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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#include <BALL/SCORING/COMPONENTS/advElectrostatic.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <set>
using namespace BALL;
AdvancedElectrostatic::AdvancedElectrostatic(ScoringFunction* sf, Options& options, ForceFieldParameters& forcefield_parameters)
: Electrostatic(options, forcefield_parameters)
{
scoring_function_ = sf;
protein_dielectric_constant_ = 4;
solvate_dielectric_constant_ = 80;
amber_nb_->setAdvancedElectrostatic(this);
setName("Advanced Electrostatics");
type_name_ = "ES";
}
AdvancedElectrostatic::AdvancedElectrostatic(ScoringFunction* sf, VanDerWaals* vdw)
: Electrostatic(vdw)
{
scoring_function_ = sf;
protein_dielectric_constant_ = 4;
solvate_dielectric_constant_ = 80;
amber_nb_->setAdvancedElectrostatic(this);
setName("Advanced Electrostatics");
type_name_ = "ES";
}
double AdvancedElectrostatic::calculateDielectricConstant(Vector3& atom1, Vector3& atom2)
{
const HashGrid3<Atom*>* hashgrid = scoring_function_->getHashGrid();
///const HashGrid3<Atom*>* static_residues_hashgrid = scoring_function_->static_residues_hashgrid_;
Vector3 vector = atom2-atom1;
Size no_steps = (Size)(vector.getLength()/0.5); // stepsize = 0.5 Angstroem
double solvate_fraction = 1;
if (no_steps > 0)
{
vector /= no_steps;
Size no_solvated_points = 0;
for (Size i = 0; i < no_steps; i++)
{
const HashGridBox3<Atom*>* box = hashgrid->getBox(atom1+vector*i);
if (box && box->isEmpty()) // if there are no receptor atoms in this hasgrid-box
{
no_solvated_points++;
}
}
solvate_fraction = no_solvated_points/((double)no_steps);
}
double di = solvate_fraction*solvate_dielectric_constant_+(1-solvate_fraction)*protein_dielectric_constant_;
/*
if (atom2.getDistance(Vector3(26.787001, 2.755, 22.863001)) < 0.6)
{
bool show = 0;
if (atom1.getDistance(Vector3(30.482599, 1.76832, 22.146601)) < 0.6)
{
cout<<" --- N ------------- "<<endl;
show = 1;
}
else if (atom1.getDistance(Vector3(32.673199, 5.43216, 21.23430)) < 0.6)
{
cout<<" --- H ------------- "<<endl;
show = 1;
}
if (show)
{
cout<<"no of solvated cells = "<<no_solvated_cells<<endl;
cout<<"no of total cells = "<<visited_cells.size()<<endl;
cout<<"dielectric constanct = "<<di<<endl;
cout<<endl;
}
}*/
return di;
}
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