adaptation to HCMD2 format. Modif of writePDB function (takes the num of the conformation)

src/INTBuilder.h

-#ifndef  INTB_HEADER
+#include "struct.h"
+
+#ifndef INTB_HEADER
 #define INTB_HEADER
 
 void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, struct residue** t_candid2, int* nbCand1, int* nbCand2);
-void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int numConf);
+void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL);
 struct docking_results* getDataForComplex();
+struct docking_results* getDataForComplex_HCMD2();
 struct pdb_values* readPDB(char* protein) ;
 void removeSpace(char* string);
-void writePDB(struct pdb_values* pdb, char* protName);
+void writePDB(struct pdb_values* pdb, char* protName, int nbConf);
 int main(int argc, char** argv);
 
 #endif

src/param.c

@@ -35,6 +35,7 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
     verbose         = 0;
     constructPDB    = 0;
     target_conf     = -1;
+    HCMD2           = 0;
     outputDir       = NULL;
     outputPDB       = NULL;
     verbose_file    = NULL;
@@ -99,6 +100,8 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
                 fprintf(stderr,"Specific conformation not valid\n");
                 exit(EXIT_SUCCESS);
             }
+        }else if(strcmp(argv[i],"-HCMD2") == 0){
+            HCMD2 = 1;
         }else if(strcmp(argv[i],"-h") == 0 ||
                 strcmp(argv[i],"--help") == 0){
             print_help = 1;

src/struct.h

@@ -13,6 +13,7 @@ int     nbThreads;
 int     verbose;
 int     constructPDB;
 int     target_conf;
+int     HCMD2;
 FILE*   verbose_file;
 char*   pdbDir;
 char*   receptor;
@@ -25,6 +26,7 @@ FILE*   outputFile_lig;
 #define CDR 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"
 
 /*************************************************/