/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Mike Houston *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser 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 Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see . *
* -------------------------------------------------------------------------- */
#include "BrookStreamImpl.h"
#include "BrookInitializeForcesKernel.h"
#include "openmm/OpenMMException.h"
#include
#include
#include
using namespace OpenMM;
using namespace std;
/**
* BrookInitializeForcesKernel constructor
*
* @param name kernel name
* @param platform platform
* @param openMMBrookInterface OpenMMBrookInterface reference
* @param system System reference
*
*/
BrookInitializeForcesKernel::BrookInitializeForcesKernel( std::string name, const Platform& platform,
OpenMMBrookInterface& openMMBrookInterface, System& system ) :
CalcForcesAndEnergyKernel( name, platform ), _openMMBrookInterface( openMMBrookInterface ), _system( system ){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookInitializeForcesKernel::BrookInitializeForcesKernel";
// ---------------------------------------------------------------------------------------
_numberOfParticles = 0;
_log = NULL;
const BrookPlatform& brookPlatform = dynamic_cast (platform);
if( brookPlatform.getLog() != NULL ){
setLog( brookPlatform.getLog() );
}
}
/**
* BrookInitializeForcesKernel destructor
*
*/
BrookInitializeForcesKernel::~BrookInitializeForcesKernel( ){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "BrookInitializeForcesKernel::BrookInitializeForcesKernel";
// ---------------------------------------------------------------------------------------
}
/**
* Get log file reference
*
* @return log file reference
*
*/
FILE* BrookInitializeForcesKernel::getLog( void ) const {
return _log;
}
/**
* Set log file reference
*
* @param log file reference
*
* @return DefaultReturnValue
*
*/
int BrookInitializeForcesKernel::setLog( FILE* log ){
_log = log;
return BrookCommon::DefaultReturnValue;
}
/**
* Initialize
*
* @param system System reference
*
* @return DefaultReturnValue
*
*/
void BrookInitializeForcesKernel::initialize( const System& system ){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookInitializeForcesKernel::initialize";
// ---------------------------------------------------------------------------------------
//FILE* log = getLog();
}
/**
* Zero forces
*
* @param context ContextImpl context
*
*/
void BrookInitializeForcesKernel::execute( ContextImpl& context ){
// ---------------------------------------------------------------------------------------
//static const std::string methodName = "BrookInitializeForcesKernel::execute";
// ---------------------------------------------------------------------------------------
_openMMBrookInterface.zeroForces( context );
// ---------------------------------------------------------------------------------------
}