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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@781 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-08-07 13:44:22 +00:00
parent 5c09d455db
commit 186aec6b7e
4 changed files with 82 additions and 57 deletions
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25
src/fix_deposit.cpp
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@ -58,14 +58,12 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
options(narg-7,&arg[7]);
// error check on region
// error check on region and its extent being inside simulation box
if (iregion == -1) error->all("Must specify a region in fix deposit");
if (domain->regions[iregion]->interior == 0)
error->all("Must use region with side = in with fix deposit");
// store extent of region
xlo = domain->regions[iregion]->extent_xlo;
xhi = domain->regions[iregion]->extent_xhi;
ylo = domain->regions[iregion]->extent_ylo;
@ -73,6 +71,18 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
zlo = domain->regions[iregion]->extent_zlo;
zhi = domain->regions[iregion]->extent_zhi;
if (domain->triclinic == 0) {
if (xlo < domain->boxlo[0] || xhi > domain->boxhi[0] ||
ylo < domain->boxlo[1] || yhi > domain->boxhi[1] ||
zlo < domain->boxlo[2] || zhi > domain->boxhi[2])
error->all("Deposition region extends outside simulation box");
} else {
if (xlo < domain->boxlo_bound[0] || xhi > domain->boxhi_bound[0] ||
ylo < domain->boxlo_bound[1] || yhi > domain->boxhi_bound[1] ||
zlo < domain->boxlo_bound[2] || zhi > domain->boxhi_bound[2])
error->all("Deposition region extends outside simulation box");
}
// setup scaling
if (scaleflag && domain->lattice == NULL)
@ -106,15 +116,6 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
vzlo *= zscale;
vzhi *= zscale;
// store extent of region
xlo = domain->regions[iregion]->extent_xlo;
xhi = domain->regions[iregion]->extent_xhi;
ylo = domain->regions[iregion]->extent_ylo;
yhi = domain->regions[iregion]->extent_yhi;
zlo = domain->regions[iregion]->extent_zlo;
zhi = domain->regions[iregion]->extent_zhi;
// random number generator, same for all procs
random = new RanPark(lmp,seed);