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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@776 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-08-06 17:09:24 +00:00
parent 6712ee3501
commit 7b54985e58
2 changed files with 19 additions and 7 deletions
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22
src/domain.cpp
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@ -270,23 +270,27 @@ void Domain::set_local_box()
/* ----------------------------------------------------------------------
reset global & local boxes due to global box boundary changes
if shrink-wrapped, determine atom extent and reset boxlo/hi
shrink-wrapping only occurs in non-periodic, non-triclinic dims
if shrink-wrapped and triclinic, perform shrink-wrap in box coords
------------------------------------------------------------------------- */
void Domain::reset_box()
{
if (nonperiodic == 2) {
// convert back to box coords for shrink-wrap operation
if (triclinic) lamda2x(atom->nlocal);
// compute extent of atoms on this proc
double extent[3][2],all[3][2];
extent[2][0] = extent[1][0] = extent[0][0] = BIG;
extent[2][1] = extent[1][1] = extent[0][1] = -BIG;
double **x = atom->x;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
extent[0][0] = MIN(extent[0][0],x[i][0]);
extent[0][1] = MAX(extent[0][1],x[i][0]);
@ -306,8 +310,8 @@ void Domain::reset_box()
MPI_Allreduce(extent,all,6,MPI_DOUBLE,MPI_MAX,world);
// in shrink-wrapped dims, set box by atom extent
// if set, observe min box size settings
// if minimum set, enforce min box size settings
if (xperiodic == 0) {
if (boundary[0][0] == 2) boxlo[0] = -all[0][0] - SMALL;
else if (boundary[0][0] == 3) boxlo[0] = MIN(-all[0][0]-SMALL,minxlo);
@ -333,6 +337,14 @@ void Domain::reset_box()
set_global_box();
set_local_box();
// if shrink-wrapped, convert to lamda coords for new box
// must re-invoke pbc() b/c x2lamda result can be outside 0,1 due to roundoff
if (nonperiodic == 2 && triclinic) {
x2lamda(atom->nlocal);
pbc();
}
}
/* ----------------------------------------------------------------------

4
src/domain.h
View File

@ -52,10 +52,10 @@ class Domain : protected Pointers {
double boxlo_lamda[3],boxhi_lamda[3]; // lamda box = (0,1)
double boxlo_bound[3],boxhi_bound[3]; // bounding box of tilted domain
// orthogonal box
// orthogonal box & triclinic box
double minxlo,minxhi; // minimum size of global box
double minylo,minyhi; // when shrink-wrapping
double minzlo,minzhi; // no shrink-wrapping for triclinic
double minzlo,minzhi; // tri only possible for non-skew dims
// orthogonal box
double sublo[3],subhi[3]; // sub-box bounds on this proc