AmoebaReferenceKernelFactory.cpp

/* -------------------------------------------------------------------------- *
 *                              OpenMMAmoeba                                  *
 * -------------------------------------------------------------------------- *
 * 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) 2008 Stanford University and the Authors.           *
 * Authors:                                                                   *
 * 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 <http://www.gnu.org/licenses/>.      *
 * -------------------------------------------------------------------------- */

#include "AmoebaReferenceKernelFactory.h"
#include "AmoebaReferenceKernels.h"
#include "ReferencePlatform.h"
#include "openmm/internal/windowsExport.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"

using namespace OpenMM;

#if defined(WIN32)
    #include <windows.h>
    extern "C" void initAmoebaReferenceKernels();
    BOOL WINAPI DllMain(HANDLE hModule, DWORD  ul_reason_for_call, LPVOID lpReserved) {
        if (ul_reason_for_call == DLL_PROCESS_ATTACH)
            initAmoebaReferenceKernels();
        return TRUE;
    }
#else
    extern "C" void __attribute__((constructor)) initAmoebaReferenceKernels();
#endif

extern "C" void initAmoebaReferenceKernels() {
    for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){
        Platform& platform = Platform::getPlatform(ii);
        if( platform.getName() == "Reference" ){

             AmoebaReferenceKernelFactory* factory = new AmoebaReferenceKernelFactory();

             platform.registerKernelFactory(CalcAmoebaHarmonicBondForceKernel::Name(),          factory);
             platform.registerKernelFactory(CalcAmoebaUreyBradleyForceKernel::Name(),           factory);
             platform.registerKernelFactory(CalcAmoebaHarmonicAngleForceKernel::Name(),         factory);
             platform.registerKernelFactory(CalcAmoebaHarmonicInPlaneAngleForceKernel::Name(),  factory);
             platform.registerKernelFactory(CalcAmoebaTorsionForceKernel::Name(),               factory);
             platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(),             factory);
             platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(),           factory);
             platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(),        factory);
             platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(),        factory);
             platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(),                   factory);
             platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(),             factory);
/*
             platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
*/
             platform.registerKernelFactory(CalcAmoebaWcaDispersionForceKernel::Name(), factory);
        }
    }
}

KernelImpl* AmoebaReferenceKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
    ReferencePlatform::PlatformData& referencePlatformData = *static_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());

    // create AmoebaReferenceData object if contextToAmoebaDataMap does not contain
    // key equal to current context
    if (name == CalcAmoebaHarmonicBondForceKernel::Name())
        return new ReferenceCalcAmoebaHarmonicBondForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaUreyBradleyForceKernel::Name())
        return new ReferenceCalcAmoebaUreyBradleyForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaHarmonicAngleForceKernel::Name())
        return new ReferenceCalcAmoebaHarmonicAngleForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaHarmonicInPlaneAngleForceKernel::Name())
        return new ReferenceCalcAmoebaHarmonicInPlaneAngleForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaTorsionForceKernel::Name())
        return new ReferenceCalcAmoebaTorsionForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaPiTorsionForceKernel::Name())
        return new ReferenceCalcAmoebaPiTorsionForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaStretchBendForceKernel::Name())
        return new ReferenceCalcAmoebaStretchBendForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaOutOfPlaneBendForceKernel::Name())
        return new ReferenceCalcAmoebaOutOfPlaneBendForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaTorsionTorsionForceKernel::Name())
        return new ReferenceCalcAmoebaTorsionTorsionForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaVdwForceKernel::Name())
        return new ReferenceCalcAmoebaVdwForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaMultipoleForceKernel::Name())
        return new ReferenceCalcAmoebaMultipoleForceKernel(name, platform, context.getSystem());

/*
    if (name == CalcAmoebaGeneralizedKirkwoodForceKernel::Name())
        return new ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel(name, platform, context.getSystem());
*/

    if (name == CalcAmoebaWcaDispersionForceKernel::Name())
        return new ReferenceCalcAmoebaWcaDispersionForceKernel(name, platform, context.getSystem());

    throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
}