some advancements

src/allocate.c

@@ -15,9 +15,15 @@ void freePDB(struct pdb_values* pdb){
 void freeDock(struct docking_results* dock_res){
     /* Free the docking interface */
     free(dock_res->listEner);
+    if(HEX){
+        free(dock_res->trans_X);
+        free(dock_res->trans_Y);
+        free(dock_res->trans_Z);
+    }else{
         free(dock_res->distCenters);
         free(dock_res->theta);
         free(dock_res->phi);
+    }
     free(dock_res->alpha);
     free(dock_res->beta);
     free(dock_res->gamma);
@@ -114,21 +120,6 @@ struct docking_results* allocate_dockingResults(int nbConf){
             exit(EXIT_FAILURE);
         }
     }
-    dock_res->distCenters = malloc((2*nbConf)*sizeof(float));
-    if(dock_res->distCenters == NULL){
-        perror("malloc");
-        exit(EXIT_FAILURE);
-    }
-    dock_res->theta = malloc((2*nbConf)*sizeof(float));
-    if(dock_res->theta == NULL){
-        perror("malloc");
-        exit(EXIT_FAILURE);
-    }
-    dock_res->phi = malloc((2*nbConf)*sizeof(float));
-    if(dock_res->phi == NULL){
-        perror("malloc");
-        exit(EXIT_FAILURE);
-    }
 
     for(i=0;i<nbConf;i++){
         dock_res->listEner[i]    = 0;
@@ -138,9 +129,9 @@ struct docking_results* allocate_dockingResults(int nbConf){
         dock_res->gamma[i]       = 0;
         dock_res->t_conf[i]      = 0;
         if(HEX){
-            dock_res->trans_X    = 0;
-            dock_res->trans_Y    = 0;
-            dock_res->trans_Z    = 0;
+            dock_res->trans_X[i]    = 0;
+            dock_res->trans_Y[i]    = 0;
+            dock_res->trans_Z[i]    = 0;
         }else{
             dock_res->distCenters[i] = 0;
             dock_res->theta[i]       = 0;

src/fileIO.c

@@ -50,6 +50,7 @@ struct docking_results* getDataForComplex(){
     }else if(HEX){
         for(i=0;i<NB_HEADER_LINE_HEX;i++){
             getline(&buf,&len,condFile_stream);
+            printf("%s\n",buf);
         }
     }
 
@@ -64,7 +65,7 @@ struct docking_results* getDataForComplex(){
         if(MAXDo){ /* First MAXDo format */
             rc = fscanf(condFile_stream,"%d %d",&idConf,&buf4);
         }else if(HEX){
-            rc = fscanf(condFile_stream,"%d %d",&buf4,&idConf);
+            rc = fscanf(condFile_stream,"%d %d %f %f",&buf4,&idConf,&buf3,&buf3);
         }else{
             /* Else, that means that we have a format where
              * values for distance between center follows directly
@@ -89,7 +90,7 @@ struct docking_results* getDataForComplex(){
             rc = fscanf(condFile_stream,"%f %f %f %f %f %f",&dock_res->distCenters[idConf],&dock_res->theta[idConf],&dock_res->phi[idConf],&dock_res->alpha[idConf],&dock_res->beta[idConf],&dock_res->gamma[idConf]);
         }
         // TODO : Is this necessary for HEX ?
-        rc = getline(&buf,&len,condFile_stream); /* Get rid of the rest of the line */
+        /* rc = getline(&buf,&len,condFile_stream); /1* Get rid of the rest of the line *1/ */
 
         /* theta and phi angles are written in Radian already
          * However that is not the case for alpha, beta and gamma angles

src/param.c

@@ -54,6 +54,7 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
     target_conf     = -1;
     HCMD2           = 0;
     MAXDo           = 0;
+    HEX             = 0;
     complexPDB      = 0;
     doNotOutputINT  = 0;
     clash           = 0;

src/struct.h

@@ -17,7 +17,7 @@
                                              * two residues are in contact */
 #define DIST_FOR_CLASH 2           /* Distance in Angstrom under which we consider
                                     * the contact is a clash */
-#define NB_HEADER_LINE_HEX 5        /* Number of header lines at the top of a hex docking file */
+#define NB_HEADER_LINE_HEX 12        /* Number of header lines at the top of a hex docking file */
 
 /* This is the format of a line in a PDB file */
 #define FORMAT_LINE_PDB "ATOM  %5d  %3s %3s %c%5s   %8.3f%8.3f%8.3f\n"