Commit 1f1f3b51 authored by sruizcarmona's avatar sruizcarmona

changed src/exe/rbdock.cxx: an if statement has been moved to avoid...

changed src/exe/rbdock.cxx: an if statement has been moved to avoid WRITE_ERRORS TRUE flag raising an error
parent 14dc6bc8
......@@ -367,6 +367,14 @@ int main(int argc, const char* argv[])
spWS->SetDockingSite(spDS);
cout << endl << "DOCKING SITE" << endl << (*spDS) << endl;
//Prepare the SD file sink for saving the docked conformations for each ligand
//DM 3 Dec 1999 - replaced ostrstream with RbtString in determining SD file name
//SRC 2014 moved here this block to allow WRITE_ERROR TRUE
if (bOutput) {
RbtMolecularFileSinkPtr spMdlFileSink(new RbtMdlFileSink(strRunName+".sd",RbtModelPtr()));
spWS->SetSink(spMdlFileSink);
}
RbtPRMFactory prmFactory(spRecepPrmSource, spDS);
prmFactory.SetTrace(iTrace);
//Create the receptor model from the file names in the receptor parameter file
......@@ -384,12 +392,7 @@ int main(int argc, const char* argv[])
cout << endl << "No solvent" << endl;
}
//Prepare the SD file sink for saving the docked conformations for each ligand
//DM 3 Dec 1999 - replaced ostrstream with RbtString in determining SD file name
if (bOutput) {
RbtMolecularFileSinkPtr spMdlFileSink(new RbtMdlFileSink(strRunName+".sd",RbtModelPtr()));
spWS->SetSink(spMdlFileSink);
}
//SRC 2014 removed sector bOutput from here to some blocks above, for WRITEERRORS TRUE
//Seed the random number generator
RbtRand& theRand = Rbt::GetRbtRand();//ref to random number generator
......
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