Register.cpp

/*
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 * reserved.
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 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
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 *    this list of conditions and the following disclaimer.
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 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
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 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
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 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
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 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#include "brains/Register.hpp"
 
#include "integrators/Integrator.hpp"
#include "integrators/IntegratorCreator.hpp"
#include "integrators/IntegratorFactory.hpp"
#include "integrators/LangevinDynamics.hpp"
#include "integrators/LangevinPiston.hpp"
#include "integrators/NPA.hpp"
#include "integrators/NPAT.hpp"
#include "integrators/NPTf.hpp"
#include "integrators/NPTi.hpp"
#include "integrators/NPTsz.hpp"
#include "integrators/NPTxyz.hpp"
#include "integrators/NPrT.hpp"
#include "integrators/NVE.hpp"
#include "integrators/NVT.hpp"
#include "integrators/NgammaT.hpp"
#include "lattice/BCCLattice.hpp"
#include "lattice/FCCLattice.hpp"
#include "lattice/LatticeCreator.hpp"
#include "lattice/LatticeFactory.hpp"
#include "lattice/SCLattice.hpp"
#include "optimization/BFGS.hpp"
#include "optimization/ConjugateGradient.hpp"
#include "optimization/Method.hpp"
#include "optimization/OptimizationCreator.hpp"
#include "optimization/OptimizationFactory.hpp"
#include "optimization/SteepestDescent.hpp"
 
using namespace QuantLib;
namespace OpenMD {
 
  void registerIntegrators() {
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NVE>("NVE"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NVT>("NVT"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NPTi>("NPTI"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NPTf>("NPTF"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NPTxyz>("NPTXYZ"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NPAT>("NPAT"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NPA>("NPA"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NPrT>("NPRT"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NPrT>("NPGT"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NgammaT>("NGT"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<NgammaT>("NGAMMAT"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("LD"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("LHULL"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("LANGEVINHULL"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("SMIPD"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("RPYDYNAMICS"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("RPY"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("LHD"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinDynamics>("LANGEVINHYDRODYNAMICS"));
    IntegratorFactory::getInstance().registerIntegrator(
        new IntegratorBuilder<LangevinPiston>("LANGEVINPISTON"));
  }
 
  void registerOptimizers() {
    OptimizationFactory::getInstance().registerOptimization(
        new OptimizationBuilder<QuantLib::SteepestDescent>("SD"));
    OptimizationFactory::getInstance().registerOptimization(
        new OptimizationBuilder<QuantLib::ConjugateGradient>("CG"));
    OptimizationFactory::getInstance().registerOptimization(
        new OptimizationBuilder<QuantLib::BFGS>("BFGS"));
  }
 
  void registerLattice() {
    LatticeFactory::getInstance().registerLattice(
        new LatticeBuilder<FCCLattice>("FCC"));
    LatticeFactory::getInstance().registerLattice(
        new LatticeBuilder<SCLattice>("SC"));
    LatticeFactory::getInstance().registerLattice(
        new LatticeBuilder<BCCLattice>("BCC"));
  }
 
  void registerAll() {
    registerIntegrators();
    registerOptimizers();
  }
 
}  // namespace OpenMD