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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file MoleculeCreator.hpp |
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* @author tlin |
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* @date 11/04/2004 |
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* @time 13:51am |
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* @version 1.0 |
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*/ |
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|
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#ifndef BRAINS_MOLECULECREATOR_HPP |
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#define BRAINS_MOLECULECREATOR_HPP |
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|
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#include "brains/SimInfo.hpp" |
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#include "types/AtomStamp.hpp" |
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#include "types/BondStamp.hpp" |
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#include "types/BendStamp.hpp" |
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#include "types/CutoffGroupStamp.hpp" |
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#include "types/RigidBodyStamp.hpp" |
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#include "types/TorsionStamp.hpp" |
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#include "primitives/Molecule.hpp" |
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namespace oopse { |
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|
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/** |
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* @class MoleculeCreator MoleculeCreator.hpp "brains/MoleculeCreator.hpp" |
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* @brief |
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*/ |
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class MoleculeCreator { |
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public: |
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virtual Molecule* createMolecule(ForceField* ff, MoleculeStamp *molStamp, |
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int stampId, int globalIndex, LocalIndexManager* localIndexMan); |
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|
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protected: |
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|
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/** Create an atom by its stamp */ |
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virtual Atom* createAtom(ForceField* ff, Molecule* mol, AtomStamp* stamp, |
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LocalIndexManager* localIndexMan); |
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|
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virtual RigidBody* createRigidBody(MoleculeStamp *molStamp, Molecule* mol, |
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RigidBodyStamp* rbStamp, LocalIndexManager* localIndexMan); |
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|
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virtual Bond* createBond(ForceField* ff, Molecule* mol, BondStamp* stamp); |
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virtual Bend* createBend(ForceField* ff, Molecule* mol, BendStamp* stamp); |
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virtual Torsion* createTorsion(ForceField* ff, Molecule* mol, TorsionStamp* stamp); |
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virtual CutoffGroup* createCutoffGroup(Molecule* mol, CutoffGroupStamp* stamp); |
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virtual CutoffGroup* createCutoffGroup(Molecule * mol, Atom* atom); |
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virtual void createConstraintPair(Molecule* mol); |
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|
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}; |
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|
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|
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} |
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#endif //BRAINS_MOLECULECREATOR_HPP |
