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INTBuilder
Commit cf37830c by Chloe Dequeker
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consider HETATM for the interface

parent 356b0acf
Showing with 0 additions and 5 deletions
src/INTBuilder.c
...@@ -34,7 +34,6 @@ void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, str ...@@ -34,7 +34,6 @@ void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, str
centerZ = pdb2->centerZ; centerZ = pdb2->centerZ;
for(i=0;i<nbCandInit1;i++){ for(i=0;i<nbCandInit1;i++){
if(t_candid1[i]->isHET) continue;
for(j=0;j<t_candid1[i]->nbAtom;j++){ for(j=0;j<t_candid1[i]->nbAtom;j++){
x = t_candid1[i]->x[j]; x = t_candid1[i]->x[j];
y = t_candid1[i]->y[j]; y = t_candid1[i]->y[j];
...@@ -56,7 +55,6 @@ void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, str ...@@ -56,7 +55,6 @@ void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, str
farthestY = t_candid1[idxCand]->y[idxAtom]; farthestY = t_candid1[idxCand]->y[idxAtom];
farthestZ = t_candid1[idxCand]->z[idxAtom]; farthestZ = t_candid1[idxCand]->z[idxAtom];
for(i=0;i<nbCandInit2;i++){ for(i=0;i<nbCandInit2;i++){
if(t_candid2[i]->isHET) continue;
for(j=0;j<t_candid2[i]->nbAtom;j++){ for(j=0;j<t_candid2[i]->nbAtom;j++){
x = t_candid2[i]->x[j]; x = t_candid2[i]->x[j];
y = t_candid2[i]->y[j]; y = t_candid2[i]->y[j];
...@@ -80,7 +78,6 @@ void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, str ...@@ -80,7 +78,6 @@ void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, str
*nbCand1 = 0; *nbCand1 = 0;
for(i=0;i<nbCandInit1;i++){ for(i=0;i<nbCandInit1;i++){
if(t_candid1[i]->isHET) continue;
for(j=0;j<t_candid1[i]->nbAtom;j++){ for(j=0;j<t_candid1[i]->nbAtom;j++){
x = t_candid1[i]->x[j]; x = t_candid1[i]->x[j];
...@@ -202,7 +199,6 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){ ...@@ -202,7 +199,6 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
/* For each candidate residue of the receptor */ /* For each candidate residue of the receptor */
for(i=0;i<nbCandR;i++){ for(i=0;i<nbCandR;i++){
isClashed = 0; isClashed = 0;
if(t_candidateR[i]->isHET) continue;
for(j=0;j<t_candidateR[i]->nbAtom;j++){ for(j=0;j<t_candidateR[i]->nbAtom;j++){
x1 = t_candidateR[i]->x[j]; x1 = t_candidateR[i]->x[j];
y1 = t_candidateR[i]->y[j]; y1 = t_candidateR[i]->y[j];
...@@ -210,7 +206,6 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){ ...@@ -210,7 +206,6 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
/* For each candidate residue of the ligand */ /* For each candidate residue of the ligand */
for(k=0;k<nbCandL;k++){ for(k=0;k<nbCandL;k++){
if(t_candidateL[k]->isHET) continue;
for(l=0;l<t_candidateL[k]->nbAtom;l++){ for(l=0;l<t_candidateL[k]->nbAtom;l++){
x2 = t_candidateL[k]->x[l]; x2 = t_candidateL[k]->x[l];
y2 = t_candidateL[k]->y[l]; y2 = t_candidateL[k]->y[l];
......
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