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gezelter |
1930 |
/* |
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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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gezelter |
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#ifndef TYPES_DIRECTIONALATOMTYPE_HPP |
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#define TYPES_DIRECTIONALATOMTYPE_HPP |
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#include "types/AtomType.hpp" |
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#include "math/SquareMatrix3.hpp" |
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namespace oopse { |
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gezelter |
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/** |
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* @class DirectionalAtomType |
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* |
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* DirectionalAtomType is what OOPSE looks to for unchanging data |
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* about a directional atoms. |
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*/ |
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class DirectionalAtomType : public AtomType { |
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gezelter |
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gezelter |
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public: |
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gezelter |
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gezelter |
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DirectionalAtomType() : AtomType() { atp.is_Directional = 1; } |
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gezelter |
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|
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gezelter |
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Mat3x3d getI() {return I;} |
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gezelter |
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gezelter |
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void setI(Mat3x3d theI) {I = theI;} |
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gezelter |
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gezelter |
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RotMat3x3d getElectroBodyFrame() { |
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return electroBodyFrame_; |
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} |
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void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) { |
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electroBodyFrame_ =electroBodyFrame; |
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} |
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void setDipole() { atp.is_Dipole = 1; } |
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void setQuadrupole() { atp.is_Quadrupole = 1; } |
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void setGayBerne() { atp.is_GayBerne = 1; } |
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void setSticky() { atp.is_Sticky = 1; } |
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void setShape() { atp.is_Shape = 1;} |
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virtual void complete(); |
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private: |
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Mat3x3d I; |
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RotMat3x3d electroBodyFrame_; |
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}; |
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struct StickyParam { |
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double w0; |
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double v0; |
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double v0p; |
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double rl; |
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double ru; |
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double rlp; |
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double rup; |
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}; |
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typedef SimpleTypeData<StickyParam> StickyParamGenericData; |
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typedef SimpleTypeData<Vector3d> Vector3dGenericData; |
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gezelter |
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} |
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#endif |