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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8037 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-03 14:58:24 +00:00
parent 301022e272
commit 2e1b7a0f0e
3 changed files with 12 additions and 5 deletions
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7
src/fix_deform.cpp
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@ -636,9 +636,11 @@ void FixDeform::init()
/* ----------------------------------------------------------------------
box flipped on previous step
reset box tilts for flipped config and create new box in domain
image_flip() adjusts image flags due to box shape change induced by flip
remap() puts atoms outside the new box back into the new box
image_tilt() adjusts image flags due to box shape change induced by flip
perform irregular on atoms in lamda coords to migrate atoms to new procs
important that image_flip comes before remap, since remap may change
image flags to new values, making eqs in doc of Domain:image_flip incorrect
------------------------------------------------------------------------- */
void FixDeform::pre_exchange()
@ -651,11 +653,12 @@ void FixDeform::pre_exchange()
domain->set_global_box();
domain->set_local_box();
domain->image_flip(flipxy,flipxz,flipyz);
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
domain->image_flip(flipxy,flipxz,flipyz);
domain->x2lamda(atom->nlocal);
irregular->migrate_atoms();