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/* diffScoringFunction.C
*
* Copyright (C) 2011 Marcel Schumann
*
* This program free software; you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation; either version 3 of the License, or (at
* your option) any later version.
*
* This program is distributed in the hope that it will be useful, but
* WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program; if not, see <http://www.gnu.org/licenses/>.
*/
// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#include <BALL/SCORING/COMMON/diffScoringFunction.h>
#include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#include <BALL/SYSTEM/timer.h>
using namespace BALL;
DifferentiableScoringFunction::DifferentiableScoringFunction(AtomContainer& receptor, AtomContainer& ligand, Options& options)
: ScoringFunction(receptor, ligand, options)
{
}
DifferentiableScoringFunction::DifferentiableScoringFunction(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options)
: ScoringFunction(receptor, hashgrid_origin, options)
{
}
// void DifferentiableScoringFunction::updateForces()
// {
// // make sure forces of receptor atoms are also reset to zero before starting calculation !!
// for (AtomIterator it = receptor_->beginAtom(); +it; ++it)
// {
// it->setForce(RTTI::getDefault<Vector3>());
// }
//
// force_field_->updateForces();
// }
//
//
// void DifferentiableScoringFunction::updateOnlyRecLigForces()
// {
// // make sure forces of receptor atoms are also reset to zero before starting calculation !!
// Vector3 v(0,0,0);
// for (AtomIterator it = receptor_->beginAtom(); +it; ++it)
// {
// it->setForce(v);
// }
// for (AtomIterator it = ligand_->beginAtom(); +it; ++it)
// {
// it->setForce(v);
// }
//
// int i=0;
// for (vector<ForceFieldComponent*>::iterator it = force_field_->getComponents().begin(); it != force_field_->getComponents().end(); ++it)
// {
// if(i!=rec_lig_component_)
// {
// (*it)->setEnabled(false);
// }
// else (*it)->setEnabled(true);
//
// }
//
// //force_field_->updateForces();
// cout<<"rec_lig_component_ = "<<rec_lig_component_<<endl;
// force_field_->getComponent(rec_lig_component_)->updateForces();
//
//
// i=0;
// for (vector<ForceFieldComponent*>::iterator it = force_field_->getComponents().begin(); it != force_field_->getComponents().end(); ++it)
// {
// (*it)->setEnabled(true);
// }
// }
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