advancement for ZDOCK

src/fileIO.c

@@ -22,6 +22,14 @@ struct docking_results* getDataForComplex(){
         }
     }
 
+    if(ZDOCK){
+        getline(&buf,&len,condFile_stream);
+        fscanf(condFile_stream,"%f %f %f",&ZDOCK_REC_X_ROT,&ZDOCK_REC_X_ROT,&ZDOCK_REC_X_ROT);
+        fscanf(condFile_stream,"%f %f %f",&ZDOCK_LIG_X_ROT,&ZDOCK_LIG_X_ROT,&ZDOCK_LIG_X_ROT);
+        fscanf(condFile_stream,"%s %f %f %f",buf,&ZDOCK_REC_X_TRANS,&ZDOCK_REC_X_TRANS,&ZDOCK_REC_X_TRANS);
+        fscanf(condFile_stream,"%s %f %f %f",buf,&ZDOCK_LIG_X_TRANS,&ZDOCK_LIG_X_TRANS,&ZDOCK_LIG_X_TRANS);
+    }
+
     /* Get the number of conformations */
     if(HEX){
         rc = fscanf(condFile_stream,"%f %f",&buf3,&buf3);

src/param.c

@@ -61,6 +61,7 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
     HCMD2            = 0;
     MAXDo            = 0;
     HEX              = 0;
+    ZDOCK            = 0;
     complexPDB       = 0;
     doNotOutputINT   = 0;
     clash            = 0;
@@ -68,6 +69,19 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
     atom_res         = 0;
     target_conf      = -1;
     DIST_FOR_CONTACT = -1;
+    ZDOCK_GRID_UNIT  = 0;
+    ZDOCK_LIG_X_ROT  = 0;
+    ZDOCK_LIG_Y_ROT  = 0;
+    ZDOCK_LIG_Z_ROT  = 0;
+    ZDOCK_REC_X_ROT  = 0;
+    ZDOCK_REC_Y_ROT  = 0;
+    ZDOCK_REC_Z_ROT  = 0;
+    ZDOCK_LIG_X_TRANS= 0;
+    ZDOCK_LIG_Y_TRANS= 0;
+    ZDOCK_LIG_Z_TRANS= 0;
+    ZDOCK_REC_X_TRANS= 0;
+    ZDOCK_REC_Y_TRANS= 0;
+    ZDOCK_REC_Z_TRANS= 0;
     outputDir        = NULL;
     outputPDB        = NULL;
     verbose_file     = NULL;
@@ -138,6 +152,8 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
             HCMD2 = 1;
         }else if(strcmp(argv[i],"-MAXDo") == 0){
             MAXDo = 1;
+        }else if(strcmp(argv[i],"-ZDOCK") == 0){
+            ZDOCK = 1;
         }else if(strcmp(argv[i],"-HEX") == 0){
             HEX = 1;
         }else if(strcmp(argv[i],"--atom-res") == 0){
@@ -159,7 +175,7 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
         }
     }
 
-    if(MAXDo + HCMD2 + HEX > 1){
+    if(MAXDo + HCMD2 + HEX + ZDOCK > 1){
         fprintf(stderr,"You must choose only one mode out of the three 'MAXDo', 'HCMD2' and 'HEX'\n");
         if(!print_help)
             print_usage();

src/struct.h

@@ -26,12 +26,26 @@ int     target_conf;        /* 1 if we are specific to one conformation */
 int     HCMD2;              /* 1 if this is HCMD2 format */
 int     MAXDo;              /* 1 if this is MAXDo format */
 int     HEX;                /* 1 if this is HEX format */
+int     ZDOCK;              /* 1 if this is ZDOCK 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 */
 int     atom_res;           /* 1 if we want a resolution at atom's level */
 int     clash;              /* Maybe be incremented in case of clashes */
 int     force;              /* Will output even if clash, may increase computation time */
 float   DIST_FOR_CONTACT;   /* Distance under which we consider two residues are in contact */
+float   ZDOCK_LIG_X_ROT;    /* Initial rotations and translations if using ZDOCK */
+float   ZDOCK_LIG_Y_ROT;
+float   ZDOCK_LIG_Z_ROT;
+float   ZDOCK_REC_X_ROT;
+float   ZDOCK_REC_Y_ROT;
+float   ZDOCK_REC_Z_ROT;
+float   ZDOCK_LIG_X_TRANS;
+float   ZDOCK_LIG_Y_TRANS;
+float   ZDOCK_LIG_Z_TRANS;
+float   ZDOCK_REC_X_TRANS;
+float   ZDOCK_REC_Y_TRANS;
+float   ZDOCK_REC_Z_TRANS;
+float   ZDOCK_GRID_UNIT;
 FILE*   verbose_file;       /* If verbose mode, the output file */
 char*   pdbDir;             /* Directory containing the PDBs */
 char*   receptor;           /* Name of the receptor */