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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
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< |
* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
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< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
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* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
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* distribution. |
| 28 |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
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* such damages. |
| 31 |
+ |
* |
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+ |
* 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). |
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+ |
* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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|
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#include "brains/Register.hpp" |
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#include "integrators/NPTi.hpp" |
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#include "integrators/NPTf.hpp" |
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#include "integrators/NPTxyz.hpp" |
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+ |
#include "integrators/NPTsz.hpp" |
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|
#include "integrators/NPAT.hpp" |
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#include "integrators/NPrT.hpp" |
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+ |
#include "integrators/NgammaT.hpp" |
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+ |
#include "integrators/LangevinDynamics.hpp" |
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+ |
#if defined(HAVE_QHULL) |
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+ |
#include "integrators/LangevinHullDynamics.hpp" |
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+ |
#endif |
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|
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#include "minimizers/MinimizerFactory.hpp" |
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#include "minimizers/MinimizerCreator.hpp" |
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#include "minimizers/SDMinimizer.hpp" |
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#include "UseTheForce/DUFF.hpp" |
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#include "UseTheForce/EAM_FF.hpp" |
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+ |
#include "UseTheForce/EADM_FF.hpp" |
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#include "UseTheForce/ForceFieldFactory.hpp" |
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#include "UseTheForce/ForceFieldCreator.hpp" |
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#include "UseTheForce/SHAPES_FF.hpp" |
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#include "UseTheForce/SC_FF.hpp" |
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+ |
#include "UseTheForce/MnM_FF.hpp" |
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+ |
#include "UseTheForce/CLAYFF.hpp" |
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+ |
#include "UseTheForce/Amber_FF.hpp" |
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#include "lattice/LatticeFactory.hpp" |
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#include "lattice/LatticeCreator.hpp" |
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#include "lattice/FCCLattice.hpp" |
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|
|
| 79 |
< |
namespace oopse { |
| 79 |
> |
namespace OpenMD { |
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|
|
| 81 |
|
|
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|
void registerForceFields() { |
| 87 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); |
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//in theory, EAM can also be merged |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 90 |
+ |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EADM_FF>("EADM")); |
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//heck, that worked... let's try merging SHAPES |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
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//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 94 |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
| 95 |
+ |
//Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM. |
| 96 |
+ |
//That sounds like a good idea right...... |
| 97 |
+ |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM")); |
| 98 |
+ |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY")); |
| 99 |
+ |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber")); |
| 100 |
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} |
| 101 |
< |
|
| 101 |
> |
|
| 102 |
|
void registerIntegrators() { |
| 103 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); |
| 104 |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); |
| 107 |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
| 108 |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
| 109 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
| 110 |
< |
|
| 110 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT")); |
| 111 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT")); |
| 112 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT")); |
| 113 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS")); |
| 114 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD")); |
| 115 |
> |
#if defined(HAVE_QHULL) |
| 116 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL")); |
| 117 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL")); |
| 118 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD")); |
| 119 |
> |
#endif |
| 120 |
|
} |
| 121 |
|
|
| 122 |
|
void registerMinimizers() { |
