do not output docking interface option

src/INTBuilder.c

@@ -577,11 +577,13 @@ int main(int argc, char** argv){
                                 dalpha, dbeta, dgamma, dock_res, i);
 
             /* Write the number of the conformation and get the interface */
-            fprintf(outputFile_lig,"%d ",i);
-            fprintf(outputFile_rec,"%d ",i);
-            getInterface(pdbR,newPDB);
-            fprintf(outputFile_lig,"\n");
-            fprintf(outputFile_rec,"\n");
+            if(!doNotOutputINT){
+                fprintf(outputFile_lig,"%d ",i);
+                fprintf(outputFile_rec,"%d ",i);
+                getInterface(pdbR,newPDB);
+                fprintf(outputFile_lig,"\n");
+                fprintf(outputFile_rec,"\n");
+            }
 
             if(constructPDB){
                 writePDB(newPDB, ligand,i);

src/allocate.c

@@ -145,8 +145,11 @@ void free_argLine(){
     free(pdbDir);
     free(receptor);
     free(ligand);
-    fclose(outputFile_rec);
-    fclose(outputFile_lig);
+
+    if(!doNotOutputINT){
+        fclose(outputFile_rec);
+        fclose(outputFile_lig);
+    }
 
     if(!complexPDB){
         free(dockingFile);

src/param.c

@@ -12,6 +12,11 @@ void print_usage() {
     "Mandatory\n"
     "=========\n\n"
     "<-dockingFile>     MAXDo file that needs to be analysed\n"
+    "OR\n"
+    "<-complex>         This option means that we look at two PDBs instead of looking\n"
+    "                   at the dockingFile. Both PBDs for '-rec' and '-lig' must be in\n"
+    "                   '-pdbDir'\n"
+    "--\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"
@@ -23,9 +28,6 @@ void print_usage() {
     "                   If nothing is specified, the current directory is used\n"
     "<-pose>            Desired conformation. Default will compute all conformations\n"
     "<-HCMD2>           Means that the docking file is in the HCMD2 MAXDo format\n"
-    "<-complex>         This option means that we look at two PDBs instead of looking\n"
-    "                   at the dockingFile. Both PBDs for '-rec' and '-lig' must be in\n"
-    "                   '-pdbDir'\n"
     );
 }
 
@@ -46,6 +48,7 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
     target_conf     = -1;
     HCMD2           = 0;
     complexPDB      = 0;
+    doNotOutputINT  = 0;
     outputDir       = NULL;
     outputPDB       = NULL;
     verbose_file    = NULL;
@@ -108,6 +111,8 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
             }
         }else if(strcmp(argv[i],"-HCMD2") == 0){
             HCMD2 = 1;
+        }else if(strcmp(argv[i],"-noOutput") == 0){
+            doNotOutputINT = 1;
         }else if(strcmp(argv[i],"-complex") == 0){
             complexPDB = 1;
         }else if(strcmp(argv[i],"-h") == 0 ||
@@ -166,51 +171,53 @@ 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);
-        }
+    if(!doNotOutputINT){
+        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);
-        outputFile_lig = fopen(buf,"w");
-        if(outputFile_lig == NULL){
-            perror("fopen");
-            exit(EXIT_FAILURE);
-        }
-        outputFile_lig = fopen(buf,"w");
-    }else if(complexPDB){
-        sprintf(buf,"%s/%s-%s_rec_0_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_%d_dockinter.txt",outputDir,receptor,ligand,target_conf);
+            outputFile_lig = fopen(buf,"w");
+            if(outputFile_lig == NULL){
+                perror("fopen");
+                exit(EXIT_FAILURE);
+            }
+            outputFile_lig = fopen(buf,"w");
+        }else if(complexPDB){
+            sprintf(buf,"%s/%s-%s_rec_0_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_0_dockinter.txt",outputDir,receptor,ligand);
-        outputFile_lig = fopen(buf,"w");
-        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_0_dockinter.txt",outputDir,receptor,ligand);
+            outputFile_lig = fopen(buf,"w");
+            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);
-        outputFile_lig = fopen(buf,"w");
-        if(outputFile_lig == NULL){
-            perror("fopen");
-            exit(EXIT_FAILURE);
+            sprintf(buf,"%s/%s-%s_lig_dockinter.txt",outputDir,receptor,ligand);
+            outputFile_lig = fopen(buf,"w");
+            if(outputFile_lig == NULL){
+                perror("fopen");
+                exit(EXIT_FAILURE);
+            }
+            outputFile_lig = fopen(buf,"w");
         }
-        outputFile_lig = fopen(buf,"w");
     }
 
 

src/struct.h

@@ -22,6 +22,7 @@ int     constructPDB;       /* 1 if we should build the PDB */
 int     target_conf;        /* 1 if we are specific to one conformation */
 int     HCMD2;              /* 1 if this is HCMD2 format */
 int     complexPDB;         /* 1 if we are computing the interface of a given complex */
+int     doNotOutputINT;     /* 1 if we don't want to output the interface */
 FILE*   verbose_file;       /* If verbose mode, the output file */
 char*   pdbDir;             /* Directory containing the PDBs */
 char*   receptor;           /* Name of the receptor */