--- branches/development/src/brains/Register.cpp 2012/05/26 18:13:43 1725 +++ branches/development/src/brains/Register.cpp 2013/02/20 15:39:39 1850 @@ -35,7 +35,7 @@ * * [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). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -59,14 +59,18 @@ #include "integrators/LangevinHullDynamics.hpp" #endif -#include "minimizers/MinimizerFactory.hpp" -#include "minimizers/MinimizerCreator.hpp" -#include "minimizers/PRCG.hpp" -#include "minimizers/SDMinimizer.hpp" +#include "optimization/OptimizationFactory.hpp" +#include "optimization/OptimizationCreator.hpp" +#include "optimization/Method.hpp" +#include "optimization/SteepestDescent.hpp" +#include "optimization/ConjugateGradient.hpp" +#include "optimization/BFGS.hpp" + #include "lattice/LatticeFactory.hpp" #include "lattice/LatticeCreator.hpp" #include "lattice/FCCLattice.hpp" +using namespace QuantLib; namespace OpenMD { void registerIntegrators() { @@ -89,9 +93,10 @@ namespace OpenMD { #endif } - void registerMinimizers() { - MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder("SD")); - MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder("CG")); + void registerOptimizers() { + OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder("SD")); + OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder("CG")); + OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder("BFGS")); } void registerLattice(){ @@ -100,7 +105,7 @@ namespace OpenMD { void registerAll() { registerIntegrators(); - registerMinimizers(); + registerOptimizers(); } }