1 |
/* |
2 |
* 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 |
* 1. Acknowledgement of the program authors must be made in any |
10 |
* publication of scientific results based in part on use of the |
11 |
* program. An acceptable form of acknowledgement is citation of |
12 |
* the article in which the program was described (Matthew |
13 |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
* Parallel Simulation Engine for Molecular Dynamics," |
16 |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
* |
18 |
* 2. Redistributions of source code must retain the above copyright |
19 |
* notice, this list of conditions and the following disclaimer. |
20 |
* |
21 |
* 3. Redistributions in binary form must reproduce the above copyright |
22 |
* notice, this list of conditions and the following disclaimer in the |
23 |
* documentation and/or other materials provided with the |
24 |
* distribution. |
25 |
* |
26 |
* This software is provided "AS IS," without a warranty of any |
27 |
* kind. All express or implied conditions, representations and |
28 |
* warranties, including any implied warranty of merchantability, |
29 |
* fitness for a particular purpose or non-infringement, are hereby |
30 |
* excluded. The University of Notre Dame and its licensors shall not |
31 |
* be liable for any damages suffered by licensee as a result of |
32 |
* using, modifying or distributing the software or its |
33 |
* derivatives. In no event will the University of Notre Dame or its |
34 |
* licensors be liable for any lost revenue, profit or data, or for |
35 |
* direct, indirect, special, consequential, incidental or punitive |
36 |
* damages, however caused and regardless of the theory of liability, |
37 |
* arising out of the use of or inability to use software, even if the |
38 |
* University of Notre Dame has been advised of the possibility of |
39 |
* such damages. |
40 |
*/ |
41 |
|
42 |
#ifndef MATH_MATVEC3_HPP |
43 |
#define MATH_MATVEC3_HPP |
44 |
|
45 |
#include <math.h> |
46 |
#include "utils/simError.h" |
47 |
#ifdef __cplusplus |
48 |
extern "C" { |
49 |
#endif |
50 |
|
51 |
void identityMat3(double A[3][3]); |
52 |
void swapVectors3(double v1[3], double v2[3]); |
53 |
static double norm3(const double x[3]){ return sqrt(x[0]*x[0] + x[1]*x[1] + x[2]*x[2]); }; |
54 |
double normalize3(double x[3]); |
55 |
void matMul3(double a[3][3], double b[3][3], double out[3][3]); |
56 |
void matVecMul3(double m[3][3], double inVec[3], double outVec[3]); |
57 |
double matDet3(double m[3][3]); |
58 |
void invertMat3(double in[3][3], double out[3][3]); |
59 |
void transposeMat3(double in[3][3], double out[3][3]); |
60 |
void printMat3(double A[3][3]); |
61 |
void printMat9(double A[9]); |
62 |
double matTrace3(double m[3][3]); |
63 |
void crossProduct3(double a[3],double b[3], double out[3]); |
64 |
double dotProduct3(double a[3], double b[3]); |
65 |
void diagonalize3x3(const double A[3][3],double w[3],double V[3][3]); |
66 |
int JacobiN(double **a, int n, double *w, double **v); |
67 |
|
68 |
#ifdef __cplusplus |
69 |
} |
70 |
#endif |
71 |
|
72 |
#endif |