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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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* 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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* Triangle.hpp |
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* |
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* Purpose: Provide basic triangle class for oopse. Hates Particle class. |
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* Purpose: Provide basic triangle class for OpenMD. Hates Particle class. |
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* |
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* Created by Charles F. Vardeman II on 29 July 2008. |
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* @author Charles F. Vardeman II |
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* @version $Id: Triangle.hpp,v 1.4 2008-12-05 16:20:39 chuckv Exp $ |
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* @version $Id: Triangle.hpp,v 1.6 2009-11-25 20:02:01 gezelter Exp $ |
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* |
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*/ |
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|
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#define MATH_FACET_HPP |
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|
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#include "math/Vector3.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "config.h" |
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#include "primitives/StuntDouble.hpp" |
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|
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#include <vector> |
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|
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|
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namespace oopse { |
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namespace OpenMD { |
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|
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/** |
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* @class Triangle |
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* |
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* Triangle provides geometric data to oopse. Triangle includes |
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* Triangle provides geometric data to OpenMD. Triangle includes |
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* information about the normal, centroid and the atoms |
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* that belong to this triangle. |
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*/ |
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return a1 * b1 * c1 / sqrt(t1 * t2 * t3 * t4); |
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} |
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|
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Mat3x3d computeHydrodynamicTensor(RealType viscosity); |
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|
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private: |
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Mat3x3d hydro_tensor(const Vector3d& ri, const Vector3d& rj0, const Vector3d& rj1, const Vector3d& rj2,RealType s, RealType viscosity); |
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|
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/* Local Indentity of vertex atoms in pos array*/ |
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std::vector <StuntDouble*> vertexSD_; |
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Vector3d normal_; |
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|
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|
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} //End Namespace oopse |
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} //end namespace OpenMD |
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