random changes

docking_interfaces/1N2C_r_u_inter.txt

-ASN  163  D
-ILE  166  D
-ASN  167  D
-LYS  170  D
-LYS  171  D
-PRO  176  D
-ASP  177  D
-GLU  178  D
-PHE  179  D
-PRO  180  D
-VAL  181  D
-PHE  183  D
-ARG  206  D
-TYR  207  D
-PHE  208  D
-THR  209  D
-LEU  210  D
-LYS  211  D
-SER  212  D
-MET  213  D
-ASP  214  D
-ASP  215  D
-LYS  216  D
-VAL  217  D
-VAL  218  D
-GLY  219  D
-SER  220  D
-ASN  221  D
-LYS  222  D
-LYS  223  D
-SER  245  D
-GLY  248  D
-VAL  249  D
-GLY  250  D
-TYR  251  D
-GLN  278  D
-GLU  279  D
-GLU  280  D
-MET  281  D
-LYS  282  D
-ASP  283  D
-ALA  284  D
-PRO  285  D
-ASN  286  D
-ALA  287  D
-LEU  288  D
-THR  308  D
-TRP  309  D
-LYS  310  D
-HIS  311  D
-GLU  312  D
-SER  333  D
-ILE  335  D
-SER  336  D
-GLY  337  D
-GLN  338  D
-PRO  339  D

docking_interfaces/2VIS_l_u_inter.txt

-SER  159  A
-THR  160  A
-ASN  188  A
-GLN  189  A
-ALA  198  A
-LYS  156  C
-GLY  158  C
-SER  159  C
-THR  160  C
-TYR  161  C
-ASN  188  C
-THR  192  C
-GLN  197  C
-ALA  198  C
-SER  159  E
-ASN  188  E
-THR  192  E
-ALA  198  E

src/INTBuilder.c

@@ -92,7 +92,7 @@ void getCandidatesForP1(struct pdb_values* pdb2, struct residue** t_candid1, str
     }
 }
 
-void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL){
+void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL, int numConf){
     int i = 0, j = 0, k = 0, l = 0;
     int oldCandL = -1, oldCandR = -1;
     float x1 = 0, y1 = 0, z1 = 0;
@@ -174,14 +174,14 @@ void getInterface(struct pdb_values* pdbR, struct pdb_values* pdbL){
     FILE* recOut = NULL;
     char buf[500];
 
-    sprintf(buf,"%s/%s_inter.txt",outputDir,ligand);
+    sprintf(buf,"%s/%s-%s_lig_%d_dockinter.txt",outputDir,receptor,ligand,numConf);
     ligOut = fopen(buf,"w");
     for(i=0;i<nbCandL;i++){
         if(t_candidateL[i]->isCandidate == 1)
             fprintf(ligOut,"%s %s %c\n",t_candidateL[i]->resName,t_candidateL[i]->idRes,t_candidateL[i]->chain);
     }
     fclose(ligOut);
-    sprintf(buf,"%s/%s_inter.txt",outputDir,receptor);
+    sprintf(buf,"%s/%s-%s_rec_%d_dockinter.txt",outputDir,receptor,ligand,numConf);
     recOut = fopen(buf,"w");
     for(i=0;i<nbCandR;i++){
         if(t_candidateR[i]->isCandidate == 1)
@@ -449,6 +449,9 @@ int main(int argc, char** argv){
     float dalpha = 0, dbeta = 0, dgamma = 0;
 
     parseLineOfArgument(argc,argv);
+    printf("Computing %s and %s ...",receptor,ligand);
+    fflush(stdout);
+
     dock_res = getDataForComplex();
 
     pdbR = readPDB(receptor);
@@ -464,7 +467,7 @@ int main(int argc, char** argv){
                             dock_res->theta[target_conf],dock_res->phi[target_conf],
                             dalpha,dbeta,dgamma,dock_res,target_conf);
 
-        getInterface(pdbR,newPDB);
+        getInterface(pdbR,newPDB,target_conf);
 
         if(constructPDB){
             writePDB(newPDB, ligand);
@@ -473,8 +476,6 @@ int main(int argc, char** argv){
     }else{
         for(i=0;i<dock_res->nbConf;i++){
             // For all conformations
-            if(i%10 == 0)
-                printf("Computing pose %d ...\n",i);
             dalpha = dock_res->alpha[i] - alpha;
             dbeta  = dock_res->beta[i]  - beta;
             dgamma = dock_res->gamma[i] - gamma;
@@ -483,7 +484,7 @@ int main(int argc, char** argv){
                                 dock_res->theta[i],dock_res->phi[i],
                                 dalpha,dbeta,dgamma,dock_res,i);
 
-            getInterface(pdbR,newPDB);
+            getInterface(pdbR,newPDB,i);
 
             if(constructPDB){
                 writePDB(newPDB, ligand);
@@ -497,5 +498,7 @@ int main(int argc, char** argv){
     freeDock(dock_res);
     free_argLine();
 
+    printf(" done\n");
+
     return 0;
 }