--- branches/development/src/brains/Register.cpp 2010/07/09 23:08:25 1465 +++ branches/development/src/brains/Register.cpp 2011/11/22 20:38:56 1665 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "brains/Register.hpp" @@ -49,12 +50,13 @@ #include "integrators/NPTi.hpp" #include "integrators/NPTf.hpp" #include "integrators/NPTxyz.hpp" +#include "integrators/NPTsz.hpp" #include "integrators/NPAT.hpp" #include "integrators/NPrT.hpp" #include "integrators/NgammaT.hpp" #include "integrators/LangevinDynamics.hpp" #if defined(HAVE_QHULL) -#include "integrators/SMIPDynamics.hpp" +#include "integrators/LangevinHullDynamics.hpp" #endif #include "minimizers/MinimizerFactory.hpp" @@ -63,6 +65,7 @@ #include "minimizers/SDMinimizer.hpp" #include "UseTheForce/DUFF.hpp" #include "UseTheForce/EAM_FF.hpp" +#include "UseTheForce/EADM_FF.hpp" #include "UseTheForce/ForceFieldFactory.hpp" #include "UseTheForce/ForceFieldCreator.hpp" #include "UseTheForce/SHAPES_FF.hpp" @@ -85,6 +88,7 @@ namespace OpenMD { ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("LJ")); //in theory, EAM can also be merged ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("EAM")); + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("EADM")); //heck, that worked... let's try merging SHAPES ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("SHAPES")); //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). @@ -110,7 +114,9 @@ namespace OpenMD { IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("LANGEVINDYNAMICS")); IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("LD")); #if defined(HAVE_QHULL) - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("SMIPD")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("LHULL")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("LANGEVINHULL")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("SMIPD")); #endif }