| 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" |
| 62 |
> |
#include "optimization/OptimizationFactory.hpp" |
| 63 |
> |
#include "optimization/OptimizationCreator.hpp" |
| 64 |
> |
#include "optimization/Method.hpp" |
| 65 |
> |
#include "optimization/SteepestDescent.hpp" |
| 66 |
> |
#include "optimization/ConjugateGradient.hpp" |
| 67 |
> |
#include "optimization/BFGS.hpp" |
| 68 |
> |
|
| 69 |
|
#include "lattice/LatticeFactory.hpp" |
| 70 |
|
#include "lattice/LatticeCreator.hpp" |
| 71 |
|
#include "lattice/FCCLattice.hpp" |
| 72 |
|
|
| 73 |
+ |
using namespace QuantLib; |
| 74 |
|
namespace OpenMD { |
| 75 |
|
|
| 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 |
– |
|
| 76 |
|
void registerIntegrators() { |
| 77 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); |
| 78 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); |
| 93 |
|
#endif |
| 94 |
|
} |
| 95 |
|
|
| 96 |
< |
void registerMinimizers() { |
| 97 |
< |
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); |
| 98 |
< |
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); |
| 96 |
> |
void registerOptimizers() { |
| 97 |
> |
OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::SteepestDescent>("SD")); |
| 98 |
> |
OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::ConjugateGradient>("CG")); |
| 99 |
> |
OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::BFGS>("BFGS")); |
| 100 |
|
} |
| 101 |
|
|
| 102 |
|
void registerLattice(){ |
| 104 |
|
} |
| 105 |
|
|
| 106 |
|
void registerAll() { |
| 133 |
– |
registerForceFields(); |
| 107 |
|
registerIntegrators(); |
| 108 |
< |
registerMinimizers(); |
| 108 |
> |
registerOptimizers(); |
| 109 |
|
} |
| 110 |
|
|
| 111 |
|
} |
