| 1 |
/* |
| 2 |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
* |
| 4 |
* The University of Notre Dame grants you ("Licensee") a |
| 5 |
* non-exclusive, royalty free, license to use, modify and |
| 6 |
* redistribute this software in source and binary code form, provided |
| 7 |
* that the following conditions are met: |
| 8 |
* |
| 9 |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
* notice, this list of conditions and the following disclaimer. |
| 11 |
* |
| 12 |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
* notice, this list of conditions and the following disclaimer in the |
| 14 |
* documentation and/or other materials provided with the |
| 15 |
* distribution. |
| 16 |
* |
| 17 |
* This software is provided "AS IS," without a warranty of any |
| 18 |
* kind. All express or implied conditions, representations and |
| 19 |
* warranties, including any implied warranty of merchantability, |
| 20 |
* fitness for a particular purpose or non-infringement, are hereby |
| 21 |
* excluded. The University of Notre Dame and its licensors shall not |
| 22 |
* be liable for any damages suffered by licensee as a result of |
| 23 |
* using, modifying or distributing the software or its |
| 24 |
* derivatives. In no event will the University of Notre Dame or its |
| 25 |
* licensors be liable for any lost revenue, profit or data, or for |
| 26 |
* direct, indirect, special, consequential, incidental or punitive |
| 27 |
* damages, however caused and regardless of the theory of liability, |
| 28 |
* arising out of the use of or inability to use software, even if the |
| 29 |
* University of Notre Dame has been advised of the possibility of |
| 30 |
* such damages. |
| 31 |
* |
| 32 |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
* research, please cite the appropriate papers when you publish your |
| 34 |
* work. Good starting points are: |
| 35 |
* |
| 36 |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
*/ |
| 42 |
|
| 43 |
#include "brains/Register.hpp" |
| 44 |
|
| 45 |
#include "integrators/IntegratorFactory.hpp" |
| 46 |
#include "integrators/IntegratorCreator.hpp" |
| 47 |
#include "integrators/Integrator.hpp" |
| 48 |
#include "integrators/NVE.hpp" |
| 49 |
#include "integrators/NVT.hpp" |
| 50 |
#include "integrators/NPTi.hpp" |
| 51 |
#include "integrators/NPTf.hpp" |
| 52 |
#include "integrators/NPTxyz.hpp" |
| 53 |
#include "integrators/NPTsz.hpp" |
| 54 |
#include "integrators/NPAT.hpp" |
| 55 |
#include "integrators/NPrT.hpp" |
| 56 |
#include "integrators/NgammaT.hpp" |
| 57 |
#include "integrators/LangevinDynamics.hpp" |
| 58 |
#if defined(HAVE_QHULL) |
| 59 |
#include "integrators/LangevinHullDynamics.hpp" |
| 60 |
#endif |
| 61 |
|
| 62 |
#include "minimizers/MinimizerFactory.hpp" |
| 63 |
#include "minimizers/MinimizerCreator.hpp" |
| 64 |
#include "minimizers/PRCG.hpp" |
| 65 |
#include "minimizers/SDMinimizer.hpp" |
| 66 |
#include "UseTheForce/DUFF.hpp" |
| 67 |
#include "UseTheForce/EAM_FF.hpp" |
| 68 |
#include "UseTheForce/EADM_FF.hpp" |
| 69 |
#include "UseTheForce/ForceFieldFactory.hpp" |
| 70 |
#include "UseTheForce/ForceFieldCreator.hpp" |
| 71 |
#include "UseTheForce/SHAPES_FF.hpp" |
| 72 |
#include "UseTheForce/SC_FF.hpp" |
| 73 |
#include "UseTheForce/MnM_FF.hpp" |
| 74 |
#include "UseTheForce/CLAYFF.hpp" |
| 75 |
#include "UseTheForce/Amber_FF.hpp" |
| 76 |
#include "lattice/LatticeFactory.hpp" |
| 77 |
#include "lattice/LatticeCreator.hpp" |
| 78 |
#include "lattice/FCCLattice.hpp" |
| 79 |
|
| 80 |
namespace OpenMD { |
| 81 |
|
| 82 |
|
| 83 |
void registerForceFields() { |
| 84 |
/** @todo move to a seperate initialization module */ |
| 85 |
//DUFF, WATER and LJ are merged into one force field |
| 86 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF")); |
| 87 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER")); |
| 88 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); |
| 89 |
//in theory, EAM can also be merged |
| 90 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 91 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EADM_FF>("EADM")); |
| 92 |
//heck, that worked... let's try merging SHAPES |
| 93 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 94 |
//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 95 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
| 96 |
//Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM. |
| 97 |
//That sounds like a good idea right...... |
| 98 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM")); |
| 99 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY")); |
| 100 |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber")); |
| 101 |
} |
| 102 |
|
| 103 |
void registerIntegrators() { |
| 104 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); |
| 105 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); |
| 106 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI")); |
| 107 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF")); |
| 108 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
| 109 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
| 110 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
| 111 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT")); |
| 112 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT")); |
| 113 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT")); |
| 114 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS")); |
| 115 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD")); |
| 116 |
#if defined(HAVE_QHULL) |
| 117 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL")); |
| 118 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL")); |
| 119 |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD")); |
| 120 |
#endif |
| 121 |
} |
| 122 |
|
| 123 |
void registerMinimizers() { |
| 124 |
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); |
| 125 |
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); |
| 126 |
} |
| 127 |
|
| 128 |
void registerLattice(){ |
| 129 |
LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
| 130 |
} |
| 131 |
|
| 132 |
void registerAll() { |
| 133 |
registerForceFields(); |
| 134 |
registerIntegrators(); |
| 135 |
registerMinimizers(); |
| 136 |
} |
| 137 |
|
| 138 |
} |
