| 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] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (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" |
| 53 |
|
#include "integrators/NPTsz.hpp" |
| 54 |
|
#include "integrators/NPAT.hpp" |
| 55 |
|
#include "integrators/NPrT.hpp" |
| 56 |
+ |
#include "integrators/NPA.hpp" |
| 57 |
|
#include "integrators/NgammaT.hpp" |
| 58 |
|
#include "integrators/LangevinDynamics.hpp" |
| 59 |
|
#if defined(HAVE_QHULL) |
| 60 |
|
#include "integrators/LangevinHullDynamics.hpp" |
| 61 |
|
#endif |
| 62 |
|
|
| 63 |
< |
#include "minimizers/MinimizerFactory.hpp" |
| 64 |
< |
#include "minimizers/MinimizerCreator.hpp" |
| 65 |
< |
#include "minimizers/PRCG.hpp" |
| 66 |
< |
#include "minimizers/SDMinimizer.hpp" |
| 67 |
< |
#include "UseTheForce/DUFF.hpp" |
| 68 |
< |
#include "UseTheForce/EAM_FF.hpp" |
| 69 |
< |
#include "UseTheForce/EADM_FF.hpp" |
| 68 |
< |
#include "UseTheForce/ForceFieldFactory.hpp" |
| 69 |
< |
#include "UseTheForce/ForceFieldCreator.hpp" |
| 70 |
< |
#include "UseTheForce/SHAPES_FF.hpp" |
| 71 |
< |
#include "UseTheForce/SC_FF.hpp" |
| 72 |
< |
#include "UseTheForce/MnM_FF.hpp" |
| 73 |
< |
#include "UseTheForce/CLAYFF.hpp" |
| 74 |
< |
#include "UseTheForce/Amber_FF.hpp" |
| 63 |
> |
#include "optimization/OptimizationFactory.hpp" |
| 64 |
> |
#include "optimization/OptimizationCreator.hpp" |
| 65 |
> |
#include "optimization/Method.hpp" |
| 66 |
> |
#include "optimization/SteepestDescent.hpp" |
| 67 |
> |
#include "optimization/ConjugateGradient.hpp" |
| 68 |
> |
#include "optimization/BFGS.hpp" |
| 69 |
> |
|
| 70 |
|
#include "lattice/LatticeFactory.hpp" |
| 71 |
|
#include "lattice/LatticeCreator.hpp" |
| 72 |
|
#include "lattice/FCCLattice.hpp" |
| 73 |
|
|
| 74 |
+ |
using namespace QuantLib; |
| 75 |
|
namespace OpenMD { |
| 76 |
|
|
| 81 |
– |
|
| 82 |
– |
void registerForceFields() { |
| 83 |
– |
/** @todo move to a seperate initialization module */ |
| 84 |
– |
//DUFF, WATER and LJ are merged into one force field |
| 85 |
– |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF")); |
| 86 |
– |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER")); |
| 87 |
– |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); |
| 88 |
– |
//in theory, EAM can also be merged |
| 89 |
– |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 90 |
– |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EADM_FF>("EADM")); |
| 91 |
– |
//heck, that worked... let's try merging SHAPES |
| 92 |
– |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 93 |
– |
//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 94 |
– |
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 |
– |
} |
| 101 |
– |
|
| 77 |
|
void registerIntegrators() { |
| 78 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); |
| 79 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); |
| 80 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI")); |
| 81 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF")); |
| 82 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
| 108 |
– |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTsz>("NPTSZ")); |
| 83 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
| 84 |
+ |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPA>("NPA")); |
| 85 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
| 86 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT")); |
| 87 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT")); |
| 95 |
|
#endif |
| 96 |
|
} |
| 97 |
|
|
| 98 |
< |
void registerMinimizers() { |
| 99 |
< |
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); |
| 100 |
< |
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); |
| 98 |
> |
void registerOptimizers() { |
| 99 |
> |
OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::SteepestDescent>("SD")); |
| 100 |
> |
OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::ConjugateGradient>("CG")); |
| 101 |
> |
OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::BFGS>("BFGS")); |
| 102 |
|
} |
| 103 |
|
|
| 104 |
|
void registerLattice(){ |
| 106 |
|
} |
| 107 |
|
|
| 108 |
|
void registerAll() { |
| 133 |
– |
registerForceFields(); |
| 109 |
|
registerIntegrators(); |
| 110 |
< |
registerMinimizers(); |
| 110 |
> |
registerOptimizers(); |
| 111 |
|
} |
| 112 |
|
|
| 113 |
|
} |
