fixing a bug on in the parsing of the ZDOCK format

src/fileIO.c

@@ -284,7 +284,9 @@ struct docking_results* getDataForComplex_ZDOCK(){
             break;
         }
         numberOfConf++;
-        numberOfConf = (int) buf3;
+        if((int) buf3 > numberOfConf){
+            numberOfConf = (int) buf3;
+        }
     }
     numberOfConf--;
     rewind(condFile_stream);
@@ -684,7 +686,7 @@ struct pdb_values* readPDB(char* protein) {
         strncpy(buf2,buf,6);
         buf2[6] = '\0';
         deblank(buf2);
-        if(strcmp("ATOM",buf2) == 0 || strcmp("HETATM",buf2) == 0){
+        if(strcmp("ATOM",buf2) == 0){
             /* get the residue ID */
             strncpy(buf2,buf+22,5);
             buf2[5] = '\0';
@@ -711,7 +713,7 @@ struct pdb_values* readPDB(char* protein) {
         strncpy(buf2,buf,6);
         buf2[6] = '\0';
         deblank(buf2);
-        if(strcmp("ATOM",buf2) != 0 && strcmp("HETATM",buf2) != 0){
+        if(strcmp("ATOM",buf2) != 0){
             continue;
         }
         strncpy(bufID,buf+22,5);
@@ -737,10 +739,6 @@ struct pdb_values* readPDB(char* protein) {
 
             /* atom chain */
             pdb_prot->residues[curRes].chain = buf[21];
-
-            /* if it is an HETATM */
-            if(strcmp("HETATM",buf2) == 0)
-                pdb_prot->residues[curRes].isHET = 1;
         }
 
         /* atom type */
@@ -791,7 +789,7 @@ struct pdb_values* readPDB(char* protein) {
         }
 
         curAtom++;
-        pdb_prot->residues[curRes].nbAtom++;
+        pdb_prot->residues[curRes].nbAtom = curAtom;
         pdb_prot->nbAtom++;
 
     }