src/math/MatVec3.h

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#ifndef MATH_MATVEC3_HPP
#define MATH_MATVEC3_HPP

#include <math.h>
#include "utils/simError.h"
#ifdef __cplusplus
extern "C" {
#endif

  void   identityMat3(RealType A[3][3]);
  void   swapVectors3(RealType v1[3], RealType v2[3]);
  static RealType norm3(const RealType x[3]){ return sqrt(x[0]*x[0] + x[1]*x[1] + x[2]*x[2]); };
  RealType normalize3(RealType x[3]);
  void   matMul3(RealType a[3][3], RealType b[3][3], RealType out[3][3]);
  void   matVecMul3(RealType m[3][3], RealType inVec[3], RealType outVec[3]);
  RealType matDet3(RealType m[3][3]);
  void   invertMat3(RealType in[3][3], RealType out[3][3]);
  void   transposeMat3(RealType in[3][3], RealType out[3][3]);
  void   printMat3(RealType A[3][3]);
  void   printMat9(RealType A[9]);
  RealType matTrace3(RealType m[3][3]);
  void   crossProduct3(RealType a[3],RealType b[3], RealType out[3]);
  RealType dotProduct3(RealType a[3], RealType b[3]);
  void   diagonalize3x3(const RealType A[3][3],RealType w[3],RealType V[3][3]);
  int    JacobiN(RealType **a, int n, RealType *w, RealType **v);

#ifdef __cplusplus
}
#endif

#endif
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
Content type:	text/plain
File size:	3218 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
41
42			#ifndef MATH_MATVEC3_HPP
43			#define MATH_MATVEC3_HPP
44	gezelter	2
45			#include <math.h>
46	tim	3	#include "utils/simError.h"
47	gezelter	2	#ifdef __cplusplus
48			extern "C" {
49			#endif
50
51	tim	963	void identityMat3(RealType A[3][3]);
52			void swapVectors3(RealType v1[3], RealType v2[3]);
53			static RealType norm3(const RealType x[3]){ return sqrt(x[0]x[0] + x[1]x[1] + x[2]*x[2]); };
54			RealType normalize3(RealType x[3]);
55			void matMul3(RealType a[3][3], RealType b[3][3], RealType out[3][3]);
56			void matVecMul3(RealType m[3][3], RealType inVec[3], RealType outVec[3]);
57			RealType matDet3(RealType m[3][3]);
58			void invertMat3(RealType in[3][3], RealType out[3][3]);
59			void transposeMat3(RealType in[3][3], RealType out[3][3]);
60			void printMat3(RealType A[3][3]);
61			void printMat9(RealType A[9]);
62			RealType matTrace3(RealType m[3][3]);
63			void crossProduct3(RealType a[3],RealType b[3], RealType out[3]);
64			RealType dotProduct3(RealType a[3], RealType b[3]);
65			void diagonalize3x3(const RealType A[3][3],RealType w[3],RealType V[3][3]);
66			int JacobiN(RealType *a, int n, RealType w, RealType **v);
67	gezelter	2
68			#ifdef __cplusplus
69			}
70			#endif
71
72			#endif