modif name of output. Only one file per run

src/INTBuilder.c

@@ -170,31 +170,20 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int numConf)
         }
     }
 
-    FILE* ligOut = NULL;
-    FILE* recOut = NULL;
-    char buf[500];
-
-    sprintf(buf,"%s/%s-%s_lig_%d_dockinter.txt",outputDir,receptor,ligand,numConf);
-    ligOut = fopen(buf,"w");
     for(i=0;i<nbCandL;i++){
         if(t_candidateL[i]->isCandidate == 1)
-            fprintf(ligOut,"%s %s %c\n",t_candidateL[i]->resName,t_candidateL[i]->idRes,t_candidateL[i]->chain);
+            fprintf(outputFile_lig,"%s %s %c\n",t_candidateL[i]->resName,t_candidateL[i]->idRes,t_candidateL[i]->chain);
     }
-    fclose(ligOut);
-    sprintf(buf,"%s/%s-%s_rec_%d_dockinter.txt",outputDir,receptor,ligand,numConf);
-    recOut = fopen(buf,"w");
     for(i=0;i<nbCandR;i++){
         if(t_candidateR[i]->isCandidate == 1)
-            fprintf(recOut,"%s %s %c\n",t_candidateR[i]->resName,t_candidateR[i]->idRes,t_candidateR[i]->chain);
+            fprintf(outputFile_rec,"%s %s %c\n",t_candidateR[i]->resName,t_candidateR[i]->idRes,t_candidateR[i]->chain);
     }
-    fclose(recOut);
 
     
     free(t_candidateL);
     free(t_candidateR);
 }
 
-//void writeInterface(struct )
 
 
 struct docking_results* getDataForComplex(){

src/allocate.c

@@ -135,6 +135,8 @@ void free_argLine(){
     free(pdbDir);
     free(receptor);
     free(ligand);
+    fclose(outputFile_rec);
+    fclose(outputFile_lig);
 
     if(constructPDB){
         free(outputPDB);

src/param.c

@@ -10,7 +10,7 @@ void print_usage() {
     printf("Usage: \n"
     "Mandatory\n"
     "=========\n\n"
-    "<-dockingFile>        MAXDo file that needs to be analysed\n"
+    "<-dockingFile>     MAXDo file that needs to be analysed\n"
     "<-pdbDir>          PDB directory containing the name of the receptor/ligand .pdb\n"
     "<-rec>             name of the receptor\n"
     "<-lig>             name of the ligand\n"
@@ -27,6 +27,7 @@ void print_usage() {
 
 struct argLine* parseLineOfArgument(int argc, char** argv){
     int i = 0, print_help = 0;
+    char buf[500];
     struct argLine* paramVals = NULL;
 
 
@@ -41,6 +42,8 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
     pdbDir          = NULL;
     receptor        = NULL;
     ligand          = NULL;
+    outputFile_rec  = NULL;
+    outputFile_lig  = NULL;
 
     for(i=1; i<argc; i++){
         if(strcmp(argv[i],"-dockingFile") == 0){
@@ -152,5 +155,35 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
         strcpy(outputPDB,"./");
     }
 
+    if(target_conf > 0){
+        sprintf(buf,"%s/%s-%s_rec_%d_dockinter.txt",outputDir,receptor,ligand,target_conf);
+        outputFile_rec = fopen(buf,"w");
+        if(outputFile_rec == NULL){
+            perror("fopen");
+            exit(EXIT_FAILURE);
+        }
+
+        sprintf(buf,"%s/%s-%s_lig_%d_dockinter.txt",outputDir,receptor,ligand,target_conf);
+        if(outputFile_lig == NULL){
+            perror("fopen");
+            exit(EXIT_FAILURE);
+        }
+        outputFile_lig = fopen(buf,"w");
+    }else{
+        sprintf(buf,"%s/%s-%s_rec_dockinter.txt",outputDir,receptor,ligand);
+        outputFile_rec = fopen(buf,"w");
+        if(outputFile_rec == NULL){
+            perror("fopen");
+            exit(EXIT_FAILURE);
+        }
+
+        sprintf(buf,"%s/%s-%s_lig_dockinter.txt",outputDir,receptor,ligand);
+        if(outputFile_lig == NULL){
+            perror("fopen");
+            exit(EXIT_FAILURE);
+        }
+        outputFile_lig = fopen(buf,"w");
+    }
+
     return paramVals;
 }

src/struct.h

@@ -20,6 +20,8 @@ char*   ligand;
 char*   dockingFile;
 char*   outputDir;
 char*   outputPDB;
+FILE*   outputFile_rec;
+FILE*   outputFile_lig;
 #define CDR 0.017453293
 #define NB_MAX_ATOM_PER_RES 20
 #define DIST_FOR_CONTACT 10