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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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* such damages. |
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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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* @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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#ifndef BRAINS_MOLECULECREATOR_HPP |
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#define BRAINS_MOLECULECREATOR_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 "types/InversionStamp.hpp" |
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#include "primitives/Molecule.hpp" |
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namespace oopse { |
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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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* @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, |
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LocalIndexManager* localIndexMan); |
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protected: |
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protected: |
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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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/** 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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virtual RigidBody* createRigidBody(MoleculeStamp *molStamp, Molecule* mol, |
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RigidBodyStamp* rbStamp, |
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LocalIndexManager* localIndexMan); |
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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, |
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TorsionStamp* stamp); |
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virtual Inversion* createInversion(ForceField* ff, Molecule* mol, |
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InversionStamp* stamp); |
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virtual CutoffGroup* createCutoffGroup(Molecule* mol, |
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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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virtual void createConstraintElem(Molecule* mol); |
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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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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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virtual void createConstraintElem(Molecule* mol); |
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}; |
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} |
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#endif //BRAINS_MOLECULECREATOR_HPP |
