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@4795 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2010-09-15 22:16:20 +00:00
parent 1d3b37782f
commit ded8b22c19
19 changed files with 909 additions and 747 deletions
Download Patch File Download Diff File Expand all files Collapse all files

60
src/dump_atom.cpp
View File

@ -34,7 +34,7 @@ DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
/* ---------------------------------------------------------------------- */
void DumpAtom::init()
void DumpAtom::init_style()
{
if (image_flag == 0) size_one = 5;
else size_one = 8;
@ -146,9 +146,9 @@ int DumpAtom::count()
/* ---------------------------------------------------------------------- */
int DumpAtom::pack()
void DumpAtom::pack(int *ids)
{
return (this->*pack_choice)();
(this->*pack_choice)(ids);
}
/* ---------------------------------------------------------------------- */
@ -233,8 +233,10 @@ void DumpAtom::header_item_triclinic(int ndump)
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_scale_image()
void DumpAtom::pack_scale_image(int *ids)
{
int m,n;
int *tag = atom->tag;
int *type = atom->type;
int *image = atom->image;
@ -246,7 +248,7 @@ int DumpAtom::pack_scale_image()
double invyprd = 1.0/domain->yprd;
double invzprd = 1.0/domain->zprd;
int m = 0;
m = n = 00;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
@ -257,15 +259,16 @@ int DumpAtom::pack_scale_image()
buf[m++] = (image[i] & 1023) - 512;
buf[m++] = (image[i] >> 10 & 1023) - 512;
buf[m++] = (image[i] >> 20) - 512;
if (ids) ids[n++] = tag[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_scale_noimage()
void DumpAtom::pack_scale_noimage(int *ids)
{
int m,n;
int *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
@ -276,7 +279,7 @@ int DumpAtom::pack_scale_noimage()
double invyprd = 1.0/domain->yprd;
double invzprd = 1.0/domain->zprd;
int m = 0;
m = n = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
@ -284,15 +287,16 @@ int DumpAtom::pack_scale_noimage()
buf[m++] = (x[i][0] - boxxlo) * invxprd;
buf[m++] = (x[i][1] - boxylo) * invyprd;
buf[m++] = (x[i][2] - boxzlo) * invzprd;
if (ids) ids[n++] = tag[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_scale_image_triclinic()
void DumpAtom::pack_scale_image_triclinic(int *ids)
{
int m,n;
int *tag = atom->tag;
int *type = atom->type;
int *image = atom->image;
@ -302,7 +306,7 @@ int DumpAtom::pack_scale_image_triclinic()
double lamda[3];
int m = 0;
m = n = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
@ -314,15 +318,16 @@ int DumpAtom::pack_scale_image_triclinic()
buf[m++] = (image[i] & 1023) - 512;
buf[m++] = (image[i] >> 10 & 1023) - 512;
buf[m++] = (image[i] >> 20) - 512;
if (ids) ids[n++] = tag[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_scale_noimage_triclinic()
void DumpAtom::pack_scale_noimage_triclinic(int *ids)
{
int m,n;
int *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
@ -331,7 +336,7 @@ int DumpAtom::pack_scale_noimage_triclinic()
double lamda[3];
int m = 0;
m = n = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
@ -340,15 +345,16 @@ int DumpAtom::pack_scale_noimage_triclinic()
buf[m++] = lamda[0];
buf[m++] = lamda[1];
buf[m++] = lamda[2];
if (ids) ids[n++] = tag[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_noscale_image()
void DumpAtom::pack_noscale_image(int *ids)
{
int m,n;
int *tag = atom->tag;
int *type = atom->type;
int *image = atom->image;
@ -356,7 +362,7 @@ int DumpAtom::pack_noscale_image()
double **x = atom->x;
int nlocal = atom->nlocal;
int m = 0;
m = n = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
@ -367,22 +373,23 @@ int DumpAtom::pack_noscale_image()
buf[m++] = (image[i] & 1023) - 512;
buf[m++] = (image[i] >> 10 & 1023) - 512;
buf[m++] = (image[i] >> 20) - 512;
if (ids) ids[n++] = tag[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::pack_noscale_noimage()
void DumpAtom::pack_noscale_noimage(int *ids)
{
int m,n;
int *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
double **x = atom->x;
int nlocal = atom->nlocal;
int m = 0;
m = n = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
buf[m++] = tag[i];
@ -390,9 +397,8 @@ int DumpAtom::pack_noscale_noimage()
buf[m++] = x[i][0];
buf[m++] = x[i][1];
buf[m++] = x[i][2];
if (ids) ids[n++] = tag[i];
}
return m;
}
/* ---------------------------------------------------------------------- */