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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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25
src/kspace.cpp
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@ -429,31 +429,6 @@ void KSpace::lamda2xvector(double *lamda, double *v)
v[2] = h[2]*lamda[2];
}
/* ----------------------------------------------------------------------
convert a sphere in box coords to an ellipsoid in lamda (0-1)
coords and return the tight (axis-aligned) bounding box, does not
preserve vector magnitude see:
http://www.loria.fr/~shornus/ellipsoid-bbox.html (no longer online) and
https://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
------------------------------------------------------------------------- */
void KSpace::kspacebbox(double r, double *b)
{
double *h = domain->h;
double lx,ly,lz,xy,xz,yz;
lx = h[0];
ly = h[1];
lz = h[2];
yz = h[3];
xz = h[4];
xy = h[5];
b[0] = r*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);
b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
b[2] = r/lz;
}
/* ----------------------------------------------------------------------
modify parameters of the KSpace style
------------------------------------------------------------------------- */