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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#include <BALL/SCORING/FUNCTIONS/MMScoring.h>
#include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#include <BALL/MOLMEC/AMBER/amberNonBonded.h>
#include <BALL/SCORING/COMPONENTS/aromaticRingStacking.h>
#include <BALL/SCORING/COMPONENTS/solvation.h>
#include <BALL/SCORING/COMPONENTS/fragmentationalSolvation.h>
#include <BALL/SCORING/COMPONENTS/advElectrostatic.h>
#include <BALL/SCORING/COMPONENTS/electrostatic.h>
#include <BALL/SCORING/COMPONENTS/vanDerWaals.h>
#include <BALL/SCORING/COMPONENTS/hydrogenBond.h>
#include <BALL/SCORING/COMPONENTS/rotationalEntropy.h>
#include <BALL/SCORING/COMPONENTS/lipophilic.h>
#include <BALL/SCORING/COMPONENTS/burialDepth.h>
using namespace BALL;
MMScoring::MMScoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options)
: DifferentiableScoringFunction(receptor, reference_ligand, options)
{
setup();
}
MMScoring::MMScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options)
: DifferentiableScoringFunction(receptor, hashgrid_origin, options)
{
setup();
}
void MMScoring::setup()
{
ScoringFunction::setName("MMScoring");
AdvancedElectrostatic* es = new AdvancedElectrostatic(this, options_, forcefield_parameters_);
es->setCoefficient(0.01);
scoring_components_.push_back(es);
VanDerWaals* vdw = new VanDerWaals(es);
vdw->setCoefficient(0.1);
vdw->setScoringFunction(*this);
scoring_components_.push_back(vdw);
FragmentationalSolvation* solv = new FragmentationalSolvation(*this);
solv->setCoefficient(19.823265);
scoring_components_.push_back(solv);
HydrogenBond* hb = new HydrogenBond(*this, HydrogenBond::ALL_HYDROGENS);
hb->selectBaseFunction("fermi");
hb->setCoefficient(3);
hb->setup();
scoring_components_.push_back(hb);
//add ( = penalize) 1kJ/mol for each rotatable bond exceeding 14
RotationalEntropy* re = new RotationalEntropy(*this);
re->setNormalizationParameters(1, 14);
re->setCoefficient(1);
scoring_components_.push_back(re);
}
double MMScoring::getES()
{
double es_score = 0;
for (vector<ScoringComponent*> ::iterator it = scoring_components_.begin(); it != scoring_components_.end(); ++it)
{
Electrostatic* es = dynamic_cast<Electrostatic*>(*it);
if (!(*it)->isLigandIntraMolecular() && (*it)->isEnabled() && es != NULL)
{
es_score += es->getScaledScore();
}
}
return es_score;
}
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