modif main complete

src/INTBuilder.c

@@ -284,6 +284,7 @@ int main(int argc, char** argv){
     struct pdb_values* pdbL = NULL;
     struct pdb_values* pdbR = NULL;
     struct pdb_values* newPDB = NULL;
+    struct pdb_values* newPDB_R = NULL;
     struct docking_results* dock_res = NULL;
     float dalpha = 0, dbeta = 0, dgamma = 0;
 
@@ -340,6 +341,12 @@ int main(int argc, char** argv){
                                 dock_res->trans_Y[target_conf],dock_res->trans_Z[target_conf],
                                 dock_res->alpha[target_conf],dock_res->beta[target_conf],
                                 dock_res->gamma[target_conf]);
+        }else if(ATTRACT){
+            /* For the ligand */
+            newPDB = rotate_ATTRACT(pdbL,newPDB,dock_res,target_conf,0);
+
+            /*For the receptor */
+            newPDB_R = rotate_ATTRACT(pdbR,newPDB,dock_res,target_conf,1);
         }else{
             newPDB = rotate_global(pdbL,pdbR,newPDB,dock_res->distCenters[target_conf],
                                 dock_res->theta[target_conf],dock_res->phi[target_conf],
@@ -348,14 +355,20 @@ int main(int argc, char** argv){
 
         /* Write the number of the conformation and get the interface */
         if(!doNotOutputINT){
-            getInterface(pdbR,newPDB,target_conf);
+            if(ATTRACT){
+                getInterface(newPDB_R,newPDB,target_conf);
+            }else{
+                getInterface(pdbR,newPDB,target_conf);
+            }
         }
 
         if(constructPDB){
             writePDB(newPDB, ligand,target_conf);
         }
         freePDB(newPDB);
-        newPDB = NULL;
+        freePDB(newPDB_R);
+        newPDB   = NULL;
+        newPDB_R = NULL;
     }else{ /* For all conformations */
         for(i=1;i<=dock_res->nbConf;i++){
 
@@ -390,6 +403,12 @@ int main(int argc, char** argv){
                                     dock_res->trans_Y[i],dock_res->trans_Z[i],
                                     dock_res->alpha[i],dock_res->beta[i],
                                     dock_res->gamma[i]);
+            }else if(ATTRACT){
+                /* For the ligand */
+                newPDB = rotate_ATTRACT(pdbL,newPDB,dock_res,target_conf,0);
+
+                /*For the receptor */
+                newPDB_R = rotate_ATTRACT(pdbR,newPDB,dock_res,target_conf,1);
             }else{
                 newPDB = rotate_global(pdbL,pdbR,newPDB,dock_res->distCenters[i],
                                     dock_res->theta[i],dock_res->phi[i],
@@ -398,7 +417,11 @@ int main(int argc, char** argv){
 
             /* Write the number of the conformation and get the interface */
             if(!doNotOutputINT){
-                getInterface(pdbR,newPDB,i);
+                if(ATTRACT){
+                    getInterface(newPDB_R,newPDB,i);
+                }else{
+                    getInterface(pdbR,newPDB,i);
+                }
             }
 
             if(constructPDB){
@@ -406,7 +429,9 @@ int main(int argc, char** argv){
             }
         }
         freePDB(newPDB);
-        newPDB = NULL;
+        freePDB(newPDB_R);
+        newPDB   = NULL;
+        newPDB_R = NULL;
     }
 
     freePDB(pdbL);

src/rotation.h

@@ -17,6 +17,8 @@ struct pdb_values* rotate_ZDOCK_init(struct pdb_values* pdb, struct pdb_values*
 
 struct pdb_values* rotate_ZDOCK(struct pdb_values* pdb, struct pdb_values* newPDB, float trans_X, float trans_Y, float trans_Z, float alpha, float beta, float gamma);
 
+struct pdb_values* rotate_ATTRACT(struct pdb_values* pdb, struct pdb_values* newPDB, struct docking_results* dock_res, int target_conf, int isRec);
+
 void init_ZDOCK(struct pdb_values** pdbL_addr);
 
 void rotateAtom (float oldX, float oldY, float oldZ,