Line data Source code
1 : // Copyright (C) 2016 Technische Universitaet Muenchen
2 : // This file is part of the Mamico project. For conditions of distribution
3 : // and use, please see the copyright notice in Mamico's main folder, or at
4 : // www5.in.tum.de/mamico
5 : #ifndef _MDSIMULATIONFACTORY_H_
6 : #define _MDSIMULATIONFACTORY_H_
7 :
8 : #include <ctime>
9 : #include <math.h>
10 : #include <string>
11 :
12 : // hacked: "currently, only 3D is supported!" (Defined before including headers in ./MDSimulationFactory/ using it)
13 : #define MDSIMULATIONFACTORY_DIMENSION 3
14 :
15 : #include "coupling/CouplingMDDefinitions.h"
16 : #include "coupling/configurations/MaMiCoConfiguration.h"
17 : #include "coupling/interface/MDSimulation.h"
18 : #include "coupling/interface/MamicoInterfaceProvider.h"
19 : #include "simplemd/configurations/MolecularDynamicsConfiguration.h"
20 : #include "tarch/la/ScalarOperations.h"
21 : #include "tarch/utils/MultiMDService.h"
22 :
23 : #if defined(SIMPLE_MD)
24 : #include "coupling/interface/impl/SimpleMD/SimpleMDSolverInterface.h"
25 : #include "coupling/interface/impl/SimpleMD/SimpleMDLinkedCellWrapper.h"
26 : #define MY_LINKEDCELL coupling::interface::SimpleMDLinkedCellWrapper
27 : #include "coupling/interface/impl/SimpleMD/SimpleMDSimulation.h"
28 : #elif defined(LAMMPS_MD) || defined(LAMMPS_DPD)
29 : #if defined(LAMMPS_MD)
30 : #include "coupling/interface/impl/LAMMPS/LammpsMDSimulation.h"
31 : #else // LAMMPS_DPD
32 : #include "coupling/interface/impl/LAMMPS/LammpsDPDSimulation.h"
33 : #endif
34 : #define MY_LINKEDCELL LAMMPS_NS::MamicoCell
35 : #elif defined(LS1_MARDYN)
36 : #include "coupling/interface/impl/ls1/LS1MDSimulation.h"
37 : #include "coupling/interface/impl/ls1/LS1MDSolverInterface.h"
38 : #include "coupling/interface/impl/ls1/LS1RegionWrapper.h"
39 : #include "coupling/interface/impl/ls1/LS1StaticCommData.h"
40 : #define MY_LINKEDCELL ls1::LS1RegionWrapper
41 : #else
42 : #error "No MD solver defined!"
43 : #endif
44 :
45 : /** interface for different MD solvers.
46 : * @author Philipp Neumann
47 : */
48 : namespace coupling {
49 : namespace interface {
50 :
51 : /** factory to produced md simulation, md solver interface (for mamico) and the
52 : *coupling cell service using singleton pattern.
53 : * @brief factory to produced md simulation, md solver interface (for
54 : *mamico) and the coupling cell service
55 : * @author Philipp Neumann
56 : */
57 : class SimulationAndInterfaceFactory {
58 : public:
59 : /** @returns the SimulationAndInterfaceFactory object
60 : * @note singleton pattern
61 : */
62 24 : static SimulationAndInterfaceFactory& getInstance() {
63 436 : static SimulationAndInterfaceFactory singleton;
64 24 : return singleton;
65 : }
66 :
67 : /** returns a pointer to the md simulation.
68 : * @param configuration
69 : * @param mamicoConfiguration
70 : * @param localComm
71 : * @remark This will create a new simulation which needs to be deleted at
72 : *the end
73 : */
74 12 : coupling::interface::MDSimulation* getMDSimulation(const simplemd::configurations::MolecularDynamicsConfiguration& configuration,
75 : const coupling::configurations::MaMiCoConfiguration<MDSIMULATIONFACTORY_DIMENSION>& mamicoConfiguration
76 : #if (COUPLING_MD_PARALLEL == COUPLING_MD_YES)
77 : ,
78 : MPI_Comm localComm
79 : #endif
80 : ) {
81 : #if defined(SIMPLE_MD)
82 12 : return new coupling::interface::SimpleMDSimulation(configuration);
83 : #elif defined(LAMMPS_MD)
84 : return new coupling::interface::LammpsMDSimulation(configuration, mamicoConfiguration
85 : #if (COUPLING_MD_PARALLEL == COUPLING_MD_YES)
86 : ,
87 : localComm
88 : #endif
89 : );
90 : #elif defined(LAMMPS_DPD)
91 : return new coupling::interface::LammpsDPDSimulation(configuration, mamicoConfiguration
92 : #if (COUPLING_MD_PARALLEL == COUPLING_MD_YES)
93 : ,
94 : localComm
95 : #endif
96 : );
97 : #elif defined(LS1_MARDYN)
98 : return new coupling::interface::LS1MDSimulation(configuration
99 : #if (COUPLING_MD_PARALLEL == COUPLING_MD_YES)
100 : ,
101 : localComm
102 : #endif
103 : );
104 : #else
105 : std::cout << "ERROR MDSimulationFactory::getMDSimulation(): Unknown MD "
106 : "simulation!"
107 : << std::endl;
108 : exit(EXIT_FAILURE);
109 : return NULL;
110 : #endif
111 : }
112 :
113 : /** returns the MD solver interface. This method should be called AFTER
114 : * initialising the MD simulation AND AFTER the equilibration of MD. We thus
115 : * expect that getMDSimulationInterface() and switchOnCoupling() of the
116 : * MDSimulationInterface() have been called before.
117 : * @param configuration
118 : * @param mamicoConfiguration
119 : * @param mdSimulation
120 : */
121 : coupling::interface::MDSolverInterface<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>*
122 12 : getMDSolverInterface(const simplemd::configurations::MolecularDynamicsConfiguration& configuration,
123 : const coupling::configurations::MaMiCoConfiguration<MDSIMULATIONFACTORY_DIMENSION>& mamicoConfiguration,
124 : coupling::interface::MDSimulation* mdSimulation) {
125 12 : coupling::interface::MDSolverInterface<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>* mdSolverInterface = NULL;
126 : #if defined(SIMPLE_MD)
127 : // for the simple MD code, we create a new md solver interface and also add
128 : // it to the mamico interface provider (the latter is not really required,
129 : // but makes the simulation state more consistent in the overall simulation)
130 12 : coupling::interface::SimpleMDSimulation* simpleMDSimulation = (coupling::interface::SimpleMDSimulation*)mdSimulation;
131 12 : if (simpleMDSimulation == NULL) {
132 0 : std::cout << "ERROR MDSimulationFactory::getMDSolverInterface(): Could "
133 0 : "not cast to SimpleMDSimulation!"
134 0 : << std::endl;
135 0 : exit(EXIT_FAILURE);
136 : }
137 24 : mdSolverInterface = new coupling::interface::SimpleMDSolverInterface(
138 : simpleMDSimulation->getBoundaryTreatment(), simpleMDSimulation->getParallelTopologyService(), simpleMDSimulation->getMoleculeService(),
139 12 : simpleMDSimulation->getMolecularPropertiesService(), (simpleMDSimulation->getParallelTopologyService()).getLocalBoundaryInformation(),
140 12 : configuration.getSimulationConfiguration().getDt());
141 12 : coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().setMDSolverInterface(mdSolverInterface);
142 : #elif defined(LAMMPS_MD)
143 : // as switchOnCoupling() should have been called before this method, the
144 : // fix-mamico should be already initialised. hence the MDSolverInterface of
145 : // the mamico interface provider should be initialised at this stage
146 : mdSolverInterface = coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().getMDSolverInterface();
147 : #elif defined(LAMMPS_DPD)
148 : mdSolverInterface = coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().getMDSolverInterface();
149 : #elif defined(LS1_MARDYN)
150 : mdSolverInterface = new coupling::interface::LS1MDSolverInterface(mamicoConfiguration.getCouplingCellConfiguration().getCouplingCellSize(),
151 : mamicoConfiguration.getCouplingCellConfiguration().getNumberLinkedCellsPerCouplingCell());
152 : coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().setMDSolverInterface(mdSolverInterface);
153 : #endif
154 :
155 12 : if (mdSolverInterface == NULL) {
156 0 : std::cout << "ERROR MDSimulationFactory::getMDSolverInterface(): "
157 0 : "mdSolverInterface==NULL!"
158 0 : << std::endl;
159 0 : exit(EXIT_FAILURE);
160 : }
161 12 : return mdSolverInterface;
162 : }
163 :
164 : /** shuts down the MD solver interfaces and deletes the interface if required
165 : (depending on the respective MD simulation) */
166 : void shutdownMDSolverInterface() {
167 : #if defined(SIMPLE_MD)
168 : coupling::interface::MDSolverInterface<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>* interface =
169 : coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().getMDSolverInterface();
170 : if (interface != NULL) {
171 : delete interface;
172 : }
173 : coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().setMDSolverInterface(NULL);
174 : #elif defined(LAMMPS_MD)
175 : // nop, since the fix-mamico takes care of deleting the MD solver interface
176 : #elif defined(LAMMPS_DPD)
177 : // nop
178 : #elif defined(LS1_MARDYN)
179 : coupling::interface::MDSolverInterface<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>* interface =
180 : coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().getMDSolverInterface();
181 : if (interface != NULL) {
182 : delete interface;
183 : }
184 : coupling::interface::MamicoInterfaceProvider<MY_LINKEDCELL, MDSIMULATIONFACTORY_DIMENSION>::getInstance().setMDSolverInterface(NULL);
185 : #endif
186 : }
187 :
188 : private:
189 : /** Private constructor
190 : * @note singelton pattern
191 : */
192 4 : SimulationAndInterfaceFactory() {}
193 : /** Private destructor
194 : * @note singelton pattern
195 : */
196 : ~SimulationAndInterfaceFactory() {}
197 : };
198 :
199 : } // namespace interface
200 : } // namespace coupling
201 : #endif // _MDSIMULATIONFACTORY_H_
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