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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 |
| 12 |
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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 |
| 10 |
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* notice, this list of conditions and the following disclaimer. |
| 11 |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 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 |
| 14 |
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* documentation and/or other materials provided with the |
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* distribution. |
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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 |
| 33 |
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* research, please cite the appropriate papers when you publish your |
| 34 |
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* work. Good starting points are: |
| 35 |
+ |
* |
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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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extern "C" { |
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#endif |
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|
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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]); |
| 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]); |
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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]); |
| 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); |
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|
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#ifdef __cplusplus |
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} |
