bugfix : checking if conformation really exists

src/INTBuilder.c

@@ -286,6 +286,11 @@ int main(int argc, char** argv){
     }else{ /* For all conformations */
         for(i=1;i<dock_res->nbConf;i++){
 
+            if(dock_res->t_conf[i] == 0){
+                /* No conformation was found for this index */
+                continue;
+            }
+
             /* compute the rotation angles dalpha, dbeta and dgamma
              * from the angles alpha and beta of the CA 1 and the
              * angle gamma computed after rotation of alpha and beta

src/allocate.c

@@ -21,6 +21,7 @@ void freeDock(struct docking_results* dock_res){
     free(dock_res->alpha);
     free(dock_res->beta);
     free(dock_res->gamma);
+    free(dock_res->t_conf);
     free(dock_res);
     dock_res = NULL;
 }
@@ -45,6 +46,7 @@ struct docking_results* allocate_dockingResults(int nbConf){
     dock_res->alpha       = NULL;
     dock_res->beta        = NULL;
     dock_res->gamma       = NULL;
+    dock_res->t_conf      = NULL;
 
     dock_res->listEner = malloc((2*nbConf)*sizeof(float));
     if(dock_res->listEner == NULL){
@@ -82,6 +84,12 @@ struct docking_results* allocate_dockingResults(int nbConf){
         exit(EXIT_FAILURE);
     }
 
+    dock_res->t_conf = malloc((2*nbConf)*sizeof(int));
+    if(dock_res->t_conf == NULL){
+        perror("malloc");
+        exit(EXIT_FAILURE);
+    }
+
     for(i=0;i<nbConf;i++){
         dock_res->listEner[i]    = 0;
         dock_res->distCenters[i] = 0;
@@ -90,6 +98,7 @@ struct docking_results* allocate_dockingResults(int nbConf){
         dock_res->alpha[i]       = 0;
         dock_res->beta[i]        = 0;
         dock_res->gamma[i]       = 0;
+        dock_res->t_conf[i]      = 0;
     }
 
 

src/fileIO.c

@@ -54,6 +54,9 @@ struct docking_results* getDataForComplex(){
             rc = fscanf(condFile_stream,"%d %d",&idConf,&buf4);
         }
 
+        /* We confirm that this conformation exists in the MAXDo file */
+        dock_res->t_conf[idConf] = 1;
+
         /* This happens when we arrive on the last line */
         if(prevID == idConf){
             break;

src/struct.h

@@ -69,10 +69,11 @@ struct docking_results {
     float*              distCenters;    /* Distance between the center of the receptor and of the ligand */
     float*              theta;          /* theta angle for the center of the ligand */
     float*              phi;            /* phi angle for the center of the ligand */
-    float*              alpha;          /* */
-    float*              beta;
-    float*              gamma;
-    int                 nbConf;
+    float*              alpha;          /* alpha angle */
+    float*              beta;           /* beta angle */
+    float*              gamma;          /* Gamma angle */
+    int*                t_conf;         /* 1 for a conformation position if it exists, 0 otherwise */
+    int                 nbConf;         /* Number of conformations */
 };
 
 #endif