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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8395 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-25 22:03:31 +00:00
parent 8f6a8d13d5
commit 66c5617afb
83 changed files with 10821 additions and 639 deletions
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8
src/dump_dcd.cpp
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@ -180,7 +180,7 @@ void DumpDCD::pack(int *ids)
int *tag = atom->tag;
double **x = atom->x;
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -195,9 +195,9 @@ void DumpDCD::pack(int *ids)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
int ix = (image[i] & 1023) - 512;
int iy = (image[i] >> 10 & 1023) - 512;
int iz = (image[i] >> 20) - 512;
int ix = (image[i] & IMGMASK) - IMGMAX;
int iy = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
int iz = (image[i] >> IMG2BITS) - IMGMAX;
if (domain->triclinic) {
buf[m++] = x[i][0] + ix * xprd + iy * xy + iz * xz;