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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12245 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-08-01 23:40:44 +00:00
parent 00a803f04b
commit a12cc9cce8
5 changed files with 151 additions and 18 deletions
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41
src/domain.cpp
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@ -1740,3 +1740,44 @@ void Domain::box_corners()
corners[7][0] = 1.0; corners[7][1] = 1.0; corners[7][2] = 1.0;
lamda2x(corners[7],corners[7]);
}
/* ----------------------------------------------------------------------
compute 8 corner pts of my triclinic sub-box
8 are ordered with x changing fastest, then y, finally z
could be more efficient if just coded with xy,yz,xz explicitly
------------------------------------------------------------------------- */
void Domain::subbox_corners()
{
corners[0][0] = sublo_lamda[0]; corners[0][1] = sublo_lamda[1];
corners[0][2] = sublo_lamda[2];
lamda2x(corners[0],corners[0]);
corners[1][0] = subhi_lamda[0]; corners[1][1] = sublo_lamda[1];
corners[1][2] = sublo_lamda[2];
lamda2x(corners[1],corners[1]);
corners[2][0] = sublo_lamda[0]; corners[2][1] = subhi_lamda[1];
corners[2][2] = sublo_lamda[2];
lamda2x(corners[2],corners[2]);
corners[3][0] = subhi_lamda[0]; corners[3][1] = subhi_lamda[1];
corners[3][2] = sublo_lamda[2];
lamda2x(corners[3],corners[3]);
corners[4][0] = sublo_lamda[0]; corners[4][1] = sublo_lamda[1];
corners[4][2] = subhi_lamda[2];
lamda2x(corners[4],corners[4]);
corners[5][0] = subhi_lamda[0]; corners[5][1] = sublo_lamda[1];
corners[5][2] = subhi_lamda[2];
lamda2x(corners[5],corners[5]);
corners[6][0] = sublo_lamda[0]; corners[6][1] = subhi_lamda[1];
corners[6][2] = subhi_lamda[2];
lamda2x(corners[6],corners[6]);
corners[7][0] = subhi_lamda[0]; corners[7][1] = subhi_lamda[1];
corners[7][2] = subhi_lamda[2];
lamda2x(corners[7],corners[7]);
}