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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1219 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-12-06 16:23:12 +00:00
parent 0bb3fd9b06
commit b2af7fb88f
3 changed files with 61 additions and 22 deletions
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25
src/domain.cpp
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@ -678,7 +678,7 @@ void Domain::remap(double *x, int &image)
/* ----------------------------------------------------------------------
unmap the point via image flags
don't reset image flag
x overwritten with result, don't reset image flag
for triclinic, use h[] to add in tilt factors in other dims as needed
------------------------------------------------------------------------- */
@ -699,6 +699,29 @@ void Domain::unmap(double *x, int image)
}
}
/* ----------------------------------------------------------------------
unmap the point via image flags
result returned in y, don't reset image flag
for triclinic, use h[] to add in tilt factors in other dims as needed
------------------------------------------------------------------------- */
void Domain::unmap(double *x, int image, double *y)
{
int xbox = (image & 1023) - 512;
int ybox = (image >> 10 & 1023) - 512;
int zbox = (image >> 20) - 512;
if (triclinic == 0) {
y[0] = x[0] + xbox*xprd;
y[1] = x[1] + ybox*yprd;
y[2] = x[2] + zbox*zprd;
} else {
y[0] = x[0] + h[0]*xbox + h[5]*ybox + h[4]*zbox;
y[1] = x[1] + h[1]*ybox + h[3]*zbox;
y[2] = x[2] + h[2]*zbox;
}
}
/* ----------------------------------------------------------------------
create a lattice
delete it if style = none