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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#include <BALL/SCORING/FUNCTIONS/rescoring1D.h>
#include <BALL/KERNEL/molecularInteractions.h>
namespace BALL
{
Rescoring1D::Rescoring1D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf)
: Rescoring(receptor, reference_ligand, options, free_energy_label, sf)
{
name_ = "Rescoring1D";
use_calibration_ = 1;
setup_();
}
void Rescoring1D::setup_()
{
scoring_function_->enableStoreInteractions(1);
Protein* protein = dynamic_cast<Protein*>(scoring_function_->getReceptor());
if (!protein)
{
System* sys = dynamic_cast<System*>(scoring_function_->getReceptor());
if (sys)
{
protein = sys->getProtein(0);
}
}
if (protein)
{
protein_ = protein;
}
else
{
throw BALL::Exception::GeneralException(__FILE__, __LINE__, "Rescoring1D setup error", "No Protein found in receptor object");
}
}
void Rescoring1D::generateScoreContributions_(vector<vector<double> >* matrix, vector<double>* v)
{
Size column_no = 0;
for (ResidueConstIterator it = protein_->beginResidue(); +it; it++, column_no++)
{
double score = 0;
for (AtomConstIterator it2 = it->beginAtom(); +it2; it2++)
{
if (it2->interactions) score += it2->interactions->getInteractionEnergy();
}
if (matrix)
{
(*matrix)[column_no].push_back(score);
}
else if (v)
{
v->push_back(score);
}
}
}
}
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