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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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* 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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* 1. 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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* 2. 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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* 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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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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/** |
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#define PRIMITIVES_BEND_HPP |
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#include "primitives/Atom.hpp" |
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#include "types/BendType.hpp" |
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namespace oopse { |
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|
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class Bend { |
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public: |
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Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt) |
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: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {} |
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|
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|
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virtual void calcForce(); |
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|
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double getPotential() { |
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return potential_; |
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} |
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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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|
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Atom* getAtomC() { |
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return atom3_; |
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} |
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|
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BendType * getBendType() { |
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return bendType_; |
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} |
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protected: |
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|
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double potential_; |
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Atom* atom1_; |
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Atom* atom2_; |
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Atom* atom3_; |
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BendType* bendType_; /**< bend type */ |
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|
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}; |
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} //end namespace oopse |
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namespace OpenMD { |
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struct BendData { |
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RealType angle; |
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RealType potential; |
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}; |
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|
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struct BendDataSet { |
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RealType deltaV; |
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BendData prev; |
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BendData curr; |
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}; |
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|
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class Bend { |
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public: |
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Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt) |
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: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {} |
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|
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virtual ~Bend() {} |
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virtual void calcForce(RealType& angle); |
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|
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RealType getPotential() { |
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return potential_; |
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} |
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|
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Atom* getAtomA() { |
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return atom1_; |
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} |
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|
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Atom* getAtomB() { |
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return atom2_; |
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} |
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|
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Atom* getAtomC() { |
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return atom3_; |
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} |
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|
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BendType * getBendType() { |
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return bendType_; |
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} |
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protected: |
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|
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RealType potential_; |
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Atom* atom1_; |
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Atom* atom2_; |
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Atom* atom3_; |
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BendType* bendType_; /**< bend type */ |
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|
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}; |
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} //end namespace OpenMD |
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#endif //PRIMITIVES_BEND_HPP |
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