ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@399 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2007-03-15 21:49:48 +00:00
parent 4a66c8dd14
commit ced2f61033
37 changed files with 810 additions and 286 deletions
Download Patch File Download Diff File Expand all files Collapse all files

37
src/atom_vec_atomic.cpp
View File

@ -14,6 +14,7 @@
#include "stdlib.h"
#include "atom_vec_atomic.h"
#include "atom.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "memory.h"
@ -102,9 +103,10 @@ void AtomVecAtomic::copy(int i, int j)
/* ---------------------------------------------------------------------- */
int AtomVecAtomic::pack_comm(int n, int *list, double *buf,
int pbc_flag, double *pbc_dist)
int pbc_flag, int *pbc)
{
int i,j,m;
double dx,dy,dz;
m = 0;
if (pbc_flag == 0) {
@ -115,11 +117,20 @@ int AtomVecAtomic::pack_comm(int n, int *list, double *buf,
buf[m++] = x[j][2];
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0]*domain->xprd;
dy = pbc[1]*domain->yprd;
dz = pbc[2]*domain->zprd;
} else {
dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
dz = pbc[2]*domain->zprd;
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + pbc_dist[0];
buf[m++] = x[j][1] + pbc_dist[1];
buf[m++] = x[j][2] + pbc_dist[2];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
}
}
return m;
@ -174,9 +185,10 @@ void AtomVecAtomic::unpack_reverse(int n, int *list, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecAtomic::pack_border(int n, int *list, double *buf,
int pbc_flag, double *pbc_dist)
int pbc_flag, int *pbc)
{
int i,j,m;
double dx,dy,dz;
m = 0;
if (pbc_flag == 0) {
@ -190,11 +202,20 @@ int AtomVecAtomic::pack_border(int n, int *list, double *buf,
buf[m++] = mask[j];
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0]*domain->xprd;
dy = pbc[1]*domain->yprd;
dz = pbc[2]*domain->zprd;
} else {
dx = pbc[0];
dy = pbc[1];
dz = pbc[2];
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + pbc_dist[0];
buf[m++] = x[j][1] + pbc_dist[1];
buf[m++] = x[j][2] + pbc_dist[2];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = tag[j];
buf[m++] = type[j];
buf[m++] = mask[j];