modif clash system : per res

src/INTBuilder.c

@@ -112,7 +112,7 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
      * final quadratic complexity
      */
 
-    int i = 0, j = 0, k = 0, l = 0;
+    int i = 0, j = 0, k = 0, l = 0, isClashed = 0;
     int oldCandL = -1, oldCandR = -1;
     float x1 = 0, y1 = 0, z1 = 0;
     float x2 = 0, y2 = 0, z2 = 0;
@@ -194,6 +194,7 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
 
     /* For each candidate residue of the receptor */
     for(i=0;i<nbCandR;i++){
+        isClashed = 0;
         for(j=0;j<t_candidateR[i]->nbAtom;j++){
             x1 = t_candidateR[i]->x[j];
             y1 = t_candidateR[i]->y[j];
@@ -208,8 +209,9 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int confID){
 
                     dist = sqrt((x1-x2)*(x1-x2) + (y1-y2)*(y1-y2) + (z1-z2)*(z1-z2));
                     if(dist < DIST_FOR_CLASH){
-                        if(!force)
+                        if(!force && !isClashed)
                             clash++;
+                        isClashed = 1;
                         if(clash >= TOO_MANY_CLASHES){
                             break;
                         }

src/struct.h

@@ -11,7 +11,7 @@
 
 #define COEF_DEGREE_TO_RADIAN 0.017453293   /* Coefficient to convert degrees to radians */
 #define NB_MAX_ATOM_PER_RES 100              /* No residue has more atoms than that */
-#define TOO_MANY_CLASHES 40                /* If not forcing, program will skip conformation after
+#define TOO_MANY_CLASHES 20                /* If not forcing, program will skip conformation after
                                             * this number of clashes */
 #define DIST_FOR_CONTACT 5                 /* Distance under which we consider
                                              * two residues are in contact */