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enable triclinic for fix ave/grid

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This commit is contained in:
Steve Plimpton
2022-08-29 16:46:26 -06:00
parent 2f8075ae77
commit d67eed7e43
15 changed files with 137 additions and 139 deletions
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37
src/math_extra.cpp
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@ -577,8 +577,8 @@ void inertia_triangle(double *idiag, double *quat, double /*mass*/,
}
/* ----------------------------------------------------------------------
Build rotation matrix for a small angle rotation around the X axis
------------------------------------------------------------------------- */
build rotation matrix for a small angle rotation around the X axis
------------------------------------------------------------------------- */
void BuildRxMatrix(double R[3][3], const double angle)
{
@ -592,8 +592,8 @@ void BuildRxMatrix(double R[3][3], const double angle)
}
/* ----------------------------------------------------------------------
Build rotation matrix for a small angle rotation around the Y axis
------------------------------------------------------------------------- */
build rotation matrix for a small angle rotation around the Y axis
------------------------------------------------------------------------- */
void BuildRyMatrix(double R[3][3], const double angle)
{
@ -607,8 +607,8 @@ void BuildRyMatrix(double R[3][3], const double angle)
}
/* ----------------------------------------------------------------------
Build rotation matrix for a small angle rotation around the Z axis
------------------------------------------------------------------------- */
build rotation matrix for a small angle rotation around the Z axis
------------------------------------------------------------------------- */
void BuildRzMatrix(double R[3][3], const double angle)
{
@ -621,6 +621,31 @@ void BuildRzMatrix(double R[3][3], const double angle)
R[2][0] = 0.0; R[2][1] = 0.0; R[2][2] = 1.0;
}
/* ----------------------------------------------------------------------
convert a sphere in box coords to an ellipsoid in triclinic lamda (0-1) coords
h[6] = domain->h for size and shape of triclinic box
radius = radius of sphere in box coords
return dist[3] = tight (axis-aligned) bounding box in triclinic lamda coords
see: http://www.loria.fr/~shornus/ellipsoid-bbox.html (no longer online)
https://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
------------------------------------------------------------------------- */
void tribbox(double *h, double radius, double *dist)
{
double lx = h[0];
double ly = h[1];
double lz = h[2];
double yz = h[3];
double xz = h[4];
double xy = h[5];
dist[0] = radius * sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz +
lz*lz*xy*xy + xy*xy*yz*yz) / (lx*ly*lz);
dist[1] = radius * sqrt(lz*lz + yz*yz) / (ly*lz);
dist[2] = radius / lz;
}
/* ---------------------------------------------------------------------- */
}