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#ifndef __MATVEC3_H__ |
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#define __MATVEC3_H__ |
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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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* 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. 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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* 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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* |
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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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* 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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#ifndef MATH_MATVEC3_HPP |
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#define MATH_MATVEC3_HPP |
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#include <math.h> |
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#include "utils/simError.h" |
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extern "C" { |
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#endif |
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void identityMat3(double A[3][3]); |
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void swapVectors3(double v1[3], double v2[3]); |
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static double norm3(const double x[3]){ return sqrt(x[0]*x[0] + x[1]*x[1] + x[2]*x[2]); }; |
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double normalize3(double x[3]); |
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void matMul3(double a[3][3], double b[3][3], double out[3][3]); |
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void matVecMul3(double m[3][3], double inVec[3], double outVec[3]); |
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double matDet3(double m[3][3]); |
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void invertMat3(double in[3][3], double out[3][3]); |
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void transposeMat3(double in[3][3], double out[3][3]); |
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void printMat3(double A[3][3]); |
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void printMat9(double A[9]); |
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double matTrace3(double m[3][3]); |
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void crossProduct3(double a[3],double b[3], double out[3]); |
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double dotProduct3(double a[3], double b[3]); |
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void diagonalize3x3(const double A[3][3],double w[3],double V[3][3]); |
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int JacobiN(double **a, int n, double *w, double **v); |
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void identityMat3(RealType A[3][3]); |
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void swapVectors3(RealType v1[3], RealType v2[3]); |
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static RealType norm3(const RealType x[3]){ return sqrt(x[0]*x[0] + x[1]*x[1] + x[2]*x[2]); }; |
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RealType normalize3(RealType x[3]); |
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void matMul3(RealType a[3][3], RealType b[3][3], RealType out[3][3]); |
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void matVecMul3(RealType m[3][3], RealType inVec[3], RealType outVec[3]); |
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RealType matDet3(RealType m[3][3]); |
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void invertMat3(RealType in[3][3], RealType out[3][3]); |
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void transposeMat3(RealType in[3][3], RealType out[3][3]); |
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void printMat3(RealType A[3][3]); |
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void printMat9(RealType A[9]); |
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RealType matTrace3(RealType m[3][3]); |
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void crossProduct3(RealType a[3],RealType b[3], RealType out[3]); |
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RealType dotProduct3(RealType a[3], RealType b[3]); |
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void diagonalize3x3(const RealType A[3][3],RealType w[3],RealType V[3][3]); |
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int JacobiN(RealType **a, int n, RealType *w, RealType **v); |
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#ifdef __cplusplus |
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} |
