Commit ca558694 by Chloe Dequeker

Bug : no output and specific conformation

parent 200ae057
...@@ -272,11 +272,13 @@ int main(int argc, char** argv){ ...@@ -272,11 +272,13 @@ int main(int argc, char** argv){
dalpha,dbeta,dgamma,dock_res,target_conf); dalpha,dbeta,dgamma,dock_res,target_conf);
/* Write the number of the conformation and get the interface */ /* Write the number of the conformation and get the interface */
if(!doNotOutputINT){
fprintf(outputFile_lig,"%d ",i); fprintf(outputFile_lig,"%d ",i);
fprintf(outputFile_rec,"%d ",i); fprintf(outputFile_rec,"%d ",i);
getInterface(pdbR,newPDB); getInterface(pdbR,newPDB);
fprintf(outputFile_lig,"\n"); fprintf(outputFile_lig,"\n");
fprintf(outputFile_rec,"\n"); fprintf(outputFile_rec,"\n");
}
if(constructPDB){ if(constructPDB){
writePDB(newPDB, ligand,target_conf); writePDB(newPDB, ligand,target_conf);
......
...@@ -188,7 +188,6 @@ struct argLine* parseLineOfArgument(int argc, char** argv){ ...@@ -188,7 +188,6 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
perror("fopen"); perror("fopen");
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
outputFile_lig = fopen(buf,"w");
}else if(complexPDB){ }else if(complexPDB){
sprintf(buf,"%s/%s-%s_rec_0_dockinter.txt",outputDir,receptor,ligand); sprintf(buf,"%s/%s-%s_rec_0_dockinter.txt",outputDir,receptor,ligand);
outputFile_rec = fopen(buf,"w"); outputFile_rec = fopen(buf,"w");
...@@ -203,7 +202,6 @@ struct argLine* parseLineOfArgument(int argc, char** argv){ ...@@ -203,7 +202,6 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
perror("fopen"); perror("fopen");
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
outputFile_lig = fopen(buf,"w");
}else{ }else{
sprintf(buf,"%s/%s-%s_rec_dockinter.txt",outputDir,receptor,ligand); sprintf(buf,"%s/%s-%s_rec_dockinter.txt",outputDir,receptor,ligand);
outputFile_rec = fopen(buf,"w"); outputFile_rec = fopen(buf,"w");
...@@ -218,7 +216,6 @@ struct argLine* parseLineOfArgument(int argc, char** argv){ ...@@ -218,7 +216,6 @@ struct argLine* parseLineOfArgument(int argc, char** argv){
perror("fopen"); perror("fopen");
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
outputFile_lig = fopen(buf,"w");
} }
} }
......
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