merge getDataForComplex HCMD2 and original MAXDo

src/INTBuilder.c

@@ -232,10 +232,11 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL){
 }
 
 
-struct docking_results* getDataForComplex_HCMD2(){
+struct docking_results* getDataForComplex(){
     char* buf = NULL;
     FILE* condFile_stream = NULL;
     int numberOfConf = 0, rc;
+    int idConf = 0, buf4, prevID = -1;
     float buf3 = 0;
     size_t len = 2000;
     struct docking_results* dock_res = NULL;
@@ -257,88 +258,30 @@ struct docking_results* getDataForComplex_HCMD2(){
     numberOfConf++;
     rewind(condFile_stream);
 
-    dock_res = allocate_dockingResults(numberOfConf);
-
-
-    int idConf = 0, buf4, prevID = -1;
-
-    while(!feof(condFile_stream)){
-        /* We take the first value as it is the ID of the conformation */
-        rc = fscanf(condFile_stream,"%d %d %d %d",&idConf,&buf4, &buf4, &buf4);
-        if(prevID == idConf){
-            break;
-        }else{
-            prevID = idConf;
-        }
-
-        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]);
-        /* printf("%d %f %f %f %f %f %f\n",idConf,dock_res->distCenters[idConf],dock_res->theta[idConf],dock_res->phi[idConf],dock_res->alpha[idConf],dock_res->beta[idConf],dock_res->gamma[idConf]); */
-        rc = getline(&buf,&len,condFile_stream); /* Get rid of the rest of the line */
-
-
-        //dock_res->theta[idConf] = dock_res->theta[idConf]*cdr;
-        //dock_res->phi[idConf]  = dock_res->phi[idConf]*cdr;
-
-        dock_res->alpha[idConf] = dock_res->alpha[idConf]*CDR;
-        dock_res->beta[idConf]  = dock_res->beta[idConf]*CDR;
-        dock_res->gamma[idConf] = dock_res->gamma[idConf]*CDR;
+    /* This is with the first MAXDo format */
+    if(!HCMD2){
+        rc = getline(&buf,&len,condFile_stream); /* Get rid of the first line */
     }
 
-    dock_res->nbConf = numberOfConf;
-
-    fclose(condFile_stream);
-    free(buf);
-    return dock_res;
-}
-
-struct docking_results* getDataForComplex(){
-    char* buf = NULL;
-    char buf2[5];
-    FILE* condFile_stream = NULL;
-    int numberOfConf = 0, rc;
-    size_t len = 2000;
-    struct docking_results* dock_res = NULL;
-
-
-    strncpy(buf2,receptor,4);
-    buf2[4] = '\0';
-    //sprintf(totalFilePath,"%s/%s/Cond.%s.%s.UB.global.dat",dockingFile,buf2,receptor,ligand);
-
-    if(access(dockingFile,F_OK) == -1){
-        /* File does not exists, 4 file in this case
-         * Return NULL, which should be treated accordingly
+    /* Now that we know how many conformations we are dealing with
+     * allocate a structure large enough 
      */
-        fprintf(stderr,"No such file : %s\n",dockingFile);
-        exit(EXIT_FAILURE);
-    }
-
-    condFile_stream = fopen(dockingFile,"r");
-    rc = getline(&buf,&len,condFile_stream); /* Get rid of first line */
-
-    /* Get the number of conformations */
-    float buf3 = 0;
-    rc = fscanf(condFile_stream,"%f",&buf3);
-    rc = getline(&buf,&len,condFile_stream); /* Get rid of the rest of the line */
-    if(buf3 > numberOfConf)
-        numberOfConf = (int) buf3;
-
-    while(!feof(condFile_stream)){
-        rc = fscanf(condFile_stream,"%f",&buf3);
-        rc = getline(&buf,&len,condFile_stream); /* Get rid of the rest of the line */
-        if(buf3 > numberOfConf)
-            numberOfConf = (int) buf3;
-    }
-    numberOfConf++;
-    rewind(condFile_stream);
-    rc = getline(&buf,&len,condFile_stream); /* Get rid of the first line */
-
     dock_res = allocate_dockingResults(numberOfConf);
 
 
-    int idConf = 0, buf4, prevID = -1;
-
     while(!feof(condFile_stream)){
+        
+        /* HCMD2 format */
+        if(HCMD2){
+            /* We take the first value as it is the ID of the conformation 
+             * The rest of the line doesn't interests us here
+             */
+            rc = fscanf(condFile_stream,"%d %d %d %d",&idConf,&buf4, &buf4, &buf4);
+        }else{ /* First MAXDo format */
             rc = fscanf(condFile_stream,"%d %d",&idConf,&buf4);
+        }
+
+        /* This happens when we arrive on the last line */
         if(prevID == idConf){
             break;
         }else{
@@ -348,13 +291,16 @@ 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]);
         rc = getline(&buf,&len,condFile_stream); /* Get rid of the rest of the line */
 
+        /* theta and phi angles are written in Radian already
+         * However that is not the case for alpha, beta and gamma angles 
+         */
 
-        //dock_res->theta[idConf] = dock_res->theta[idConf]*cdr;
-        //dock_res->phi[idConf]  = dock_res->phi[idConf]*cdr;
+        //dock_res->theta[idConf] = dock_res->theta[idConf]*COEF_DEGREE_TO_RADIAN;
+        //dock_res->phi[idConf]  = dock_res->phi[idConf]*COEF_DEGREE_TO_RADIAN;
 
-        dock_res->alpha[idConf] = dock_res->alpha[idConf]*CDR;
-        dock_res->beta[idConf]  = dock_res->beta[idConf]*CDR;
-        dock_res->gamma[idConf] = dock_res->gamma[idConf]*CDR;
+        dock_res->alpha[idConf] = dock_res->alpha[idConf] * COEF_DEGREE_TO_RADIAN;
+        dock_res->beta[idConf]  = dock_res->beta[idConf]  * COEF_DEGREE_TO_RADIAN;
+        dock_res->gamma[idConf] = dock_res->gamma[idConf] * COEF_DEGREE_TO_RADIAN;
     }
 
     dock_res->nbConf = numberOfConf;
@@ -364,6 +310,7 @@ struct docking_results* getDataForComplex(){
     return dock_res;
 }
 
+
 struct pdb_values* readPDB(char* protein) {
     int i = 0, j = 0;
     int rc = 0, nbRes = 0, numCA = 0;

src/struct.h

@@ -23,7 +23,7 @@ char*   outputDir;
 char*   outputPDB;
 FILE*   outputFile_rec;
 FILE*   outputFile_lig;
-#define CDR 0.017453293
+#define COEF_DEGREE_TO_RADIAN 0.017453293
 #define NB_MAX_ATOM_PER_RES 20
 #define DIST_FOR_CONTACT 10
 #define FORMAT_LINE_PDB "ATOM  %5d  %3s %3s %c%5s   %8.3f%8.3f%8.3f\n"