advanced_run_scripts.py

from main_conversion import single_conversion, serial_conversion
from UFF4MOF_construction import UFF4MOF
from UFF_construction import UFF
from Dreiding_construction import Dreiding
from zeoliteFFs_construction import MZHB
from ZIFFF_construction import ZIFFF
import glob
import os

def test_run():

    optional_arguments = {'force_field':UFF4MOF, 
                      'ff_string':'UFF4MOF', 
                      'small_molecule_force_field':None, 
                      'charges':True,
                      'replication':'', 
                      'read_cifs_pymatgen':False,
                      'add_molecule':None,
                      'small_molecule_file':None}

    #optional_arguments = {'force_field':UFF4MOF, 
    #                     'ff_string':'UFF4MOF', 
    #                     'small_molecule_force_field':'TIP4P', 
    #                     'charges':False,
    #                     'replication':'1x1x1', 
    #                     'read_cifs_pymatgen':False,
    #                     'add_molecule':('water','TIP3P_long',0)}

    #optional_arguments = {'force_field':UFF4MOF, 
    #                 'ff_string':'UFF4MOF', 
    #                 'small_molecule_force_field':'Ions', 
    #                 'charges':False,
    #                 'replication':'', 
    #                 'read_cifs_pymatgen':False,
    #                 'add_molecule':None}

    serial_conversion('unopt_cifs', **optional_arguments)
    #serial_conversion('check_cifs', **optional_arguments)

def multiple_sm_loadings(direc):

    cifs = glob.glob(direc + os.sep + '*.cif')
    pdbs = glob.glob(direc + os.sep + '*.pdb')

    pairs = []

    for cif in cifs:
        for pdb in pdbs:

            cifname = cif.split('/')[-1].split('.')[0]
            pdbname = pdb.split('/')[-1].split('.')[0]

            if cifname == pdbname:

                pairs.append((cif, pdb))

    for pair in pairs:

        OA = {'force_field':UFF4MOF, 
              'ff_string':'UFF4MOF', 
              'small_molecule_force_field':'TIP4P_2005_long', 
              'charges':True,
              'replication':'', 
              'read_cifs_pymatgen':False,
              'add_molecule':None,
              'small_molecule_file':pair[1].split('/')[-1]}

        single_conversion(pair[0], **OA)

if __name__ == '__main__':

    test_run()
    #multiple_sm_loadings('unopt_cifs')
    pass