 C UNL A 2 9.300 5.739 9.241 1.00 0.00 C -HETATM 173 C UNL A 2 8.415 5.359 10.443 1.00 0.00 C -HETATM 174 C UNL A 2 9.180 4.894 11.690 1.00 0.00 C -HETATM 175 H UNL A 2 10.713 7.952 7.863 1.00 0.00 H -HETATM 176 H UNL A 2 9.158 8.774 7.713 1.00 0.00 H -HETATM 177 H UNL A 2 8.326 6.993 6.113 1.00 0.00 H -HETATM 178 H UNL A 2 9.806 6.033 6.422 1.00 0.00 H -HETATM 179 H UNL A 2 7.675 6.938 8.427 1.00 0.00 H -HETATM 180 H UNL A 2 7.803 5.291 7.742 1.00 0.00 H -HETATM 181 H UNL A 2 9.934 4.881 8.934 1.00 0.00 H -HETATM 182 H UNL A 2 9.967 6.570 9.530 1.00 0.00 H -HETATM 183 H UNL A 2 7.743 4.527 10.137 1.00 0.00 H -HETATM 184 H UNL A 2 7.763 6.203 10.698 1.00 0.00 H -HETATM 185 H UNL A 2 8.458 4.591 12.479 1.00 0.00 H -HETATM 186 H UNL A 2 9.716 3.969 11.384 1.00 0.00 H -HETATM 187 C UNL A 2 10.264 5.804 12.314 1.00 0.00 C -HETATM 188 C UNL A 2 10.351 7.290 11.994 1.00 0.00 C -HETATM 189 C UNL A 2 9.435 8.238 12.762 1.00 0.00 C -HETATM 190 C UNL A 2 9.689 6.840 13.299 1.00 0.00 C -HETATM 191 H UNL A 2 10.963 5.252 12.981 1.00 0.00 H -HETATM 192 H UNL A 2 11.411 7.562 12.197 1.00 0.00 H -HETATM 193 H UNL A 2 10.072 9.128 12.960 1.00 0.00 H -HETATM 194 H UNL A 2 10.400 6.993 14.144 1.00 0.00 H -HETATM 195 C UNL A 2 8.073 8.525 12.119 1.00 0.00 C -HETATM 196 C UNL A 2 8.247 9.083 10.694 1.00 0.00 C -HETATM 197 C UNL A 2 6.989 9.738 10.122 1.00 0.00 C -HETATM 198 C UNL A 2 5.734 8.850 10.019 1.00 0.00 C -HETATM 199 C UNL A 2 4.555 9.720 9.540 1.00 0.00 C -HETATM 200 C UNL A 2 3.212 8.987 9.423 1.00 0.00 C -HETATM 201 H UNL A 2 7.391 7.656 12.157 1.00 0.00 H -HETATM 202 H UNL A 2 7.602 9.305 12.756 1.00 0.00 H -HETATM 203 H UNL A 2 9.023 9.879 10.717 1.00 0.00 H -HETATM 204 H UNL A 2 8.605 8.294 10.021 1.00 0.00 H -HETATM 205 H UNL A 2 6.774 10.591 10.783 1.00 0.00 H -HETATM 206 H UNL A 2 7.230 10.142 9.114 1.00 0.00 H -HETATM 207 H UNL A 2 5.900 8.014 9.312 1.00 0.00 H -HETATM 208 H UNL A 2 5.500 8.422 11.012 1.00 0.00 H -HETATM 209 H UNL A 2 4.806 10.124 8.534 1.00 0.00 H -HETATM 210 H UNL A 2 4.445 10.584 10.199 1.00 0.00 H -HETATM 211 H UNL A 2 2.447 9.677 9.004 1.00 0.00 H -HETATM 212 H UNL A 2 3.367 8.193 8.659 1.00 0.00 H -HETATM 213 C UNL A 2 2.625 8.268 10.659 1.00 0.00 C -HETATM 214 C UNL A 2 3.085 8.588 12.077 1.00 0.00 C -HETATM 215 C UNL A 2 2.475 9.809 12.769 1.00 0.00 C -HETATM 216 C UNL A 2 1.786 9.202 11.555 1.00 0.00 C -HETATM 217 H UNL A 2 1.859 7.506 10.391 1.00 0.00 H -HETATM 218 H UNL A 2 2.846 7.673 12.665 1.00 0.00 H -HETATM 219 H UNL A 2 2.343 9.476 13.822 1.00 0.00 H -HETATM 220 H UNL A 2 0.920 8.642 11.978 1.00 0.00 H -HETATM 221 C UNL A 2 3.234 11.132 12.579 1.00 0.00 C -HETATM 222 C UNL A 2 4.702 10.984 13.026 1.00 0.00 C -HETATM 223 C UNL A 2 5.514 12.288 13.060 1.00 0.00 C -HETATM 224 C UNL A 2 5.494 13.107 11.753 1.00 0.00 C -HETATM 225 C UNL A 2 6.472 14.291 11.858 1.00 0.00 C -HETATM 226 C UNL A 2 6.487 15.213 10.615 1.00 0.00 C -HETATM 227 H UNL A 2 3.141 11.508 11.546 1.00 0.00 H -HETATM 228 H UNL A 2 2.735 11.885 13.224 1.00 0.00 H -HETATM 229 H UNL A 2 4.733 10.551 14.050 1.00 0.00 H -HETATM 230 H UNL A 2 5.204 10.267 12.361 1.00 0.00 H -HETATM 231 H UNL A 2 5.134 12.918 13.888 1.00 0.00 H -HETATM 232 H UNL A 2 6.562 12.010 13.309 1.00 0.00 H -HETATM 233 H UNL A 2 5.796 12.494 10.886 1.00 0.00 H -HETATM 234 H UNL A 2 4.461 13.446 11.567 1.00 0.00 H -HETATM 235 H UNL A 2 7.490 13.856 11.964 1.00 0.00 H -HETATM 236 H UNL A 2 6.282 14.894 12.771 1.00 0.00 H -HETATM 237 H UNL A 2 7.374 15.876 10.716 1.00 0.00 H -HETATM 238 H UNL A 2 6.639 14.601 9.702 1.00 0.00 H -HETATM 239 C UNL A 2 5.286 16.164 10.409 1.00 0.00 C -HETATM 240 C UNL A 2 3.902 15.823 10.912 1.00 0.00 C -HETATM 241 C UNL A 2 3.309 16.929 11.780 1.00 0.00 C -HETATM 242 C UNL A 2 4.821 16.791 11.697 1.00 0.00 C -HETATM 243 H UNL A 2 5.306 16.891 9.564 1.00 0.00 H -HETATM 244 H UNL A 2 3.307 15.972 9.985 1.00 0.00 H -HETATM 245 H UNL A 2 3.031 17.902 11.311 1.00 0.00 H -HETATM 246 H UNL A 2 5.174 17.841 11.582 1.00 0.00 H -HETATM 247 C UNL A 2 2.878 16.620 13.230 1.00 0.00 C -HETATM 248 C UNL A 2 2.984 15.123 13.585 1.00 0.00 C -HETATM 249 C UNL A 2 2.649 14.795 15.042 1.00 0.00 C -HETATM 250 C UNL A 2 3.753 15.257 16.006 1.00 0.00 C -HETATM 251 C UNL A 2 3.363 14.943 17.454 1.00 0.00 C -HETATM 252 C UNL A 2 4.453 15.310 18.480 1.00 0.00 C -HETATM 253 H UNL A 2 3.482 17.252 13.913 1.00 0.00 H -HETATM 254 H UNL A 2 1.815 16.921 13.350 1.00 0.00 H -HETATM 255 H UNL A 2 2.279 14.570 12.925 1.00 0.00 H -HETATM 256 H UNL A 2 4.005 14.764 13.392 1.00 0.00 H -HETATM 257 H UNL A 2 1.664 15.240 15.304 1.00 0.00 H -HETATM 258 H UNL A 2 2.569 13.690 15.138 1.00 0.00 H -HETATM 259 H UNL A 2 4.705 14.739 15.754 1.00 0.00 H -HETATM 260 H UNL A 2 3.906 16.346 15.900 1.00 0.00 H -HETATM 261 H UNL A 2 3.165 13.853 17.554 1.00 0.00 H -HETATM 262 H UNL A 2 2.421 15.457 17.671 1.00 0.00 H -HETATM 263 H UNL A 2 4.123 15.062 19.512 1.00 0.00 H -HETATM 264 H UNL A 2 5.304 14.627 18.262 1.00 0.00 H -HETATM 265 C UNL A 2 5.059 16.732 18.416 1.00 0.00 C -HETATM 266 C UNL A 2 4.187 17.899 17.961 1.00 0.00 C -HETATM 267 C UNL A 2 3.189 18.466 18.981 1.00 0.00 C -HETATM 268 C UNL A 2 4.429 17.703 19.439 1.00 0.00 C -HETATM 269 H UNL A 2 6.104 16.766 18.801 1.00 0.00 H -HETATM 270 H UNL A 2 4.889 18.686 17.601 1.00 0.00 H -HETATM 271 H UNL A 2 3.120 19.521 18.638 1.00 0.00 H -HETATM 272 H UNL A 2 5.158 18.476 19.773 1.00 0.00 H -HETATM 273 C UNL A 2 1.854 17.719 19.032 1.00 0.00 C -HETATM 274 F UNL A 2 1.954 16.502 19.681 1.00 0.00 F -HETATM 275 F UNL A 2 1.347 17.555 17.754 1.00 0.00 F -HETATM 276 F UNL A 2 0.960 18.496 19.745 1.00 0.00 F -HETATM 277 C UNL A 3 18.881 2.910 7.291 1.00 0.00 C -HETATM 278 CL UNL A 3 19.608 4.532 7.154 1.00 0.00 Cl -HETATM 279 CL UNL A 3 19.783 2.000 8.531 1.00 0.00 Cl -HETATM 280 CL UNL A 3 19.067 2.095 5.713 1.00 0.00 Cl -HETATM 281 C UNL A 3 17.400 3.059 7.676 1.00 0.00 C -HETATM 282 C UNL A 3 16.647 1.714 7.813 1.00 0.00 C -HETATM 283 C UNL A 3 15.148 1.917 8.076 1.00 0.00 C -HETATM 284 C UNL A 3 14.828 2.493 9.467 1.00 0.00 C -HETATM 285 C UNL A 3 13.344 2.888 9.536 1.00 0.00 C -HETATM 286 C UNL A 3 12.888 3.414 10.910 1.00 0.00 C -HETATM 287 H UNL A 3 17.352 3.621 8.631 1.00 0.00 H -HETATM 288 H UNL A 3 16.900 3.667 6.890 1.00 0.00 H -HETATM 289 H UNL A 3 16.732 1.171 6.849 1.00 0.00 H -HETATM 290 H UNL A 3 17.090 1.081 8.611 1.00 0.00 H -HETATM 291 H UNL A 3 14.757 2.585 7.280 1.00 0.00 H -HETATM 292 H UNL A 3 14.623 0.941 7.984 1.00 0.00 H -HETATM 293 H UNL A 3 15.080 1.743 10.247 1.00 0.00 H -HETATM 294 H UNL A 3 15.435 3.393 9.650 1.00 0.00 H -HETATM 295 H UNL A 3 12.721 1.998 9.301 1.00 0.00 H -HETATM 296 H UNL A 3 13.140 3.625 8.750 1.00 0.00 H -HETATM 297 H UNL A 3 11.806 3.667 10.878 1.00 0.00 H -HETATM 298 H UNL A 3 12.982 2.545 11.597 1.00 0.00 H -HETATM 299 C UNL A 3 13.675 4.548 11.608 1.00 0.00 C -HETATM 300 C UNL A 3 14.589 5.480 10.820 1.00 0.00 C -HETATM 301 C UNL A 3 13.934 6.636 10.083 1.00 0.00 C -HETATM 302 C UNL A 3 13.192 5.960 11.220 1.00 0.00 C -HETATM 303 H UNL A 3 13.504 4.582 12.708 1.00 0.00 H -HETATM 304 H UNL A 3 15.325 5.872 11.559 1.00 0.00 H -HETATM 305 H UNL A 3 14.625 7.498 10.209 1.00 0.00 H -HETATM 306 H UNL A 3 13.292 6.654 12.086 1.00 0.00 H -HETATM 307 C UNL A 3 13.440 6.359 8.661 1.00 0.00 C -HETATM 308 C UNL A 3 14.609 5.965 7.735 1.00 0.00 C -HETATM 309 C UNL A 3 14.256 6.030 6.244 1.00 0.00 C -HETATM 310 C UNL A 3 13.159 5.055 5.780 1.00 0.00 C -HETATM 311 C UNL A 3 12.781 5.392 4.325 1.00 0.00 C -HETATM 312 C UNL A 3 11.696 4.494 3.714 1.00 0.00 C -HETATM 313 H UNL A 3 12.605 5.637 8.634 1.00 0.00 H -HETATM 314 H UNL A 3 13.015 7.324 8.310 1.00 0.00 H -HETATM 315 H UNL A 3 15.434 6.697 7.888 1.00 0.00 H -HETATM 316 H UNL A 3 14.997 4.964 7.995 1.00 0.00 H -HETATM 317 H UNL A 3 13.942 7.071 6.039 1.00 0.00 H -HETATM 318 H UNL A 3 15.175 5.836 5.648 1.00 0.00 H -HETATM 319 H UNL A 3 13.518 4.009 5.860 1.00 0.00 H -HETATM 320 H UNL A 3 12.267 5.160 6.420 1.00 0.00 H -HETATM 321 H UNL A 3 13.690 5.291 3.692 1.00 0.00 H -HETATM 322 H UNL A 3 12.477 6.443 4.261 1.00 0.00 H -HETATM 323 H UNL A 3 11.534 4.777 2.651 1.00 0.00 H -HETATM 324 H UNL A 3 12.128 3.470 3.702 1.00 0.00 H -HETATM 325 C UNL A 3 10.327 4.351 4.417 1.00 0.00 C -HETATM 326 C UNL A 3 9.855 5.341 5.475 1.00 0.00 C -HETATM 327 C UNL A 3 9.219 6.642 4.996 1.00 0.00 C -HETATM 328 C UNL A 3 9.334 5.466 4.041 1.00 0.00 C -HETATM 329 H UNL A 3 9.761 3.451 4.088 1.00 0.00 H -HETATM 330 H UNL A 3 9.116 4.774 6.084 1.00 0.00 H -HETATM 331 H UNL A 3 8.382 6.811 5.709 1.00 0.00 H -HETATM 332 H UNL A 3 8.301 5.051 3.987 1.00 0.00 H -HETATM 333 C UNL A 3 10.173 7.825 4.799 1.00 0.00 C -HETATM 334 C UNL A 3 10.949 8.125 6.095 1.00 0.00 C -HETATM 335 C UNL A 3 11.635 9.492 6.111 1.00 0.00 C -HETATM 336 C UNL A 3 12.663 9.761 4.996 1.00 0.00 C -HETATM 337 C UNL A 3 13.143 11.221 5.114 1.00 0.00 C -HETATM 338 C UNL A 3 14.150 11.663 4.044 1.00 0.00 C -HETATM 339 H UNL A 3 10.836 7.698 3.924 1.00 0.00 H -HETATM 340 H UNL A 3 9.522 8.695 4.560 1.00 0.00 H -HETATM 341 H UNL A 3 10.231 8.132 6.945 1.00 0.00 H -HETATM 342 H UNL A 3 11.680 7.330 6.290 1.00 0.00 H -HETATM 343 H UNL A 3 10.822 10.230 6.039 1.00 0.00 H -HETATM 344 H UNL A 3 12.129 9.626 7.099 1.00 0.00 H -HETATM 345 H UNL A 3 13.525 9.070 5.080 1.00 0.00 H -HETATM 346 H UNL A 3 12.189 9.605 4.009 1.00 0.00 H -HETATM 347 H UNL A 3 13.631 11.349 6.106 1.00 0.00 H -HETATM 348 H UNL A 3 12.283 11.893 5.107 1.00 0.00 H -HETATM 349 H UNL A 3 14.488 12.701 4.256 1.00 0.00 H -HETATM 350 H UNL A 3 15.041 11.011 4.179 1.00 0.00 H -HETATM 351 C UNL A 3 13.772 11.548 2.548 1.00 0.00 C -HETATM 352 C UNL A 3 12.326 11.416 2.086 1.00 0.00 C -HETATM 353 C UNL A 3 11.491 12.693 1.974 1.00 0.00 C -HETATM 354 C UNL A 3 13.009 12.781 2.025 1.00 0.00 C -HETATM 355 H UNL A 3 14.661 11.562 1.878 1.00 0.00 H -HETATM 356 H UNL A 3 12.392 10.929 1.086 1.00 0.00 H -HETATM 357 H UNL A 3 10.882 12.530 1.057 1.00 0.00 H -HETATM 358 H UNL A 3 13.311 12.994 0.973 1.00 0.00 H -HETATM 359 C UNL A 3 10.704 13.087 3.234 1.00 0.00 C -HETATM 360 C UNL A 3 9.792 11.931 3.688 1.00 0.00 C -HETATM 361 C UNL A 3 8.817 12.269 4.827 1.00 0.00 C -HETATM 362 C UNL A 3 9.465 12.888 6.082 1.00 0.00 C -HETATM 363 C UNL A 3 8.418 13.024 7.203 1.00 0.00 C -HETATM 364 C UNL A 3 8.953 13.687 8.494 1.00 0.00 C -HETATM 365 H UNL A 3 11.374 13.440 4.037 1.00 0.00 H -HETATM 366 H UNL A 3 10.072 13.958 2.960 1.00 0.00 H -HETATM 367 H UNL A 3 9.182 11.582 2.827 1.00 0.00 H -HETATM 368 H UNL A 3 10.422 11.084 3.997 1.00 0.00 H -HETATM 369 H UNL A 3 8.048 12.965 4.436 1.00 0.00 H -HETATM 370 H UNL A 3 8.300 11.324 5.102 1.00 0.00 H -HETATM 371 H UNL A 3 10.290 12.261 6.463 1.00 0.00 H -HETATM 372 H UNL A 3 9.899 13.865 5.809 1.00 0.00 H -HETATM 373 H UNL A 3 8.097 11.991 7.466 1.00 0.00 H -HETATM 374 H UNL A 3 7.514 13.563 6.850 1.00 0.00 H -HETATM 375 H UNL A 3 8.189 13.521 9.284 1.00 0.00 H -HETATM 376 H UNL A 3 9.879 13.168 8.821 1.00 0.00 H -HETATM 377 C UNL A 3 9.195 15.214 8.472 1.00 0.00 C -HETATM 378 C UNL A 3 9.557 15.947 7.201 1.00 0.00 C -HETATM 379 C UNL A 3 8.630 17.128 6.926 1.00 0.00 C -HETATM 380 C UNL A 3 8.107 15.958 7.744 1.00 0.00 C -HETATM 381 H UNL A 3 9.509 15.729 9.410 1.00 0.00 H -HETATM 382 H UNL A 3 10.465 16.495 7.535 1.00 0.00 H -HETATM 383 H UNL A 3 8.668 18.020 7.594 1.00 0.00 H -HETATM 384 H UNL A 3 7.562 16.448 8.582 1.00 0.00 H -HETATM 385 C UNL A 3 7.831 17.186 5.606 1.00 0.00 C -HETATM 386 C UNL A 3 8.197 16.050 4.629 1.00 0.00 C -HETATM 387 C UNL A 3 7.361 16.026 3.347 1.00 0.00 C -HETATM 388 C UNL A 3 5.923 15.546 3.605 1.00 0.00 C -HETATM 389 C UNL A 3 5.111 15.571 2.307 1.00 0.00 C -HETATM 390 C UNL A 3 3.675 15.032 2.466 1.00 0.00 C -HETATM 391 H UNL A 3 6.750 17.186 5.855 1.00 0.00 H -HETATM 392 H UNL A 3 8.058 18.150 5.102 1.00 0.00 H -HETATM 393 H UNL A 3 9.267 16.176 4.352 1.00 0.00 H -HETATM 394 H UNL A 3 8.072 15.076 5.123 1.00 0.00 H -HETATM 395 H UNL A 3 7.377 17.033 2.876 1.00 0.00 H -HETATM 396 H UNL A 3 7.828 15.304 2.642 1.00 0.00 H -HETATM 397 H UNL A 3 5.947 14.510 4.013 1.00 0.00 H -HETATM 398 H UNL A 3 5.441 16.205 4.348 1.00 0.00 H -HETATM 399 H UNL A 3 5.619 14.943 1.542 1.00 0.00 H -HETATM 400 H UNL A 3 5.112 16.598 1.925 1.00 0.00 H -HETATM 401 H UNL A 3 3.130 15.071 1.499 1.00 0.00 H -HETATM 402 H UNL A 3 3.792 13.952 2.706 1.00 0.00 H -HETATM 403 C UNL A 3 2.811 15.603 3.615 1.00 0.00 C -HETATM 404 C UNL A 3 3.005 17.054 4.051 1.00 0.00 C -HETATM 405 C UNL A 3 2.382 18.140 3.162 1.00 0.00 C -HETATM 406 C UNL A 3 1.842 16.712 3.148 1.00 0.00 C -HETATM 407 H UNL A 3 2.046 14.876 3.973 1.00 0.00 H -HETATM 408 H UNL A 3 2.621 17.116 5.095 1.00 0.00 H -HETATM 409 H UNL A 3 2.193 18.937 3.912 1.00 0.00 H -HETATM 410 H UNL A 3 0.913 16.730 3.764 1.00 0.00 H -HETATM 411 C UNL A 3 3.260 18.562 1.981 1.00 0.00 C -HETATM 412 F UNL A 3 3.272 17.621 0.968 1.00 0.00 F -HETATM 413 F UNL A 3 4.547 18.835 2.415 1.00 0.00 F -HETATM 414 F UNL A 3 2.735 19.728 1.458 1.00 0.00 F -HETATM 415 C UNL A 4 2.497 7.684 6.207 1.00 0.00 C -HETATM 416 CL UNL A 4 2.068 7.719 7.937 1.00 0.00 Cl -HETATM 417 CL UNL A 4 0.994 7.836 5.259 1.00 0.00 Cl -HETATM 418 CL UNL A 4 3.249 6.101 5.865 1.00 0.00 Cl -HETATM 419 C UNL A 4 3.463 8.842 5.910 1.00 0.00 C -HETATM 420 C UNL A 4 3.925 8.912 4.434 1.00 0.00 C -HETATM 421 C UNL A 4 4.982 10.005 4.213 1.00 0.00 C -HETATM 422 C UNL A 4 4.437 11.439 4.344 1.00 0.00 C -HETATM 423 C UNL A 4 5.605 12.438 4.354 1.00 0.00 C -HETATM 424 C UNL A 4 5.178 13.916 4.411 1.00 0.00 C -HETATM 425 H UNL A 4 2.960 9.787 6.197 1.00 0.00 H -HETATM 426 H UNL A 4 4.360 8.715 6.556 1.00 0.00 H -HETATM 427 H UNL A 4 4.406 7.946 4.176 1.00 0.00 H -HETATM 428 H UNL A 4 3.066 9.069 3.748 1.00 0.00 H -HETATM 429 H UNL A 4 5.799 9.832 4.944 1.00 0.00 H -HETATM 430 H UNL A 4 5.413 9.898 3.194 1.00 0.00 H -HETATM 431 H UNL A 4 3.737 11.648 3.507 1.00 0.00 H -HETATM 432 H UNL A 4 3.882 11.545 5.288 1.00 0.00 H -HETATM 433 H UNL A 4 6.205 12.303 3.427 1.00 0.00 H -HETATM 434 H UNL A 4 6.269 12.192 5.191 1.00 0.00 H -HETATM 435 H UNL A 4 6.077 14.570 4.405 1.00 0.00 H -HETATM 436 H UNL A 4 4.654 14.103 3.448 1.00 0.00 H -HETATM 437 C UNL A 4 4.183 14.397 5.493 1.00 0.00 C -HETATM 438 C UNL A 4 3.960 13.601 6.774 1.00 0.00 C -HETATM 439 C UNL A 4 4.977 13.780 7.889 1.00 0.00 C -HETATM 440 C UNL A 4 4.865 14.834 6.804 1.00 0.00 C -HETATM 441 H UNL A 4 3.668 15.345 5.219 1.00 0.00 H -HETATM 442 H UNL A 4 2.948 13.893 7.136 1.00 0.00 H -HETATM 443 H UNL A 4 4.386 13.785 8.832 1.00 0.00 H -HETATM 444 H UNL A 4 4.301 15.674 7.271 1.00 0.00 H -HETATM 445 C UNL A 4 6.206 12.870 7.857 1.00 0.00 C -HETATM 446 C UNL A 4 5.801 11.386 7.983 1.00 0.00 C -HETATM 447 C UNL A 4 6.973 10.459 8.323 1.00 0.00 C -HETATM 448 C UNL A 4 8.085 10.381 7.262 1.00 0.00 C -HETATM 449 C UNL A 4 9.269 9.585 7.844 1.00 0.00 C -HETATM 450 C UNL A 4 10.463 9.414 6.894 1.00 0.00 C -HETATM 451 H UNL A 4 6.859 13.067 6.990 1.00 0.00 H -HETATM 452 H UNL A 4 6.800 13.155 8.752 1.00 0.00 H -HETATM 453 H UNL A 4 5.081 11.294 8.828 1.00 0.00 H -HETATM 454 H UNL A 4 5.289 11.040 7.067 1.00 0.00 H -HETATM 455 H UNL A 4 7.395 10.821 9.280 1.00 0.00 H -HETATM 456 H UNL A 4 6.582 9.433 8.499 1.00 0.00 H -HETATM 457 H UNL A 4 7.702 9.897 6.340 1.00 0.00 H -HETATM 458 H UNL A 4 8.426 11.397 6.998 1.00 0.00 H -HETATM 459 H UNL A 4 8.911 8.567 8.113 1.00 0.00 H -HETATM 460 H UNL A 4 9.600 10.053 8.778 1.00 0.00 H -HETATM 461 H UNL A 4 11.238 8.783 7.380 1.00 0.00 H -HETATM 462 H UNL A 4 10.077 8.827 6.032 1.00 0.00 H -HETATM 463 C UNL A 4 11.137 10.657 6.269 1.00 0.00 C -HETATM 464 C UNL A 4 10.932 12.056 6.836 1.00 0.00 C -HETATM 465 C UNL A 4 11.787 12.472 8.029 1.00 0.00 C -HETATM 466 C UNL A 4 12.209 11.285 7.180 1.00 0.00 C -HETATM 467 H UNL A 4 11.747 10.416 5.370 1.00 0.00 H -HETATM 468 H UNL A 4 11.137 12.740 5.983 1.00 0.00 H -HETATM 469 H UNL A 4 12.042 13.535 7.821 1.00 0.00 H -HETATM 470 H UNL A 4 13.051 11.673 6.562 1.00 0.00 H -HETATM 471 C UNL A 4 11.192 12.191 9.414 1.00 0.00 C -HETATM 472 C UNL A 4 9.812 12.858 9.562 1.00 0.00 C -HETATM 473 C UNL A 4 9.314 12.949 11.006 1.00 0.00 C -HETATM 474 C UNL A 4 9.164 11.619 11.769 1.00 0.00 C -HETATM 475 C UNL A 4 8.774 11.931 13.227 1.00 0.00 C -HETATM 476 C UNL A 4 8.623 10.705 14.137 1.00 0.00 C -HETATM 477 H UNL A 4 11.174 11.113 9.660 1.00 0.00 H -HETATM 478 H UNL A 4 11.896 12.654 10.139 1.00 0.00 H -HETATM 479 H UNL A 4 9.883 13.906 9.196 1.00 0.00 H -HETATM 480 H UNL A 4 9.073 12.342 8.936 1.00 0.00 H -HETATM 481 H UNL A 4 10.043 13.585 11.529 1.00 0.00 H -HETATM 482 H UNL A 4 8.336 13.480 11.008 1.00 0.00 H -HETATM 483 H UNL A 4 8.391 10.980 11.298 1.00 0.00 H -HETATM 484 H UNL A 4 10.124 11.071 11.751 1.00 0.00 H -HETATM 485 H UNL A 4 7.798 12.467 13.221 1.00 0.00 H -HETATM 486 H UNL A 4 9.500 12.622 13.661 1.00 0.00 H -HETATM 487 H UNL A 4 8.272 11.028 15.142 1.00 0.00 H -HETATM 488 H UNL A 4 7.797 10.103 13.698 1.00 0.00 H -HETATM 489 C UNL A 4 9.810 9.728 14.303 1.00 0.00 C -HETATM 490 C UNL A 4 11.240 10.124 13.954 1.00 0.00 C -HETATM 491 C UNL A 4 12.035 10.922 14.990 1.00 0.00 C -HETATM 492 C UNL A 4 10.790 10.156 15.414 1.00 0.00 C -HETATM 493 H UNL A 4 9.496 8.731 14.685 1.00 0.00 H -HETATM 494 H UNL A 4 11.759 9.159 13.753 1.00 0.00 H -HETATM 495 H UNL A 4 13.061 10.498 14.917 1.00 0.00 H -HETATM 496 H UNL A 4 11.183 9.255 15.939 1.00 0.00 H -HETATM 497 C UNL A 4 11.935 12.451 14.873 1.00 0.00 C -HETATM 498 C UNL A 4 12.345 12.915 13.461 1.00 0.00 C -HETATM 499 C UNL A 4 12.465 14.436 13.278 1.00 0.00 C -HETATM 500 C UNL A 4 11.227 15.248 13.706 1.00 0.00 C -HETATM 501 C UNL A 4 11.407 16.728 13.319 1.00 0.00 C -HETATM 502 C UNL A 4 10.239 17.644 13.756 1.00 0.00 C -HETATM 503 H UNL A 4 10.936 12.816 15.166 1.00 0.00 H -HETATM 504 H UNL A 4 12.645 12.877 15.612 1.00 0.00 H -HETATM 505 H UNL A 4 13.331 12.473 13.199 1.00 0.00 H -HETATM 506 H UNL A 4 11.617 12.524 12.735 1.00 0.00 H -HETATM 507 H UNL A 4 13.346 14.790 13.849 1.00 0.00 H -HETATM 508 H UNL A 4 12.674 14.616 12.200 1.00 0.00 H -HETATM 509 H UNL A 4 10.309 14.879 13.216 1.00 0.00 H -HETATM 510 H UNL A 4 11.085 15.126 14.794 1.00 0.00 H -HETATM 511 H UNL A 4 11.461 16.762 12.208 1.00 0.00 H -HETATM 512 H UNL A 4 12.367 17.133 13.702 1.00 0.00 H -HETATM 513 H UNL A 4 10.376 18.614 13.231 1.00 0.00 H -HETATM 514 H UNL A 4 9.279 17.214 13.404 1.00 0.00 H -HETATM 515 C UNL A 4 10.128 18.003 15.256 1.00 0.00 C -HETATM 516 C UNL A 4 10.626 17.074 16.339 1.00 0.00 C -HETATM 517 C UNL A 4 11.588 17.764 17.302 1.00 0.00 C -HETATM 518 C UNL A 4 11.468 18.290 15.880 1.00 0.00 C -HETATM 519 H UNL A 4 9.342 18.721 15.587 1.00 0.00 H -HETATM 520 H UNL A 4 9.724 17.013 16.985 1.00 0.00 H -HETATM 521 H UNL A 4 11.200 18.553 17.989 1.00 0.00 H -HETATM 522 H UNL A 4 11.430 19.395 16.012 1.00 0.00 H -HETATM 523 C UNL A 4 13.017 17.210 17.490 1.00 0.00 C -HETATM 524 C UNL A 4 13.252 15.882 16.742 1.00 0.00 C -HETATM 525 C UNL A 4 14.685 15.351 16.835 1.00 0.00 C -HETATM 526 C UNL A 4 15.663 16.178 15.986 1.00 0.00 C -HETATM 527 C UNL A 4 17.089 15.638 16.135 1.00 0.00 C -HETATM 528 C UNL A 4 18.122 16.369 15.255 1.00 0.00 C -HETATM 529 H UNL A 4 13.736 17.995 17.179 1.00 0.00 H -HETATM 530 H UNL A 4 13.178 17.021 18.573 1.00 0.00 H -HETATM 531 H UNL A 4 12.564 15.125 17.177 1.00 0.00 H -HETATM 532 H UNL A 4 13.015 16.006 15.676 1.00 0.00 H -HETATM 533 H UNL A 4 14.998 15.317 17.902 1.00 0.00 H -HETATM 534 H UNL A 4 14.696 14.314 16.435 1.00 0.00 H -HETATM 535 H UNL A 4 15.355 16.133 14.917 1.00 0.00 H -HETATM 536 H UNL A 4 15.639 17.233 16.314 1.00 0.00 H -HETATM 537 H UNL A 4 17.107 14.563 15.847 1.00 0.00 H -HETATM 538 H UNL A 4 17.361 15.686 17.195 1.00 0.00 H -HETATM 539 H UNL A 4 19.137 15.939 15.398 1.00 0.00 H -HETATM 540 H UNL A 4 17.836 16.129 14.206 1.00 0.00 H -HETATM 541 C UNL A 4 18.158 17.915 15.313 1.00 0.00 C -HETATM 542 C UNL A 4 17.809 18.625 16.619 1.00 0.00 C -HETATM 543 C UNL A 4 18.887 18.647 17.712 1.00 0.00 C -HETATM 544 C UNL A 4 19.264 18.457 16.245 1.00 0.00 C -HETATM 545 H UNL A 4 18.526 18.367 14.364 1.00 0.00 H -HETATM 546 H UNL A 4 17.499 19.656 16.335 1.00 0.00 H -HETATM 547 H UNL A 4 18.629 19.590 18.238 1.00 0.00 H -HETATM 548 H UNL A 4 19.644 19.446 15.897 1.00 0.00 H -HETATM 549 C UNL A 4 18.903 17.400 18.601 1.00 0.00 C -HETATM 550 F UNL A 4 19.454 16.304 17.962 1.00 0.00 F -HETATM 551 F UNL A 4 17.625 17.116 19.052 1.00 0.00 F -HETATM 552 F UNL A 4 19.689 17.675 19.704 1.00 0.00 F -CONECT 1 4 3 2 5 -CONECT 2 1 -CONECT 3 1 -CONECT 4 1 -CONECT 5 6 11 12 1 -CONECT 6 14 13 7 5 -CONECT 7 16 6 8 15 -CONECT 8 17 7 9 18 -CONECT 9 19 8 10 20 -CONECT 10 22 9 21 23 -CONECT 11 5 -CONECT 12 5 -CONECT 13 6 -CONECT 14 6 -CONECT 15 7 -CONECT 16 7 -CONECT 17 8 -CONECT 18 8 -CONECT 19 9 -CONECT 20 9 -CONECT 21 10 -CONECT 22 10 -CONECT 23 24 27 26 10 -CONECT 24 28 23 25 26 -CONECT 25 24 29 26 31 -CONECT 26 24 23 25 30 -CONECT 27 23 -CONECT 28 24 -CONECT 29 25 -CONECT 30 26 -CONECT 31 32 37 38 25 -CONECT 32 40 39 33 31 -CONECT 33 42 32 34 41 -CONECT 34 43 33 35 44 -CONECT 35 45 34 36 46 -CONECT 36 48 35 47 49 -CONECT 37 31 -CONECT 38 31 -CONECT 39 32 -CONECT 40 32 -CONECT 41 33 -CONECT 42 33 -CONECT 43 34 -CONECT 44 34 -CONECT 45 35 -CONECT 46 35 -CONECT 47 36 -CONECT 48 36 -CONECT 49 50 53 52 36 -CONECT 50 54 49 51 52 -CONECT 51 50 55 52 57 -CONECT 52 50 49 51 56 -CONECT 53 49 -CONECT 54 50 -CONECT 55 51 -CONECT 56 52 -CONECT 57 58 63 64 51 -CONECT 58 66 65 59 57 -CONECT 59 68 58 60 67 -CONECT 60 69 59 61 70 -CONECT 61 71 60 62 72 -CONECT 62 74 61 73 75 -CONECT 63 57 -CONECT 64 57 -CONECT 65 58 -CONECT 66 58 -CONECT 67 59 -CONECT 68 59 -CONECT 69 60 -CONECT 70 60 -CONECT 71 61 -CONECT 72 61 -CONECT 73 62 -CONECT 74 62 -CONECT 75 76 79 78 62 -CONECT 76 80 75 77 78 -CONECT 77 76 81 78 83 -CONECT 78 76 75 77 82 -CONECT 79 75 -CONECT 80 76 -CONECT 81 77 -CONECT 82 78 -CONECT 83 84 89 90 77 -CONECT 84 92 91 85 83 -CONECT 85 94 84 86 93 -CONECT 86 95 85 87 96 -CONECT 87 97 86 88 98 -CONECT 88 100 87 99 101 -CONECT 89 83 -CONECT 90 83 -CONECT 91 84 -CONECT 92 84 -CONECT 93 85 -CONECT 94 85 -CONECT 95 86 -CONECT 96 86 -CONECT 97 87 -CONECT 98 87 -CONECT 99 88 -CONECT 100 88 -CONECT 101 102 105 104 88 -CONECT 102 106 101 103 104 -CONECT 103 102 107 104 109 -CONECT 104 102 101 103 108 -CONECT 105 101 -CONECT 106 102 -CONECT 107 103 -CONECT 108 104 -CONECT 109 110 115 116 103 -CONECT 110 118 117 111 109 -CONECT 111 120 110 112 119 -CONECT 112 121 111 113 122 -CONECT 113 123 112 114 124 -CONECT 114 126 113 125 127 -CONECT 115 109 -CONECT 116 109 -CONECT 117 110 -CONECT 118 110 -CONECT 119 111 -CONECT 120 111 -CONECT 121 112 -CONECT 122 112 -CONECT 123 113 -CONECT 124 113 -CONECT 125 114 -CONECT 126 114 -CONECT 127 128 131 130 114 -CONECT 128 132 127 129 130 -CONECT 129 128 133 130 135 -CONECT 130 128 127 129 134 -CONECT 131 127 -CONECT 132 128 -CONECT 133 129 -CONECT 134 130 -CONECT 135 136 137 138 129 -CONECT 136 135 -CONECT 137 135 -CONECT 138 135 -CONECT 139 142 141 140 143 -CONECT 140 139 -CONECT 141 139 -CONECT 142 139 -CONECT 143 144 149 150 139 -CONECT 144 152 151 145 143 -CONECT 145 154 144 146 153 -CONECT 146 155 145 147 156 -CONECT 147 157 146 148 158 -CONECT 148 160 147 159 161 -CONECT 149 143 -CONECT 150 143 -CONECT 151 144 -CONECT 152 144 -CONECT 153 145 -CONECT 154 145 -CONECT 155 146 -CONECT 156 146 -CONECT 157 147 -CONECT 158 147 -CONECT 159 148 -CONECT 160 148 -CONECT 161 162 165 164 148 -CONECT 162 166 161 163 164 -CONECT 163 162 167 164 169 -CONECT 164 162 161 163 168 -CONECT 165 161 -CONECT 166 162 -CONECT 167 163 -CONECT 168 164 -CONECT 169 170 175 176 163 -CONECT 170 178 177 171 169 -CONECT 171 180 170 172 179 -CONECT 172 181 171 173 182 -CONECT 173 183 172 174 184 -CONECT 174 186 173 185 187 -CONECT 175 169 -CONECT 176 169 -CONECT 177 170 -CONECT 178 170 -CONECT 179 171 -CONECT 180 171 -CONECT 181 172 -CONECT 182 172 -CONECT 183 173 -CONECT 184 173 -CONECT 185 174 -CONECT 186 174 -CONECT 187 188 191 190 174 -CONECT 188 192 187 189 190 -CONECT 189 188 193 190 195 -CONECT 190 188 187 189 194 -CONECT 191 187 -CONECT 192 188 -CONECT 193 189 -CONECT 194 190 -CONECT 195 196 201 202 189 -CONECT 196 204 203 197 195 -CONECT 197 206 196 198 205 -CONECT 198 207 197 199 208 -CONECT 199 209 198 200 210 -CONECT 200 212 199 211 213 -CONECT 201 195 -CONECT 202 195 -CONECT 203 196 -CONECT 204 196 -CONECT 205 197 -CONECT 206 197 -CONECT 207 198 -CONECT 208 198 -CONECT 209 199 -CONECT 210 199 -CONECT 211 200 -CONECT 212 200 -CONECT 213 214 217 216 200 -CONECT 214 218 213 215 216 -CONECT 215 214 219 216 221 -CONECT 216 214 213 215 220 -CONECT 217 213 -CONECT 218 214 -CONECT 219 215 -CONECT 220 216 -CONECT 221 222 227 228 215 -CONECT 222 230 229 223 221 -CONECT 223 232 222 224 231 -CONECT 224 233 223 225 234 -CONECT 225 235 224 226 236 -CONECT 226 238 225 237 239 -CONECT 227 221 -CONECT 228 221 -CONECT 229 222 -CONECT 230 222 -CONECT 231 223 -CONECT 232 223 -CONECT 233 224 -CONECT 234 224 -CONECT 235 225 -CONECT 236 225 -CONECT 237 226 -CONECT 238 226 -CONECT 239 240 243 242 226 -CONECT 240 244 239 241 242 -CONECT 241 240 245 242 247 -CONECT 242 240 239 241 246 -CONECT 243 239 -CONECT 244 240 -CONECT 245 241 -CONECT 246 242 -CONECT 247 248 253 254 241 -CONECT 248 256 255 249 247 -CONECT 249 258 248 250 257 -CONECT 250 259 249 251 260 -CONECT 251 261 250 252 262 -CONECT 252 264 251 263 265 -CONECT 253 247 -CONECT 254 247 -CONECT 255 248 -CONECT 256 248 -CONECT 257 249 -CONECT 258 249 -CONECT 259 250 -CONECT 260 250 -CONECT 261 251 -CONECT 262 251 -CONECT 263 252 -CONECT 264 252 -CONECT 265 266 269 268 252 -CONECT 266 270 265 267 268 -CONECT 267 266 271 268 273 -CONECT 268 266 265 267 272 -CONECT 269 265 -CONECT 270 266 -CONECT 271 267 -CONECT 272 268 -CONECT 273 274 275 276 267 -CONECT 274 273 -CONECT 275 273 -CONECT 276 273 -CONECT 277 280 279 278 281 -CONECT 278 277 -CONECT 279 277 -CONECT 280 277 -CONECT 281 282 287 288 277 -CONECT 282 290 289 283 281 -CONECT 283 292 282 284 291 -CONECT 284 293 283 285 294 -CONECT 285 295 284 286 296 -CONECT 286 298 285 297 299 -CONECT 287 281 -CONECT 288 281 -CONECT 289 282 -CONECT 290 282 -CONECT 291 283 -CONECT 292 283 -CONECT 293 284 -CONECT 294 284 -CONECT 295 285 -CONECT 296 285 -CONECT 297 286 -CONECT 298 286 -CONECT 299 300 303 302 286 -CONECT 300 304 299 301 302 -CONECT 301 300 305 302 307 -CONECT 302 300 299 301 306 -CONECT 303 299 -CONECT 304 300 -CONECT 305 301 -CONECT 306 302 -CONECT 307 308 313 314 301 -CONECT 308 316 315 309 307 -CONECT 309 318 308 310 317 -CONECT 310 319 309 311 320 -CONECT 311 321 310 312 322 -CONECT 312 324 311 323 325 -CONECT 313 307 -CONECT 314 307 -CONECT 315 308 -CONECT 316 308 -CONECT 317 309 -CONECT 318 309 -CONECT 319 310 -CONECT 320 310 -CONECT 321 311 -CONECT 322 311 -CONECT 323 312 -CONECT 324 312 -CONECT 325 326 329 328 312 -CONECT 326 330 325 327 328 -CONECT 327 326 331 328 333 -CONECT 328 326 325 327 332 -CONECT 329 325 -CONECT 330 326 -CONECT 331 327 -CONECT 332 328 -CONECT 333 334 339 340 327 -CONECT 334 342 341 335 333 -CONECT 335 344 334 336 343 -CONECT 336 345 335 337 346 -CONECT 337 347 336 338 348 -CONECT 338 350 337 349 351 -CONECT 339 333 -CONECT 340 333 -CONECT 341 334 -CONECT 342 334 -CONECT 343 335 -CONECT 344 335 -CONECT 345 336 -CONECT 346 336 -CONECT 347 337 -CONECT 348 337 -CONECT 349 338 -CONECT 350 338 -CONECT 351 352 355 354 338 -CONECT 352 356 351 353 354 -CONECT 353 352 357 354 359 -CONECT 354 352 351 353 358 -CONECT 355 351 -CONECT 356 352 -CONECT 357 353 -CONECT 358 354 -CONECT 359 360 365 366 353 -CONECT 360 368 367 361 359 -CONECT 361 370 360 362 369 -CONECT 362 371 361 363 372 -CONECT 363 373 362 364 374 -CONECT 364 376 363 375 377 -CONECT 365 359 -CONECT 366 359 -CONECT 367 360 -CONECT 368 360 -CONECT 369 361 -CONECT 370 361 -CONECT 371 362 -CONECT 372 362 -CONECT 373 363 -CONECT 374 363 -CONECT 375 364 -CONECT 376 364 -CONECT 377 378 381 380 364 -CONECT 378 382 377 379 380 -CONECT 379 378 383 380 385 -CONECT 380 378 377 379 384 -CONECT 381 377 -CONECT 382 378 -CONECT 383 379 -CONECT 384 380 -CONECT 385 386 391 392 379 -CONECT 386 394 393 387 385 -CONECT 387 396 386 388 395 -CONECT 388 397 387 389 398 -CONECT 389 399 388 390 400 -CONECT 390 402 389 401 403 -CONECT 391 385 -CONECT 392 385 -CONECT 393 386 -CONECT 394 386 -CONECT 395 387 -CONECT 396 387 -CONECT 397 388 -CONECT 398 388 -CONECT 399 389 -CONECT 400 389 -CONECT 401 390 -CONECT 402 390 -CONECT 403 404 407 406 390 -CONECT 404 408 403 405 406 -CONECT 405 404 409 406 411 -CONECT 406 404 403 405 410 -CONECT 407 403 -CONECT 408 404 -CONECT 409 405 -CONECT 410 406 -CONECT 411 412 413 414 405 -CONECT 412 411 -CONECT 413 411 -CONECT 414 411 -CONECT 415 418 417 416 419 -CONECT 416 415 -CONECT 417 415 -CONECT 418 415 -CONECT 419 420 425 426 415 -CONECT 420 428 427 421 419 -CONECT 421 430 420 422 429 -CONECT 422 431 421 423 432 -CONECT 423 433 422 424 434 -CONECT 424 436 423 435 437 -CONECT 425 419 -CONECT 426 419 -CONECT 427 420 -CONECT 428 420 -CONECT 429 421 -CONECT 430 421 -CONECT 431 422 -CONECT 432 422 -CONECT 433 423 -CONECT 434 423 -CONECT 435 424 -CONECT 436 424 -CONECT 437 438 441 440 424 -CONECT 438 442 437 439 440 -CONECT 439 438 443 440 445 -CONECT 440 438 437 439 444 -CONECT 441 437 -CONECT 442 438 -CONECT 443 439 -CONECT 444 440 -CONECT 445 446 451 452 439 -CONECT 446 454 453 447 445 -CONECT 447 456 446 448 455 -CONECT 448 457 447 449 458 -CONECT 449 459 448 450 460 -CONECT 450 462 449 461 463 -CONECT 451 445 -CONECT 452 445 -CONECT 453 446 -CONECT 454 446 -CONECT 455 447 -CONECT 456 447 -CONECT 457 448 -CONECT 458 448 -CONECT 459 449 -CONECT 460 449 -CONECT 461 450 -CONECT 462 450 -CONECT 463 464 467 466 450 -CONECT 464 468 463 465 466 -CONECT 465 464 469 466 471 -CONECT 466 464 463 465 470 -CONECT 467 463 -CONECT 468 464 -CONECT 469 465 -CONECT 470 466 -CONECT 471 472 477 478 465 -CONECT 472 480 479 473 471 -CONECT 473 482 472 474 481 -CONECT 474 483 473 475 484 -CONECT 475 485 474 476 486 -CONECT 476 488 475 487 489 -CONECT 477 471 -CONECT 478 471 -CONECT 479 472 -CONECT 480 472 -CONECT 481 473 -CONECT 482 473 -CONECT 483 474 -CONECT 484 474 -CONECT 485 475 -CONECT 486 475 -CONECT 487 476 -CONECT 488 476 -CONECT 489 490 493 492 476 -CONECT 490 494 489 491 492 -CONECT 491 490 495 492 497 -CONECT 492 490 489 491 496 -CONECT 493 489 -CONECT 494 490 -CONECT 495 491 -CONECT 496 492 -CONECT 497 498 503 504 491 -CONECT 498 506 505 499 497 -CONECT 499 508 498 500 507 -CONECT 500 509 499 501 510 -CONECT 501 511 500 502 512 -CONECT 502 514 501 513 515 -CONECT 503 497 -CONECT 504 497 -CONECT 505 498 -CONECT 506 498 -CONECT 507 499 -CONECT 508 499 -CONECT 509 500 -CONECT 510 500 -CONECT 511 501 -CONECT 512 501 -CONECT 513 502 -CONECT 514 502 -CONECT 515 516 519 518 502 -CONECT 516 520 515 517 518 -CONECT 517 516 521 518 523 -CONECT 518 516 515 517 522 -CONECT 519 515 -CONECT 520 516 -CONECT 521 517 -CONECT 522 518 -CONECT 523 524 529 530 517 -CONECT 524 532 531 525 523 -CONECT 525 534 524 526 533 -CONECT 526 535 525 527 536 -CONECT 527 537 526 528 538 -CONECT 528 540 527 539 541 -CONECT 529 523 -CONECT 530 523 -CONECT 531 524 -CONECT 532 524 -CONECT 533 525 -CONECT 534 525 -CONECT 535 526 -CONECT 536 526 -CONECT 537 527 -CONECT 538 527 -CONECT 539 528 -CONECT 540 528 -CONECT 541 542 545 544 528 -CONECT 542 546 541 543 544 -CONECT 543 542 547 544 549 -CONECT 544 542 541 543 548 -CONECT 545 541 -CONECT 546 542 -CONECT 547 543 -CONECT 548 544 -CONECT 549 550 551 552 543 -CONECT 550 549 -CONECT 551 549 -CONECT 552 549 -END diff --git a/test/AmorphousBuilder2/log b/test/AmorphousBuilder2/log deleted file mode 100644 index 0cf72e5..0000000 --- a/test/AmorphousBuilder2/log +++ /dev/null @@ -1,82 +0,0 @@ - - --------- PPPPPP SSSSSS PPPPPP --------- - ----------------- PP PP SS PP PP ----------------- - ------------------------- PP PP SS PP PP ------------------------- - -------------------------------- PPPPPP SSSSS PPPPPP -------------------------------- - ------------------------- PP SS PP ------------------------- - ----------------- PP SS PP ----------------- - --------- PP SSSSSS PP --------- - --------------------------------------------------------------------------------------------------- - ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** - Polymer Structure Predictor (PSP) version = 1.0.0 - Developed at Ramprasad Group - Materials Science and Engineering, Georgia Institute of Technology, Atlanta, US - - Cite this work as: - H. Sahu, K-H. Shen, J. H. Montoya, H. Tran, R. Ramprasad, PSP: A python toolkit - for predicting 3D models of polymers, journal name, volume, page, 2022. - ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** - --------------------------------------------------------------------------------------------------- - AmorphousBuilder started... - ----------------------------------------------- INPUT --------------------------------------------- -| | ID | smiles | Mwt | Nunits | LeftCap | RightCap | define_BB | Loop | Num | NumConf | -|---:|:-----|:--------------------------------------|------:|:---------|:-----------------|:--------------|:------------|:-------|------:|----------:| -| 1 | test | A:[L1]CCCCCC[L2];B:[L1]C1C2C([L2])C12 | 0 | [5] | C(Cl)(Cl)(Cl)[*] | C(F)(F)(F)[*] | A-B | False | 4 | 1 | -{'numConfs': 2, 'numThreads': 0, 'randomSeed': 2, 'ExpTorsionAnglePref': False, 'BasicKnowledge': False} - - Additional information: - Number of models: 1 - Density (g/cm3): 0.65 - Tolerance distance (angstrom): 2.0 - Box type: Cubic - Output directory: amor_model/ - - - --------- PPPPPP SSSSSS PPPPPP --------- - ----------------- PP PP SS PP PP ----------------- - ------------------------- PP PP SS PP PP ------------------------- - -------------------------------- PPPPPP SSSSS PPPPPP -------------------------------- - ------------------------- PP SS PP ------------------------- - ----------------- PP SS PP ----------------- - --------- PP SSSSSS PP --------- - --------------------------------------------------------------------------------------------------- - ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** - Polymer Structure Predictor (PSP) version = 1.0.0 - Developed at Ramprasad Group - Materials Science and Engineering, Georgia Institute of Technology, Atlanta, US - - Cite this work as: - H. Sahu, K-H. Shen, J. H. Montoya, H. Tran, R. Ramprasad, PSP: A python toolkit - for predicting 3D models of polymers, journal name, volume, page, 2022. - ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** - --------------------------------------------------------------------------------------------------- - NetworkBuilder started... - ----------------------------------------------- INPUT --------------------------------------------- -| | ID | smiles | Mwt | Nunits | LeftCap | RightCap | define_BB | Loop | Num | NumConf | -|---:|:-----|:--------------------------------------|------:|:---------|:-----------------|:--------------|:------------|-------:|------:|----------:| -| 1 | test | A:[L1]CCCCCC[L2];B:[L1]C1C2C([L2])C12 | 0 | [5] | C(Cl)(Cl)(Cl)[*] | C(F)(F)(F)[*] | A-B | 0 | 4 | 1 | - - Additional information: - Output files: ['xyz', 'pdb', 'smi'] - Run short MD simulation: False - Intermolecular distance in POSCAR: 6 - Number of cores: All - Output Directory: amor_model/copolymer_models/ - Random seed: (None,) - - - Copolymer models building completed. - - ----------------------------------------------- OUTPUT -------------------------------------------- -| | ID | Result | -|---:|:-----|:---------| -| 1 | test | SUCCESS | - - Total run time (minutes): 0.29 - ------------------------------------- PSP TERMINATED NORMALLY ------------------------------------- - - Amorphous model building completed. - - Total run time (minutes): 0.59 - ------------------------------------- PSP TERMINATED NORMALLY ------------------------------------- -Couldn't generate multiple conformers ............ diff --git a/test/AmorphousBuilder2/output_NB.csv b/test/AmorphousBuilder2/output_NB.csv deleted file mode 100644 index ca3deaf..0000000 --- a/test/AmorphousBuilder2/output_NB.csv +++ /dev/null @@ -1,2 +0,0 @@ -,ID,Result -0,test,SUCCESS diff --git a/test/CopolymerBuilder/alternating.csv b/test/CopolymerBuilder/alternating.csv deleted file mode 100644 index 5eb009d..0000000 --- a/test/CopolymerBuilder/alternating.csv +++ /dev/null @@ -1,2 +0,0 @@ -ID,smiles,Mwt,CopolymerType,Nunits,LeftCap,RightCap,define_BB,Loop -test,A:[L1]CCCCCC[L2];C:[L1]C1CCC([L2])C1;D:[L1]C1C2C([L2])C12;B:[L1]c1ccc([L2])cc1,500,UserDefined,"[0.2,0.5,0.1,0.4]",C(Cl)(Cl)(Cl)[*],C(F)(F)(F)[*],A-B:C:D:B-D,False diff --git a/test/CopolymerBuilder/alternating_prev.csv b/test/CopolymerBuilder/alternating_prev.csv deleted file mode 100644 index af23b85..0000000 --- a/test/CopolymerBuilder/alternating_prev.csv +++ /dev/null @@ -1,2 +0,0 @@ -ID,smiles,Mwt,CopolymerType,Nunits,LeftCap,RightCap,define_BB,Loop -test,A:[L1]CCCCCC[L2];B:[L1]c1ccc([L2])cc1;C:[L1]C1CCC([L2])C1;D:[L1]C1C2C([L2])C12,0,UserDefined,"[2,5,9]",C(Cl)(Cl)(Cl)[*],C(F)(F)(F)[*],A-B:C:D,True diff --git a/test/CopolymerBuilder/copolymer.py b/test/CopolymerBuilder/copolymer.py deleted file mode 100644 index 69b1651..0000000 --- a/test/CopolymerBuilder/copolymer.py +++ /dev/null @@ -1,53 +0,0 @@ -import pandas as pd -import psp.CopolymerBuilder as cob - -# Test -#import os -#from openbabel import openbabel as ob -#obConversion = ob.OBConversion() - -#def GetSupportedOutputFormatOB(): -# list_Out_babel = obConversion.GetSupportedOutputFormat() -# list_babel = [] -# for i in list_Out_babel: -# list_babel.append(i.split('--')[0].strip()) -# return list_babel - -#obConversion.SetInFormat("xyz") -#mol = ob.OBMol() -#path_xyz = 'copolymer_models/test.xyz' -#obConversion.ReadFile(mol, path_xyz) - -#list_OB_output = ['gamin', 'XYZHGHG', 'pdb', 'poscar'] -#unitname = 'hari' -#output_dir = 'copolymer_models' - -#def GenOutputOB(unitname,OBMol,list_OB_output,output_dir): -# for i in list_OB_output: -# obConversion.SetOutFormat(i) -# OBMol.SetTitle("Generated by OpenBabel@PSP -- Output format: "+ i) -# out_filename = os.path.join(output_dir, unitname+'.'+i) -# obConversion.WriteFile(OBMol, out_filename) -# print(i, " DONE ") - -#GenOutputOB(unitname,mol,list_OB_output,output_dir) -# End Test -#exit() -df_smiles = pd.read_csv("alternating.csv") - -mol = cob.Builder( - df_smiles, - ID_col="ID", - SMILES_col="smiles", - LeftCap='LeftCap', - RightCap='RightCap', - Nunits_col='Nunits', - Mwt_col='Mwt', - Copoly_type_col='CopolymerType', - define_BB_col='define_BB', - OutDir='copolymer_models', - NCores=1, - #Output=['xyz','mol','opls','poscar','gaff','gamin','com'], - seed=1000 -) -results = mol.Build() \ No newline at end of file diff --git a/test/CopolymerBuilder/copolymer_models/test.xyz b/test/CopolymerBuilder/copolymer_models/test.xyz deleted file mode 100644 index fbe5529..0000000 --- a/test/CopolymerBuilder/copolymer_models/test.xyz +++ /dev/null @@ -1,100 +0,0 @@ -98 -work_dir/test/leftcap.xyz___work_dir/test_A/0.xyz__work_dir/test_A/0.xyz__work_dir/test_A/0.xyz__work_dir/test_A/0.xyz__work_dir/test_A/0.xyz_work_dir/test/rightcap.xyz -C 1.53722 -0.15797 -0.94050 -Cl 0.67009 1.18509 -1.73636 -Cl 3.14581 -0.35530 -1.68669 -Cl 0.59387 -1.62895 -1.29411 -C 2.23983 5.33624 -0.19430 -C 2.65037 5.01723 1.24865 -C 3.12391 3.55811 1.43347 -C 2.12982 2.51726 0.88381 -C 2.59089 1.08407 1.15525 -C 1.64533 -0.00533 0.59618 -H 1.38698 4.68055 -0.42271 -H 3.07463 5.11207 -0.89362 -H 3.46491 5.69764 1.57810 -H 1.77124 5.19435 1.89798 -H 4.09508 3.42192 0.90982 -H 3.28657 3.38847 2.52046 -H 1.12430 2.67098 1.33427 -H 2.08573 2.65608 -0.20654 -H 2.63380 0.95447 2.25931 -H 3.61508 0.92731 0.75617 -H 2.03188 -0.97100 0.98940 -H 0.63221 0.14888 1.00677 -C -2.13481 4.38838 -3.24913 -C -2.10272 5.89797 -3.56392 -C -0.70735 6.53743 -3.39525 -C -0.13867 6.34676 -1.98602 -C 1.21603 7.05445 -1.78535 -C 1.79874 6.79796 -0.37840 -H -1.90972 4.23318 -2.17626 -H -1.36928 3.86846 -3.86556 -H -2.41643 6.05988 -4.61821 -H -2.83033 6.41960 -2.90528 -H -0.00453 6.08803 -4.13083 -H -0.79617 7.62353 -3.61545 -H -0.86090 6.73954 -1.24203 -H -0.01618 5.26281 -1.83739 -H 1.05147 8.14720 -1.90603 -H 1.94981 6.72538 -2.55344 -H 2.68792 7.44693 -0.22446 -H 1.03435 7.07395 0.37947 -C -2.55316 0.24106 0.74851 -C -3.74938 -0.10777 -0.14999 -C -3.61906 0.37336 -1.60701 -C -3.51771 1.90053 -1.77552 -C -3.57919 2.26995 -3.27286 -C -3.51093 3.78218 -3.55532 -H -2.48901 1.34345 0.83180 -H -1.62013 -0.14361 0.28638 -H -3.85588 -1.21451 -0.18226 -H -4.67681 0.31515 0.29506 -H -2.73549 -0.10806 -2.08075 -H -4.53035 0.02040 -2.13849 -H -4.36994 2.38857 -1.25381 -H -2.56805 2.25256 -1.32458 -H -4.55253 1.90451 -3.66853 -H -2.76652 1.75664 -3.83182 -H -3.71473 3.93547 -4.63776 -H -4.30459 4.30304 -2.98172 -C -0.51829 4.21648 3.99185 -C -0.49080 3.13796 5.08256 -C -0.41347 1.70404 4.51503 -C -1.56074 1.38596 3.53943 -C -1.58857 -0.09277 3.13263 -C -2.72723 -0.40429 2.14179 -H -1.42130 4.04465 3.38466 -H 0.38119 4.11817 3.35195 -H 0.38488 3.30107 5.74775 -H -1.41473 3.23073 5.69496 -H 0.55728 1.55368 3.99287 -H -0.45633 1.00521 5.37872 -H -2.53283 1.63381 4.01912 -H -1.42706 2.00611 2.63306 -H -1.75464 -0.69590 4.05179 -H -0.61859 -0.40675 2.70373 -H -2.76368 -1.50735 2.00452 -H -3.69118 -0.08177 2.59257 -C -3.87421 6.38094 0.26112 -C -3.51643 7.72021 0.93404 -C -2.14539 7.72340 1.63887 -C -2.03659 6.64696 2.72617 -C -0.70426 6.72656 3.49304 -C -0.58423 5.63656 4.57943 -H -3.94941 5.57943 1.02534 -H -3.08564 6.10075 -0.46889 -H -3.50077 8.52245 0.16386 -H -4.30148 7.97181 1.68026 -H -1.34001 7.56862 0.89192 -H -2.00215 8.72506 2.09853 -H -2.87452 6.76284 3.44764 -H -2.11390 5.66701 2.22536 -H -0.64966 7.71925 3.99059 -H 0.15039 6.64679 2.78989 -H 0.34367 5.81699 5.16455 -H -1.45216 5.72353 5.26938 -C -5.22241 6.44633 -0.45956 -F -5.51600 5.20930 -0.99821 -F -5.17688 7.38170 -1.47849 -F -6.22577 6.78854 0.43053 diff --git a/test/CopolymerBuilder/homo.csv b/test/CopolymerBuilder/homo.csv deleted file mode 100644 index 7bf9811..0000000 --- a/test/CopolymerBuilder/homo.csv +++ /dev/null @@ -1,2 +0,0 @@ -ID,smiles,LeftCap,RightCap,Nunits,Mwt,Copolymer_type -test,A:[L1]CCCCCC[L2],C(Cl)(Cl)(Cl)[*],C(F)(F)(F)[*],[5],0,homo diff --git a/test/CopolymerBuilder/output_NB.csv b/test/CopolymerBuilder/output_NB.csv deleted file mode 100644 index ca3deaf..0000000 --- a/test/CopolymerBuilder/output_NB.csv +++ /dev/null @@ -1,2 +0,0 @@ -,ID,Result -0,test,SUCCESS diff --git a/test/DimerBuilder/BE_gamess.py b/test/DimerBuilder/BE_gamess.py deleted file mode 100755 index 3b2d6a0..0000000 --- a/test/DimerBuilder/BE_gamess.py +++ /dev/null @@ -1,42 +0,0 @@ -import numpy as np -import pandas as pd -import psp.BE_lib as BElib -import mmap -import io -import re -import os - -# inputs -HOME_DIR = os.getcwd() -input_xyz = os.path.join(HOME_DIR,'input-xyz') -MolA_name = 'A' -MolB_name = 'B' -cal_dir = os.path.join(HOME_DIR,'dft_calc_gamess') -N_dimer = 4 -gamess_path = "/home/hari/.soft/gamess/rungms" -scrach_dir = "/home/hari/test/gamessSRC" - -# Gamess input -basis = " $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END" -func_opt = " $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MULT=1 $END" -func_sp = " $CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=B3LYP MULT=1 $END" -disp = " $DFT DC=.TRUE. IDCVER=4 $END" -opt_par_constA = " $STATPT OPTTOL=0.0001 NSTEP=500 IFREEZ(1)=34,35,36,196,197,198 $END" -opt_par = " $STATPT OPTTOL=0.0001 NSTEP=500 $END" -mem = " $SYSTEM MWORDS=625 $END" - -keywords_MolA_opt = [basis,func_opt,opt_par,mem] -keywords_MolA_sp = [basis,func_sp,mem] - -keywords_MolB_opt = [basis,func_opt,opt_par,mem] -keywords_MolB_sp = [basis,func_sp,mem] - -keywords_MolAB_opt = [basis,func_opt,opt_par,mem] -keywords_MolAB_sp = [basis,func_sp,mem] - -keywords_dict = {"MolA_opt": keywords_MolA_opt, "MolA_sp": keywords_MolA_sp, "MolB_opt": keywords_MolB_opt, "MolB_sp": keywords_MolB_sp, "MolAB_opt": keywords_MolAB_opt, "MolAB_sp": keywords_MolAB_sp} - -BElib.gamess_cal(cal_dir=cal_dir,input_xyz=input_xyz,MolA_name=MolA_name,MolB_name=MolB_name,N_dimer=N_dimer, gamess_path=gamess_path, scrach_dir=scrach_dir, keywords_dict=keywords_dict) -Eb = BElib.get_bind_ener_gamess(cal_dir=cal_dir, MolA_name=MolA_name, MolB_name=MolB_name, N_dimer=N_dimer) -print(Eb) -Eb.to_csv("binding_energy_gamess.csv") diff --git a/test/DimerBuilder/BE_orca.py b/test/DimerBuilder/BE_orca.py deleted file mode 100755 index 28ceb0b..0000000 --- a/test/DimerBuilder/BE_orca.py +++ /dev/null @@ -1,26 +0,0 @@ -import numpy as np -import pandas as pd -import psp.BE_lib as BElib -import mmap -import io -import re -import os - -# inputs -HOME_DIR = os.getcwd() -input_xyz = os.path.join(HOME_DIR,'input-xyz') -MolA_name = 'A' -MolB_name = 'B' -cal_dir = os.path.join(HOME_DIR,'dft_calc_orca') -N_dimer = 4 -NCore = 8 -functional = "B3LYP/G" -basis_set = "6-31G(d,p)" -orca_extra_keywords = "D3BJ TightSCF grid5 NoFinalGrid ANGS" -charge = [0,0] # for molecules A and B -unpaired_elec = [0,0] - -BElib.orca_cal(cal_dir=cal_dir,input_xyz=input_xyz,MolA_name=MolA_name,MolB_name=MolB_name,N_dimer=N_dimer,functional=functional,basis_set=basis_set,charge=charge,unpaired_elec=unpaired_elec,orca_extra_keywords=orca_extra_keywords,NCore=NCore) -Eb = BElib.get_bind_ener_orca(cal_dir=cal_dir,MolA_name=MolA_name,MolB_name=MolB_name,N_dimer=N_dimer) -print(Eb) -Eb.to_csv("binding_energy_orca.csv") diff --git a/test/DimerBuilder/binding_energy.csv b/test/DimerBuilder/binding_energy.csv deleted file mode 100644 index 0915968..0000000 --- a/test/DimerBuilder/binding_energy.csv +++ /dev/null @@ -1,11 +0,0 @@ -,SN,BE (kcal/mol) -0,1,-2.6577988482666473 -1,2,-0.7480002839755091 -2,3,-0.7924180922786681 -3,4,-0.41639526982332625 -4,5,-0.42171256266005275 -5,6,-0.7656456669686935 -6,7,-4.269995525356135 -7,8,-2.312836917004872 -8,9,-0.7660612144864349 -9,10,-15.262400985352437 diff --git a/test/DimerBuilder/dimer_model.py b/test/DimerBuilder/dimer_model.py deleted file mode 100644 index 4784912..0000000 --- a/test/DimerBuilder/dimer_model.py +++ /dev/null @@ -1,13 +0,0 @@ -import pandas as pd -import psp.DimerBuilder as db - -input_data = pd.read_csv('input_DM.csv') -dim = db.Builder( - input_data, - ID_col="ID", - SMILES_col="smiles", - OutDir='dimer-xyz', - Ndimer=10, - ABdis=2.0, -) -results = dim.Build() diff --git a/test/DimerBuilder/input_DM.csv b/test/DimerBuilder/input_DM.csv deleted file mode 100644 index 807c0ea..0000000 --- a/test/DimerBuilder/input_DM.csv +++ /dev/null @@ -1,3 +0,0 @@ -ID,smiles -unitA, [*]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(F)C(F)(C(F)(F)(F))OC(F)(F)C(F)(F)S(=O)(=O)O)[*] -unitB, O([H])[H] diff --git a/test/NetworkBuilder/model_networks/test.xyz b/test/NetworkBuilder/model_networks/test.xyz deleted file mode 100644 index 33b35f3..0000000 --- a/test/NetworkBuilder/model_networks/test.xyz +++ /dev/null @@ -1,83 +0,0 @@ -81 -work_dir/test/0.xyz_work_dir/test/2.xyz_work_dir/test/1.xyz_work_dir/test/3.xyz -C -6.24353 -2.31931 0.59207 -C -5.15933 -1.79642 -0.35248 -C -5.11865 -0.24817 -0.32767 -C -4.38953 0.41544 -1.51930 -C -2.85411 0.24602 -1.62527 -C -2.07254 0.97186 -0.48920 -C -0.55010 0.69726 -0.58330 -C -0.16625 -0.59308 0.15090 -C 1.20168 -1.18926 -0.22848 -C 2.42086 -0.25639 -0.45725 -C 3.59023 -1.05193 -1.11463 -C 4.27436 -2.12100 -0.25035 -C 5.33380 -2.86739 -1.05789 -H -7.23994 -1.93181 0.28916 -H -6.28153 -3.42913 0.54598 -H -6.03637 -2.00902 1.63791 -H -5.42227 -2.14365 -1.37570 -H -4.74869 0.12528 0.65003 -H -6.17213 0.09628 -0.43192 -H -4.85457 0.00675 -2.44461 -H -4.61961 1.50219 -1.48723 -H -2.62596 -0.83368 -1.60037 -H -2.24353 2.06247 -0.60220 -H -2.43773 0.70173 0.52534 -H -0.22750 0.68222 -1.64270 -H 0.00873 1.52128 -0.09678 -H -0.24055 -0.38595 1.23064 -H -0.90010 -1.39574 -0.06216 -H 1.44038 -1.99147 0.50053 -H 1.02932 -1.68286 -1.21153 -H 2.12749 0.44838 -1.26732 -H 4.36666 -0.33164 -1.45594 -H 3.19268 -1.54624 -2.02936 -H 3.53122 -2.85978 0.11442 -H 4.78623 -1.64694 0.60848 -H 6.10920 -2.16094 -1.42423 -H 5.82239 -3.63119 -0.41727 -H 4.86768 -3.37887 -1.92721 -C -0.01339 1.55386 4.17288 -C 1.09479 1.59069 3.09478 -C 1.90244 0.24210 3.10137 -C 3.12214 0.07980 2.13443 -C 4.42323 0.62743 2.76748 -C 2.90220 0.66325 0.70086 -C 1.98933 2.85124 3.27595 -C 1.29029 4.22775 3.09502 -C 0.71412 4.38932 1.67363 -C 2.30930 5.34980 3.36227 -F 1.70794 6.59124 3.24657 -Cl -1.16378 0.20757 3.93760 -H 0.43796 1.47043 5.18456 -H -0.62450 2.47640 4.13888 -H 0.59235 1.66205 2.11779 -H 2.24650 0.01082 4.13350 -H 1.19165 -0.56449 2.84555 -H 3.33296 -1.00503 2.07205 -H 5.28788 0.37304 2.11750 -H 4.45142 1.71570 2.92378 -H 4.60022 0.14048 3.75038 -H 3.86159 1.09116 0.33545 -H 2.25522 1.55282 0.74875 -H 2.46939 2.80022 4.27808 -H 2.77410 2.84997 2.50369 -H 0.47323 4.34795 3.83423 -H 0.25288 5.39166 1.55133 -H -0.08048 3.64533 1.46979 -H 1.51632 4.27704 0.91118 -H 2.71480 5.25658 4.39203 -H 3.15591 5.29247 2.64368 -C -2.38969 0.80228 -2.97084 -C -2.56377 2.16440 -3.29506 -C -2.09985 2.67029 -4.51174 -C -1.45894 1.82682 -5.41969 -C -1.28442 0.47533 -5.11572 -C -1.74748 -0.03816 -3.89895 -H -3.04961 2.84383 -2.60742 -H -2.23347 3.71840 -4.74552 -H -1.09539 2.22341 -6.35910 -H -0.78413 -0.17548 -5.82047 -H -1.59250 -1.08617 -3.67814 -Br -3.48522 -2.61377 0.20150 diff --git a/test/NetworkBuilder/model_networks/test1.xyz b/test/NetworkBuilder/model_networks/test1.xyz deleted file mode 100644 index 9cdf927..0000000 --- a/test/NetworkBuilder/model_networks/test1.xyz +++ /dev/null @@ -1,122 +0,0 @@ -120 -work_dir/test1/1.xyz_work_dir/test1/0.xyz_work_dir/test1/2.xyz_work_dir/test1/3.xyz -C 4.86795 3.54334 -1.65440 -C 3.34435 3.63424 -1.64335 -C 2.79606 4.90547 -0.93138 -C 1.25865 5.06032 -1.10147 -C 0.39491 4.11176 -0.19694 -C 0.60075 2.56915 -0.04977 -C 0.32755 1.65746 -1.26520 -C -1.13442 1.26419 -1.67586 -C -1.91394 0.23252 -0.77107 -C -3.11275 0.64483 0.18063 -C -3.78835 -0.60995 0.80708 -C -4.41604 -1.62158 -0.17510 -C -5.49041 -1.00445 -1.07380 -H 5.32326 4.35681 -2.24010 -H 5.27122 3.56997 -0.62312 -H 5.17006 2.58952 -2.13931 -H 2.99489 3.61571 -2.69955 -H 2.99953 2.71282 -1.16757 -H 3.27136 5.74668 -1.45862 -H 3.09671 4.95934 0.13507 -H 1.06611 4.85977 -2.17783 -H 0.53013 4.47788 0.84527 -H -0.63460 4.32359 -0.49972 -H 1.63059 2.41692 0.31548 -H 0.00157 2.17924 0.79119 -H 0.84447 2.10316 -2.14120 -H 0.83614 0.69009 -1.05323 -H -1.76810 2.10063 -2.03532 -H -0.92650 0.68609 -2.60617 -H -1.18639 -0.41820 -0.23928 -H -2.41243 -0.42177 -1.51543 -H -3.89058 1.14770 -0.42588 -H -4.61629 -0.26663 1.46844 -H -3.05235 -1.14732 1.44445 -H -3.63971 -2.10433 -0.80196 -H -4.89400 -2.42402 0.42827 -H -5.05293 -0.24743 -1.75624 -H -6.28707 -0.53181 -0.46048 -H -5.94914 -1.79794 -1.70039 -C 4.71509 7.18655 -3.49758 -C 3.91348 7.25903 -4.78775 -C 2.41612 6.83700 -4.63745 -C 1.55520 7.16487 -5.88811 -C 0.02754 6.86998 -5.79883 -C -0.52565 5.74247 -4.91099 -C -2.08017 5.62332 -5.04784 -C -2.86730 6.97421 -5.05762 -C -4.35577 6.82950 -5.44311 -C -5.45406 6.80085 -4.34437 -C -6.81779 6.40916 -4.99458 -C -7.36234 7.38017 -6.06216 -C -7.69400 8.76257 -5.49400 -H 4.31079 7.88964 -2.74135 -H 5.76665 7.49120 -3.69134 -H 4.71000 6.16706 -3.10900 -H 4.02491 8.31813 -5.06846 -H 4.39387 6.62881 -5.56527 -H 1.97866 7.33639 -3.80154 -H 2.36563 5.75232 -4.40265 -H 1.97691 6.50941 -6.68210 -H -0.34683 6.76340 -6.84061 -H -0.43917 7.76500 -5.37805 -H -0.06394 4.76453 -5.16534 -H -0.27617 5.96842 -3.85653 -H -2.26686 5.14348 -6.03341 -H -2.45986 4.93975 -4.26181 -H -2.71920 7.60734 -4.15989 -H -2.45847 7.53579 -5.92168 -H -4.61003 7.72482 -6.05244 -H -4.44782 5.95681 -6.12557 -H -5.58330 7.82393 -3.93500 -H -7.60164 6.34642 -4.20781 -H -6.71803 5.39784 -5.44624 -H -6.66038 7.47817 -6.91495 -H -8.30602 6.94808 -6.46026 -H -6.78472 9.28051 -5.12841 -H -8.42341 8.66986 -4.66035 -H -8.14780 9.39112 -6.28835 -C -2.72725 1.58868 1.35367 -C -2.52756 3.01321 0.86219 -C -3.81093 3.79627 0.57209 -C -3.52890 4.85176 -0.50681 -C -4.67465 5.84280 -0.62198 -C -4.60127 6.66238 -1.91924 -C -5.17680 5.87597 -3.12813 -H -3.50506 1.63728 2.14789 -H -1.80414 1.18131 1.81821 -H -1.91483 3.60982 1.57235 -H -1.99803 2.89930 -0.06378 -H -4.17015 4.23733 1.52738 -H -4.61799 3.14963 0.16875 -H -3.37406 4.30604 -1.46423 -H -2.61164 5.43880 -0.28327 -H -4.60220 6.51722 0.26008 -H -5.66375 5.33771 -0.56968 -H -5.27663 7.52971 -1.75013 -H -3.57995 7.05928 -2.09680 -H -6.16127 5.52651 -2.74963 -H -4.62216 4.95838 -3.40995 -C 0.69437 6.52221 -0.82948 -C 1.53971 7.80607 -1.10311 -C 0.65832 9.03849 -1.47579 -C 0.28967 9.10455 -2.98464 -C 1.38914 9.79293 -3.87020 -C 1.09717 9.79334 -5.40568 -C 1.69187 8.66031 -6.32694 -H -0.26903 6.57191 -1.38269 -H 0.40615 6.63152 0.24165 -H 2.08370 8.01976 -0.15681 -H 2.32566 7.69348 -1.84201 -H 1.16417 9.99179 -1.21599 -H -0.26610 8.98514 -0.85817 -H 0.00540 8.09396 -3.29870 -H -0.62295 9.72937 -3.10475 -H 2.42418 9.45619 -3.67407 -H 1.36530 10.85413 -3.53764 -H 0.00194 9.90382 -5.55161 -H 1.53424 10.72490 -5.82762 -H 2.74938 8.89072 -6.53885 -H 1.21618 8.77858 -7.32482 diff --git a/test/NetworkBuilder/output_NB.csv b/test/NetworkBuilder/output_NB.csv deleted file mode 100644 index 4b4b7fb..0000000 --- a/test/NetworkBuilder/output_NB.csv +++ /dev/null @@ -1,3 +0,0 @@ -,ID,Result -0,test,SUCCESS -1,test1,SUCCESS diff --git a/test/NetworkBuilder/polymer_networks.py b/test/NetworkBuilder/polymer_networks.py deleted file mode 100644 index cfe4bee..0000000 --- a/test/NetworkBuilder/polymer_networks.py +++ /dev/null @@ -1,14 +0,0 @@ -import pandas as pd -import psp.NetworkBuilder as nb - -df_smiles = pd.read_csv("test1.csv") - -mol = nb.Builder( - df_smiles, - ID_col="ID", - SMILES_col="smi", - OutDir='model_networks', - NCores=1, -) -results = mol.Build() - diff --git a/test/NetworkBuilder/test1.csv b/test/NetworkBuilder/test1.csv deleted file mode 100644 index 730bd88..0000000 --- a/test/NetworkBuilder/test1.csv +++ /dev/null @@ -1,3 +0,0 @@ -ID,smi -test,CC(CCC(CCCCC(CCC)[L1])[L2])[L3].C1(=CC=CC=C1)[L2].C(C(CC(C)C[L1])CC(C)CF)Cl.Br[L3] -test1,CCCC(CCCCCC(CCC)[L1])[L2].CCCC(CCCCCC(CCC)[L3])[L4].C(CCCCCC[L1])[L3].C(CCCCCC[L2])[L4] diff --git a/test/NetworkBuilder/test2.csv b/test/NetworkBuilder/test2.csv deleted file mode 100644 index 20e4b8d..0000000 --- a/test/NetworkBuilder/test2.csv +++ /dev/null @@ -1,2 +0,0 @@ -ID,smi -test,CCC([L4])CCCC([L3])CCCC([L2])CCCC([L1])CC.CCC([L8])CCCC([L7])CCCC([L6])CCCC([L5])CC.[L1]CCCCC[L5].[L2]CCCCC[L6].[L3]CCCCC[L7].[L4]CCCCC[L8] diff --git a/test/NetworkBuilder/test3.csv b/test/NetworkBuilder/test3.csv deleted file mode 100644 index 656156c..0000000 --- a/test/NetworkBuilder/test3.csv +++ /dev/null @@ -1,2 +0,0 @@ -ID,smi -test,CCC([L4])CCCC([L3])CCCC([L2])CCCC([L1])CC.CCC([L8])CCCC([L7])CCCC([L6])CCCC([L5])CC.[L1]C#CC#CC#C[L5].[L2]C#CC#CC#C[L6].[L3]C#CC#CC#C[L7].[L4]C#CC#CC#C[L8] diff --git a/test/NetworkBuilder/test4.csv b/test/NetworkBuilder/test4.csv deleted file mode 100644 index 7dcf640..0000000 --- a/test/NetworkBuilder/test4.csv +++ /dev/null @@ -1,4 +0,0 @@ -ID,smi -test,[L1]C=CC=CC=CC=C[L2].[L2]C=CC=CC=CC=C[L3].[L3]C=CC=CC=CC=C[L4].[L4]C=CC=CC=CC=C[L1] - - diff --git a/test/NetworkBuilder/test5.csv b/test/NetworkBuilder/test5.csv deleted file mode 100644 index f81b71e..0000000 --- a/test/NetworkBuilder/test5.csv +++ /dev/null @@ -1,3 +0,0 @@ -ID,smi -test,[L1][L9]CCCCCCCCCC[L2][L10].[L2]CCCCCCCC[L3].[L3][L11]CCCCCCCCCC[L4][L12].[L4]CCCCCCCC[L1].[L5][L13]CCCCCCCCCC[L6][L14].[L6]CCCCCCCC[L7].[L7][L15]CCCCCCCCCC[L8][L16].[L8]CCCCCCCC[L5].[L9]CCCCCCCC[L13].[L10]CCCCCCCC[L14].[L11]CCCCCCCC[L15].[L12]CCCCCCCC[L16] -