forked from lijiext/lammps
moved matrix functions into separate MathExtra namespace in pair_mesocnt.h
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cdt1802
parent
a9a033de6f
commit
c06ba2b295
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@ -106,5 +106,82 @@ class PairMesoCNT : public Pair {
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}
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// inlined matrix functions
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namespace MathExtra {
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// set matrix to zero
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inline void zeromat3(double m[3][3])
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{
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m[0][0] = m[0][1] = m[0][2] = 0.0;
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m[1][0] = m[1][1] = m[1][2] = 0.0;
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m[2][0] = m[2][1] = m[2][2] = 0.0;
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}
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inline void zeromat3(double **m)
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{
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m[0][0] = m[0][1] = m[0][2] = 0.0;
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m[1][0] = m[1][1] = m[1][2] = 0.0;
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m[2][0] = m[2][1] = m[2][2] = 0.0;
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}
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// add two matrices
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inline void plus3(const double m[3][3], double **m2,
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double **ans)
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{
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ans[0][0] = m[0][0]+m2[0][0];
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ans[0][1] = m[0][1]+m2[0][1];
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ans[0][2] = m[0][2]+m2[0][2];
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ans[1][0] = m[1][0]+m2[1][0];
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ans[1][1] = m[1][1]+m2[1][1];
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ans[1][2] = m[1][2]+m2[1][2];
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ans[2][0] = m[2][0]+m2[2][0];
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ans[2][1] = m[2][1]+m2[2][1];
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ans[2][2] = m[2][2]+m2[2][2];
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}
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// subtract two matrices
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inline void minus3(const double m[3][3], const double m2[3][3],
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double ans[3][3])
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{
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ans[0][0] = m[0][0]-m2[0][0];
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ans[0][1] = m[0][1]-m2[0][1];
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ans[0][2] = m[0][2]-m2[0][2];
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ans[1][0] = m[1][0]-m2[1][0];
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ans[1][1] = m[1][1]-m2[1][1];
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ans[1][2] = m[1][2]-m2[1][2];
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ans[2][0] = m[2][0]-m2[2][0];
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ans[2][1] = m[2][1]-m2[2][1];
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ans[2][2] = m[2][2]-m2[2][2];
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}
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inline void minus3(double **m, const double m2[3][3],
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double ans[3][3])
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{
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ans[0][0] = m[0][0]-m2[0][0];
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ans[0][1] = m[0][1]-m2[0][1];
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ans[0][2] = m[0][2]-m2[0][2];
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ans[1][0] = m[1][0]-m2[1][0];
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ans[1][1] = m[1][1]-m2[1][1];
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ans[1][2] = m[1][2]-m2[1][2];
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ans[2][0] = m[2][0]-m2[2][0];
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ans[2][1] = m[2][1]-m2[2][1];
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ans[2][2] = m[2][2]-m2[2][2];
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}
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// compute outer product of two vectors
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inline void outer3(const double *v1, const double *v2,
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double ans[3][3])
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{
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ans[0][0] = v1[0]*v2[0]; ans[0][1] = v1[0]*v2[1]; ans[0][2] = v1[0]*v2[2];
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ans[1][0] = v1[1]*v2[0]; ans[1][1] = v1[1]*v2[1]; ans[1][2] = v1[1]*v2[2];
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ans[2][0] = v1[2]*v2[0]; ans[2][1] = v1[2]*v2[1]; ans[2][2] = v1[2]*v2[2];
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}
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}
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#endif
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#endif
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@ -48,8 +48,6 @@ namespace MathExtra {
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inline void col2mat(const double *ex, const double *ey, const double *ez,
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double m[3][3]);
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inline void zeromat3(double m[3][3]);
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inline void zeromat3(double **m);
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inline double det3(const double mat[3][3]);
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inline void diag_times3(const double *d, const double m[3][3],
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double ans[3][3]);
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@ -57,13 +55,6 @@ namespace MathExtra {
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double ans[3][3]);
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inline void plus3(const double m[3][3], const double m2[3][3],
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double ans[3][3]);
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inline void plus3(const double m[3][3], double **m2,
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double **ans);
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inline void minus3(const double m[3][3], const double m2[3][3],
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double ans[3][3]);
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inline void minus3(double **m, const double m2[3][3],
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double ans[3][3]);
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inline void outer3(const double *v1, const double *v2, double ans[3][3]);
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inline void times3(const double m[3][3], const double m2[3][3],
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double ans[3][3]);
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inline void transpose_times3(const double m[3][3], const double m2[3][3],
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@ -325,28 +316,6 @@ void MathExtra::col2mat(const double *ex, const double *ey, const double *ez,
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m[2][2] = ez[2];
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}
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/* ----------------------------------------------------------------------
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set matrix to zero
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------------------------------------------------------------------------- */
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inline void MathExtra::zeromat3(double m[3][3])
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{
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m[0][0] = m[0][1] = m[0][2] = 0.0;
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m[1][0] = m[1][1] = m[1][2] = 0.0;
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m[2][0] = m[2][1] = m[2][2] = 0.0;
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}
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/* ----------------------------------------------------------------------
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set matrix to zero
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------------------------------------------------------------------------- */
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inline void MathExtra::zeromat3(double **m)
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{
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m[0][0] = m[0][1] = m[0][2] = 0.0;
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m[1][0] = m[1][1] = m[1][2] = 0.0;
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m[2][0] = m[2][1] = m[2][2] = 0.0;
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}
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/* ----------------------------------------------------------------------
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determinant of a matrix
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------------------------------------------------------------------------- */
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@ -413,72 +382,6 @@ inline void MathExtra::plus3(const double m[3][3], const double m2[3][3],
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ans[2][2] = m[2][2]+m2[2][2];
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}
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/* ----------------------------------------------------------------------
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add two matrices
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------------------------------------------------------------------------- */
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inline void MathExtra::plus3(const double m[3][3], double **m2,
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double **ans)
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{
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ans[0][0] = m[0][0]+m2[0][0];
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ans[0][1] = m[0][1]+m2[0][1];
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ans[0][2] = m[0][2]+m2[0][2];
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ans[1][0] = m[1][0]+m2[1][0];
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ans[1][1] = m[1][1]+m2[1][1];
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ans[1][2] = m[1][2]+m2[1][2];
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ans[2][0] = m[2][0]+m2[2][0];
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ans[2][1] = m[2][1]+m2[2][1];
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ans[2][2] = m[2][2]+m2[2][2];
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}
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/* ----------------------------------------------------------------------
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subtract two matrices
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------------------------------------------------------------------------- */
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inline void MathExtra::minus3(const double m[3][3], const double m2[3][3],
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double ans[3][3])
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{
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ans[0][0] = m[0][0]-m2[0][0];
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ans[0][1] = m[0][1]-m2[0][1];
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ans[0][2] = m[0][2]-m2[0][2];
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ans[1][0] = m[1][0]-m2[1][0];
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ans[1][1] = m[1][1]-m2[1][1];
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ans[1][2] = m[1][2]-m2[1][2];
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ans[2][0] = m[2][0]-m2[2][0];
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ans[2][1] = m[2][1]-m2[2][1];
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ans[2][2] = m[2][2]-m2[2][2];
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}
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/* ----------------------------------------------------------------------
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subtract two matrices
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------------------------------------------------------------------------- */
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inline void MathExtra::minus3(double **m, const double m2[3][3],
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double ans[3][3])
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{
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ans[0][0] = m[0][0]-m2[0][0];
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ans[0][1] = m[0][1]-m2[0][1];
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ans[0][2] = m[0][2]-m2[0][2];
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ans[1][0] = m[1][0]-m2[1][0];
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ans[1][1] = m[1][1]-m2[1][1];
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ans[1][2] = m[1][2]-m2[1][2];
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ans[2][0] = m[2][0]-m2[2][0];
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ans[2][1] = m[2][1]-m2[2][1];
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ans[2][2] = m[2][2]-m2[2][2];
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}
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/* ----------------------------------------------------------------------
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add two matrices
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------------------------------------------------------------------------- */
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inline void MathExtra::outer3(const double *v1, const double *v2,
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double ans[3][3])
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{
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ans[0][0] = v1[0]*v2[0]; ans[0][1] = v1[0]*v2[1]; ans[0][2] = v1[0]*v2[2];
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ans[1][0] = v1[1]*v2[0]; ans[1][1] = v1[1]*v2[1]; ans[1][2] = v1[1]*v2[2];
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ans[2][0] = v1[2]*v2[0]; ans[2][1] = v1[2]*v2[1]; ans[2][2] = v1[2]*v2[2];
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}
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/* ----------------------------------------------------------------------
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multiply mat1 times mat2
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------------------------------------------------------------------------- */
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