bugfix for atomRes interface

src/INTBuilder.c

@@ -172,12 +172,18 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
      */
     for(i=0;i<nbCandR;i++){
         t_candidateR[i]->isCandidate = 0;
+        for(j=0;j<t_candidateR[i]->nbAtom;j++){
+            t_candidateR[i]->isAtomCandidate[j] = 0;
+        }
     }
     /* The first nbCandL values of t_candidateL correspond to the possible candidates
      * for the ligand
      */
     for(i=0;i<nbCandL;i++){
         t_candidateL[i]->isCandidate = 0;
+        for(j=0;j<t_candidateL[i]->nbAtom;j++){
+            t_candidateL[i]->isAtomCandidate[j] = 0;
+        }
     }
 
     /* Don't worry for that, this is only O(n^2) over the remaining
@@ -195,10 +201,6 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
 
             /* For each candidate residue of the ligand */
             for(k=0;k<nbCandL;k++){
-                /* If both the residues we are looking at are already selected */
-                if(force && t_candidateL[k]->isCandidate && t_candidateR[i]->isCandidate){
-                    continue;
-                }
                 for(l=0;l<t_candidateL[k]->nbAtom;l++){
                     x2 = t_candidateL[k]->x[l];
                     y2 = t_candidateL[k]->y[l];
@@ -211,7 +213,6 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
                         if(clash >= TOO_MANY_CLASHES){
                             break;
                         }
-                        continue;
                     }
                     if(dist <= DIST_FOR_CONTACT){
                         t_candidateR[i]->isCandidate = 1;