IMGDock::IMGDock(System& receptor, System& ligand, string config_file)
: DockingAlgorithm(receptor, ligand)
{
scoring_function_ = NULL;
list<Constraint*> constraint;
readOptionFile(config_file, DockingAlgorithm::options, constraint);
setup(receptor, ligand, DockingAlgorithm::options);
for (list < Constraint* > ::iterator it = constraint.begin(); it != constraint.end(); it++)
{
(*it)->setScoringFunction(scoring_function_);
scoring_function_->constraints.push_back(*it);
}
}
bool validateInputFile(const std::vector<Nuclide> &nuc,
inputs *draw,
const std::string &inputFilename
)
{
std::map<std::string, std::string> options = readOptionFile(inputFilename);
//Check that there were the min number of
//validly formatted lines in the file.
if ( options.size() < 3 )
{
return false;
}
//Check that the individual options are valid.
if( !draw->checkInputOptions(options) )
{
return false;
}
//Check that the options as a whole make sense.
if ( draw->section == "a" )
{
if ( draw->Zmin != 200 && draw->Zmax != 0 )
{
std::cout << "**WARNING**\n"
<< "The option file contains a Z range but specifies that all nuclei should be drawn.\n"
<< "The input range will be ignored, set section=b to select a range in Z.\n"
<< "***********\n" << std::endl;
}
draw->Zmin=MIN_Z;
draw->Zmax=MAX_Z;
draw->Nmin=MIN_N;
draw->Nmax=MAX_N;
}
else if ( draw->section == "b" )
{
if ( draw->required == "a" )
{
setNeutronLimits(nuc,draw);
}
else if ( draw->required != "b" )
{
std::cout << "***ERROR***: " << draw->required
<< " is not a valid option for the 'required' field.\n"
<< " Ignoring input file.\n" << std::endl;
return false;
}
if ( draw->Zmin > draw->Zmax )
{
std::cout << "***ERROR***: Zmax(" << draw->Zmax
<< ") cannot be less than Zmin(" << draw->Zmin<< ")\n"
<< " Ignoring input file.\n" << std::endl;
return false;
}
if ( draw->Nmin > draw->Nmax )
{
std::cout << "***ERROR***: Nmax(" << draw->Nmax
<< ") cannot be less than Nmin(" << draw->Nmin<< ")\n"
<< " Ignoring input file.\n" << std::endl;
return false;
}
}
else
{
std::cout << "***ERROR***: " << draw->section
<< " is not a valid option for the 'section' field.\n"
<< " Ignoring input file.\n" << std::endl;
return false;
}
if ( draw->type != "a"
&& draw->type != "b"
&& draw->type != "c"
)
{
std::cout << "***ERROR***: " << draw->type
<< " is not a valid option for the 'type' field.\n"
<< " Ignoring input file.\n" << std::endl;
return false;
}
if ( draw->choice != "a"
&& draw->choice != "b"
&& draw->choice != "c"
&& draw->choice != "d"
&& draw->choice != "e"
)
{
std::cout << "***ERROR***: " << draw->choice
<< " is not a valid option for the 'choice' field.\n"
<< " Ignoring input file.\n" << std::endl;
return false;
}
std::cout << "Read values:\n"
<< "section: " << draw->section << "\n";
if ( draw->section == "b" )
{
std::cout << "Zmin: " << draw->Zmin << "\n"
<< "Zmax: " << draw->Zmax << "\n"
<< "required: " << draw->required << "\n";
if ( draw->required == "b" )
{
std::cout << "Nmin: " << draw->Nmin << "\n"
<< "Nmax: " << draw->Nmax << "\n";
}
}
std::cout << "type: " << draw->type << "\n"
<< "choice: " << draw->choice << std::endl;
return true;
}