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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 "types/TorsionType.hpp" |
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namespace oopse { |
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struct TorsionData { |
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RealType angle; |
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RealType potential; |
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}; |
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/** |
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* @class Torsion Torsion.hpp "types/Torsion.hpp" |
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*/ |
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class Torsion { |
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public: |
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Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt); |
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struct TorsionDataSet { |
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RealType deltaV; |
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TorsionData prev; |
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TorsionData curr; |
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}; |
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virtual void calcForce(); |
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/** |
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* @class Torsion Torsion.hpp "types/Torsion.hpp" |
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*/ |
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class Torsion { |
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public: |
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Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt); |
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virtual ~Torsion() {} |
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virtual void calcForce(RealType& angle); |
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double getPotential() { |
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return potential_; |
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} |
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RealType getPotential() { |
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return potential_; |
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} |
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Atom* getAtomA() { |
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return atom1_; |
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} |
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Atom* getAtomA() { |
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return atom1_; |
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} |
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Atom* getAtomB() { |
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return atom2_; |
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} |
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Atom* getAtomB() { |
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return atom2_; |
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} |
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Atom* getAtomC() { |
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return atom3_; |
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} |
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Atom* getAtomC() { |
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return atom3_; |
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} |
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Atom* getAtomD() { |
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return atom4_; |
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} |
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Atom* getAtomD() { |
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return atom4_; |
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} |
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TorsionType * getTorsionType() { |
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return torsionType_; |
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} |
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TorsionType * getTorsionType() { |
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return torsionType_; |
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} |
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protected: |
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protected: |
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Atom* atom1_; |
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Atom* atom2_; |
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Atom* atom3_; |
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Atom* atom4_; |
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Atom* atom1_; |
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Atom* atom2_; |
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Atom* atom3_; |
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Atom* atom4_; |
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TorsionType* torsionType_; |
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TorsionType* torsionType_; |
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double potential_; |
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}; |
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RealType potential_; |
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}; |
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} |
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#endif //PRIMITIVES_TORSION_HPP |
