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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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#include "integrators/NPTi.hpp" |
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#include "integrators/NPTf.hpp" |
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#include "integrators/NPTxyz.hpp" |
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#include "integrators/NPAT.hpp" |
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#include "integrators/NPrT.hpp" |
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#include "minimizers/MinimizerFactory.hpp" |
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#include "minimizers/MinimizerCreator.hpp" |
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#include "minimizers/PRCG.hpp" |
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#include "minimizers/SDMinimizer.hpp" |
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#include "UseTheForce/DUFF.hpp" |
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#include "UseTheForce/EAM.hpp" |
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#include "UseTheForce/EAM_FF.hpp" |
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#include "UseTheForce/ForceFieldFactory.hpp" |
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#include "UseTheForce/ForceFieldCreator.hpp" |
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#include "UseTheForce/SHAPES_FF.hpp" |
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#include "UseTheForce/SC_FF.hpp" |
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#include "UseTheForce/CLAYFF.hpp" |
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#include "lattice/LatticeFactory.hpp" |
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#include "lattice/LatticeCreator.hpp" |
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#include "lattice/FCCLattice.hpp" |
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#include "openbabel/amberformat.hpp" |
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#include "openbabel/fingerprintformat.hpp" |
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#include "openbabel/gromos96format.hpp" |
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#include "openbabel/oopseformat.hpp" |
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#include "openbabel/pdbformat.hpp" |
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#include "openbabel/povrayformat.hpp" |
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#include "openbabel/smilesformat.hpp" |
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#include "openbabel/tinkerformat.hpp" |
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#include "openbabel/xyzformat.hpp" |
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namespace oopse { |
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void registerForceFields() { |
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void registerForceFields() { |
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/** @todo move to a seperate initialization module */ |
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//DUFF, WATER and LJ are merged into one force field |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF")); |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER")); |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); |
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//in theory, EAM can also be merged |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM>("EAM")); |
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} |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
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//heck, that worked... let's try merging SHAPES |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
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//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
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ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY")); |
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} |
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void registerIntegrators() { |
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void registerIntegrators() { |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz")); |
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} |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
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void registerMinimizers() { |
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} |
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void registerMinimizers() { |
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MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); |
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MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); |
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} |
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} |
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void registerAll() { |
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void registerLattice(){ |
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LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
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} |
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void registerOBFormats(){ |
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static OpenBabel::AmberPrepFormat amberFormatInstance; |
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static OpenBabel::FingerprintFormat fingerprintFormatInstance; |
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static OpenBabel::OOPSEFormat oopseFormatInstance; |
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static OpenBabel::PDBFormat pdbFormatInstance; |
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static OpenBabel::PovrayFormat povaryFormatInstance; |
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static OpenBabel::SMIFormat smilesFormatInstance; |
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static OpenBabel::TinkerFormat tinkerFormatInstance; |
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static OpenBabel::XYZFormat xyzFormatInstance; |
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} |
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void registerAll() { |
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registerForceFields(); |
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registerIntegrators(); |
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registerMinimizers(); |
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} |
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} |
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} |
