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#include <BALL/SCORING/FUNCTIONS/rescoring4D.h>
#include <BALL/SCORING/COMPONENTS/aromaticRingStacking.h>
#include <BALL/SCORING/COMPONENTS/polarity.h>
#include <BALL/KERNEL/molecularInteractions.h>
using namespace BALL;
//namespace BALL
//{
//namespace Docking
//{
Rescoring4D::Rescoring4D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf)
: Rescoring3D(receptor, reference_ligand, options, free_energy_label, sf)
{
name_ = "Rescoring4D";
use_calibration_ = true;
reg3D_grid_names_.clear();
reg3D_grid_names_.push_back("rescore4D ES");
reg3D_grid_names_.push_back("rescore4D vdW");
reg3D_grid_names_.push_back("rescore4D fragSolv");
reg3D_grid_names_.push_back("rescore4D HB");
}
// obtain score-contributions for a single atom
void Rescoring4D::generateAtomScoreContributions_(const Atom* atom, vector<double>& contributions)
{
if (!atom)
{
contributions.resize(4, 0);
return;
}
if (contributions.size() == 0) contributions.resize(4, 0);
if (atom->interactions)
{
contributions[0] = atom->interactions->getInteractionEnergy("ES");
contributions[1] = atom->interactions->getInteractionEnergy("vdW");
contributions[2] = atom->interactions->getInteractionEnergy("fragSolv");
contributions[3] = atom->interactions->getInteractionEnergy("HB");
}
}
//}
//}
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