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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 00:54:02 +00:00
parent a70ee2eadc
commit 9e1f8bcd6a
64 changed files with 1785 additions and 772 deletions
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21
src/fix_recenter.cpp
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@ -135,22 +135,31 @@ void FixRecenter::init()
void FixRecenter::initial_integrate()
{
// target COM
// bounding box around domain works for both orthog and triclinic
double xtarget,ytarget,ztarget;
double *bboxlo,*bboxhi;
if (scaleflag == 2) {
if (domain->triclinic == 0) {
bboxlo = domain->boxlo;
bboxhi = domain->boxhi;
} else {
bboxlo = domain->boxlo_bound;
bboxhi = domain->boxhi_bound;
}
}
if (xinitflag) xtarget = xinit;
else if (scaleflag == 2)
xtarget = domain->boxxlo + xcom*(domain->boxxhi - domain->boxxlo);
else if (scaleflag == 2) xtarget = bboxlo[0] + xcom*(bboxhi[0] - bboxlo[0]);
else xtarget = xcom;
if (yinitflag) ytarget = yinit;
else if (scaleflag == 2)
ytarget = domain->boxylo + ycom*(domain->boxyhi - domain->boxylo);
else if (scaleflag == 2) ytarget = bboxlo[1] + ycom*(bboxhi[1] - bboxlo[1]);
else ytarget = ycom;
if (zinitflag) ztarget = zinit;
else if (scaleflag == 2)
ztarget = domain->boxzlo + zcom*(domain->boxzhi - domain->boxzlo);
else if (scaleflag == 2) ztarget = bboxlo[2] + zcom*(bboxhi[2] - bboxlo[2]);
else ztarget = zcom;
// current COM