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Fixed ANM testing
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oliserand committed Oct 23, 2023
1 parent fff11c4 commit ffaf148
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Showing 3 changed files with 7 additions and 5 deletions.
2 changes: 2 additions & 0 deletions .gitignore
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Expand Up @@ -9,3 +9,5 @@ out_pca_test_trj\.xtc/
.DS_Store

data/.DS_Store

src/ANM
8 changes: 4 additions & 4 deletions src/ANM.cpp
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Expand Up @@ -36,10 +36,10 @@ using namespace std;
using namespace alglib;


int countAtoms()//counts Carbon Atoms (Beta carbons for all residues but Alpha carbons for Glycine)
{
vector< vector<int> > row;
}//countAtoms
//int countAtoms()//counts Carbon Atoms (Beta carbons for all residues but Alpha carbons for Glycine)
//{
// vector< vector<int> > row;
//}//countAtoms


vector< vector<double> > getCoOrds(string pdbInput,string atype)// gets the x,y,z cordinates for all the carbon atoms in PDB file. Returns 3 X numAtoms Matrix
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2 changes: 1 addition & 1 deletion tests/test_anm.sh
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Expand Up @@ -10,7 +10,7 @@ cd ../src

./coarseGrain.py --pdb ../tests/${prot}.pdb --cg 4 --atomType CB --outdir ../output/

g++ -I cpp/src/ ANM.cpp -o ANM
g++ -I ../src/cpp/src/ ../src/ANM.cpp -o ../src/ANM

../src/ANM --pdb ../output/ComplexCG4.pdb --cutoff 24 --atomType CB

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