Skip to content

GitLab

"platforms/cuda/vscode:/vscode.git/clone" did not exist on "9d03dbb4c8e1b1ca359db8acc7318c7f5ac9fb6f"
Switch branch/tag
Find file Normal viewHistoryPermalink
AmoebaReferenceKernelFactory.cpp 6.16 KB
Newer Older
Mark Friedrichs's avatar
Initial Amnoeba reference code  
Mark Friedrichs committed
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47 
/* -------------------------------------------------------------------------- *
 *                              AmoebaOpenMM                                  *
 * -------------------------------------------------------------------------- *
 * 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 "windowsExportAmoebaReference.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"

using namespace OpenMM;

extern "C" void OPENMM_AMOEBA_REFERENCE_EXPORT registerKernelFactories() {
fprintf( stderr,"In registerKernelFactories AmoebaReferenceKernelFactory\n" ); fflush( stderr );
    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(CalcAmoebaHarmonicAngleForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaHarmonicInPlaneAngleForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaTorsionForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(), factory);
Mark Friedrichs's avatar
ReferenceAmoebaStretchBendForce  
Mark Friedrichs committed
48 
/*
Mark Friedrichs's avatar
Initial Amnoeba reference code  
Mark Friedrichs committed
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82 
             platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
             platform.registerKernelFactory(CalcAmoebaVdwForceKernel::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 == 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());
Mark Friedrichs's avatar
ReferenceAmoebaStretchBendForce  
Mark Friedrichs committed
83 
/*
Mark Friedrichs's avatar
Initial Amnoeba reference code  
Mark Friedrichs committed
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103 
    if (name == CalcAmoebaOutOfPlaneBendForceKernel::Name())
        return new ReferenceCalcAmoebaOutOfPlaneBendForceKernel(name, platform, context.getSystem());

    if (name == CalcAmoebaTorsionTorsionForceKernel::Name())
        return new ReferenceCalcAmoebaTorsionTorsionForceKernel(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 == CalcAmoebaVdwForceKernel::Name())
        return new ReferenceCalcAmoebaVdwForceKernel(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());
}