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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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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#include "brains/Register.hpp" |
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|
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#include "integrators/IntegratorFactory.hpp" |
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#include "integrators/IntegratorCreator.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "integrators/NVE.hpp" |
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#include "integrators/NVT.hpp" |
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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 "integrators/LangevinDynamics.hpp" |
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|
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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_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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|
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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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|
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|
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namespace oopse { |
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|
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|
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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_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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|
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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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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS")); |
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IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD")); |
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|
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|
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} |
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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 registerLattice(){ |
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LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
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} |
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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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|
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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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} |
