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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2455 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-01-13 15:40:03 +00:00
parent b511b9febb
commit 216f4bb3f7
4 changed files with 301 additions and 37 deletions
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70
src/dump_atom.cpp
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@ -40,12 +40,6 @@ DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
void DumpAtom::init()
{
// this error check cannot occur in constructor since scale_flag = 1
// is the default and it can be changed by dump_modify
if (scale_flag && domain->triclinic)
error->all("Cannot dump scaled coords with triclinic box");
if (image_flag == 0) size_one = 5;
else size_one = 8;
@ -72,10 +66,14 @@ void DumpAtom::init()
if (binary) header_choice = &DumpAtom::header_binary;
else header_choice = &DumpAtom::header_item;
if (scale_flag == 1 && image_flag == 0)
if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0)
pack_choice = &DumpAtom::pack_scale_noimage;
else if (scale_flag == 1 && image_flag == 1)
else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0)
pack_choice = &DumpAtom::pack_scale_image;
else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1)
pack_choice = &DumpAtom::pack_scale_noimage_triclinic;
else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1)
pack_choice = &DumpAtom::pack_scale_image_triclinic;
else if (scale_flag == 0 && image_flag == 0)
pack_choice = &DumpAtom::pack_noscale_noimage;
else if (scale_flag == 0 && image_flag == 1)
@ -236,6 +234,62 @@ int DumpAtom::pack_scale_noimage()
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_scale_image_triclinic()
{
int *tag = atom->tag;
int *type = atom->type;
int *image = atom->image;
int *mask = atom->mask;
double **x = atom->x;
int nlocal = atom->nlocal;
double lamda[3];
int m = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
buf[m++] = type[i];
domain->x2lamda(x[i],lamda);
buf[m++] = lamda[0];
buf[m++] = lamda[1];
buf[m++] = lamda[2];
buf[m++] = (image[i] & 1023) - 512;
buf[m++] = (image[i] >> 10 & 1023) - 512;
buf[m++] = (image[i] >> 20) - 512;
}
return m;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_scale_noimage_triclinic()
{
int *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
double **x = atom->x;
int nlocal = atom->nlocal;
double lamda[3];
int m = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
buf[m++] = type[i];
domain->x2lamda(x[i],lamda);
buf[m++] = lamda[0];
buf[m++] = lamda[1];
buf[m++] = lamda[2];
}
return m;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_noscale_image()
{
int *tag = atom->tag;