modif bug analyse complex

.gitignore

 .*.swo
 .*.swp
+.*.swn
 src/.*.swo
 src/.*.swp
+src/.*.swn
+
+INTBuilder

src/INTBuilder.c

@@ -511,7 +511,9 @@ int main(int argc, char** argv){
     fflush(stdout);
 
     /* Get all the docking informations regarding our complex */
+    if(!complexPDB){
         dock_res = getDataForComplex();
+    }
 
     /* Get the PDB structure for the receptor and the ligand */
     pdbR = readPDB(receptor);
@@ -522,8 +524,19 @@ int main(int argc, char** argv){
      */
     getAnglesFromCA1andCA5_sophie(pdbL,&alpha,&beta,&gamma);
 
+    if(complexPDB){    /* If we are building for a given complex, no rotation */
+        /* Write the number of the conformation and get the interface */
+        fprintf(outputFile_lig,"%d ",i);
+        fprintf(outputFile_rec,"%d ",i);
+        getInterface(pdbR,pdbL);
+        fprintf(outputFile_lig,"\n");
+        fprintf(outputFile_rec,"\n");
+
+        if(constructPDB){
+            writePDB(newPDB, ligand,target_conf);
+        }
 
-    if(target_conf > 0){    /* If we are building a specific conformation */
+    }else if(target_conf > 0){    /* If we are building a specific conformation */
         dalpha = dock_res->alpha[target_conf] - alpha;
         dbeta  = dock_res->beta[target_conf]  - beta;
         dgamma = dock_res->gamma[target_conf] - gamma;
@@ -544,18 +557,6 @@ int main(int argc, char** argv){
         }
         freePDB(newPDB);
         newPDB = NULL;
-    }else if(complexPDB){    /* If we are building for a given complex, no rotation */
-
-        /* Write the number of the conformation and get the interface */
-        fprintf(outputFile_lig,"%d ",i);
-        fprintf(outputFile_rec,"%d ",i);
-        getInterface(pdbR,pdbL);
-        fprintf(outputFile_lig,"\n");
-        fprintf(outputFile_rec,"\n");
-
-        if(constructPDB){
-            writePDB(newPDB, ligand,target_conf);
-        }
     }else{ /* For all conformations */
         for(i=1;i<dock_res->nbConf;i++){
 
@@ -592,6 +593,7 @@ int main(int argc, char** argv){
 
     freePDB(pdbL);
     freePDB(pdbR);
+    if(!complexPDB)
         freeDock(dock_res);
     free_argLine();
 

src/allocate.c

@@ -142,13 +142,16 @@ void free_argLine(){
      * start of the program
      */
     free(outputDir);
-    free(dockingFile);
     free(pdbDir);
     free(receptor);
     free(ligand);
     fclose(outputFile_rec);
     fclose(outputFile_lig);
 
+    if(!complexPDB){
+        free(dockingFile);
+    }
+
     if(constructPDB){
         free(outputPDB);
     }