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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@378 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 22:07:17 +00:00
parent ff12c6b9b7
commit 2fa8f3d114
8 changed files with 164 additions and 105 deletions
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18
src/create_atoms.cpp
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@ -90,19 +90,19 @@ void CreateAtoms::command(int narg, char **arg)
} else error->all("Illegal create_atoms command");
}
// convert 8 corners of my sub-box from box coords to lattice coords
// min to max = bounding box around the pts in lattice space
// convert 8 corners of my subdomain from box coords to lattice coords
// for orthogonal, use corner pts of my subbox
// for triclinic, use bounding box of my subbox
// xyz min to max = bounding box around the domain corners in lattice space
int triclinic = domain->triclinic;
double *bboxlo,*bboxhi;
double bboxlo[3],bboxhi[3];
if (triclinic == 0) {
bboxlo = domain->sublo;
bboxhi = domain->subhi;
} else {
bboxlo = domain->sublo_bound;
bboxhi = domain->subhi_bound;
}
bboxlo[0] = domain->sublo[0]; bboxhi[0] = domain->subhi[0];
bboxlo[1] = domain->sublo[1]; bboxhi[1] = domain->subhi[1];
bboxlo[2] = domain->sublo[2]; bboxhi[2] = domain->subhi[2];
} else domain->bbox(domain->sublo_lamda,domain->subhi_lamda,bboxlo,bboxhi);
double xmin,ymin,zmin,xmax,ymax,zmax;
xmin = ymin = zmin = BIG;