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Added xsu, ysu, zsu to dump custom and dump cfg

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6044 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2011-04-29 23:40:14 +00:00
parent 21de807010
commit 7c04f95ce0
3 changed files with 254 additions and 13 deletions
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207
src/dump_custom.cpp
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@ -35,7 +35,9 @@ using namespace LAMMPS_NS;
// same list as in compute_property.cpp, also customize that command
enum{ID,MOL,TYPE,MASS,
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,
XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,MU,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
@ -563,6 +565,70 @@ int DumpCustom::count()
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == XSU) {
double **x = atom->x;
int *image = atom->image;
double boxxlo = domain->boxlo[0];
double invxprd = 1.0/domain->xprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = (x[i][0] - boxxlo) * invxprd + (image[i] & 1023) - 512;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == YSU) {
double **x = atom->x;
int *image = atom->image;
double boxylo = domain->boxlo[1];
double invyprd = 1.0/domain->yprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = (x[i][1] - boxylo) * invyprd + (image[i] >> 10 & 1023) - 512;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == ZSU) {
double **x = atom->x;
int *image = atom->image;
double boxzlo = domain->boxlo[2];
double invzprd = 1.0/domain->zprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = (x[i][2] - boxzlo) * invzprd + (image[i] >> 20) - 512;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == XSUTRI) {
double **x = atom->x;
int *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (i = 0; i < nlocal; i++)
dchoose[i] = h_inv[0]*(x[i][0]-boxlo[0]) +
h_inv[5]*(x[i][1]-boxlo[1]) +
h_inv[4]*(x[i][2]-boxlo[2]) +
(image[i] & 1023) - 512;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == YSUTRI) {
double **x = atom->x;
int *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (i = 0; i < nlocal; i++)
dchoose[i] = h_inv[1]*(x[i][1]-boxlo[1]) +
h_inv[3]*(x[i][2]-boxlo[2]) +
(image[i] >> 10 & 1023) - 512;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == ZSUTRI) {
double **x = atom->x;
int *image = atom->image;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (i = 0; i < nlocal; i++)
dchoose[i] = h_inv[2]*(x[i][2]-boxlo[2]) +
(image[i] >> 20) - 512;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == IX) {
int *image = atom->image;
for (i = 0; i < nlocal; i++)
@ -879,6 +945,18 @@ void DumpCustom::parse_fields(int narg, char **arg)
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zu_triclinic;
else pack_choice[i] = &DumpCustom::pack_zu;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"xsu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xsu_triclinic;
else pack_choice[i] = &DumpCustom::pack_xsu;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"ysu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_ysu_triclinic;
else pack_choice[i] = &DumpCustom::pack_ysu;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"zsu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zsu_triclinic;
else pack_choice[i] = &DumpCustom::pack_zsu;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"ix") == 0) {
pack_choice[i] = &DumpCustom::pack_ix;
vtype[i] = INT;
@ -1254,6 +1332,19 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[1],"zu") == 0 && domain->triclinic == 1)
thresh_array[nthresh] = ZUTRI;
else if (strcmp(arg[1],"xsu") == 0 && domain->triclinic == 0)
thresh_array[nthresh] = XSU;
else if (strcmp(arg[1],"xsu") == 0 && domain->triclinic == 1)
thresh_array[nthresh] = XSUTRI;
else if (strcmp(arg[1],"ysu") == 0 && domain->triclinic == 0)
thresh_array[nthresh] = YSU;
else if (strcmp(arg[1],"ysu") == 0 && domain->triclinic == 1)
thresh_array[nthresh] = YSUTRI;
else if (strcmp(arg[1],"zsu") == 0 && domain->triclinic == 0)
thresh_array[nthresh] = ZSU;
else if (strcmp(arg[1],"zsu") == 0 && domain->triclinic == 1)
thresh_array[nthresh] = ZSUTRI;
else if (strcmp(arg[1],"ix") == 0) thresh_array[nthresh] = IX;
else if (strcmp(arg[1],"iy") == 0) thresh_array[nthresh] = IY;
else if (strcmp(arg[1],"iz") == 0) thresh_array[nthresh] = IZ;
@ -1821,6 +1912,120 @@ void DumpCustom::pack_zu_triclinic(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_xsu(int n)
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
double boxxlo = domain->boxlo[0];
double invxprd = 1.0/domain->xprd;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = (x[i][0] - boxxlo) * invxprd + (image[i] & 1023) - 512;
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_ysu(int n)
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
double boxylo = domain->boxlo[1];
double invyprd = 1.0/domain->yprd;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = (x[i][1] - boxylo) * invyprd + (image[i] >> 10 & 1023) - 512;
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_zsu(int n)
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
double boxzlo = domain->boxlo[2];
double invzprd = 1.0/domain->zprd;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = (x[i][2] - boxzlo) * invzprd + (image[i] >> 20) - 512;
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_xsu_triclinic(int n)
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = h_inv[0]*(x[i][0]-boxlo[0]) +
h_inv[5]*(x[i][1]-boxlo[1]) +
h_inv[4]*(x[i][2]-boxlo[2]) +
(image[i] & 1023) - 512;
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_ysu_triclinic(int n)
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = h_inv[1]*(x[i][1]-boxlo[1]) +
h_inv[3]*(x[i][2]-boxlo[2]) +
(image[i] >> 10 & 1023) - 512;
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_zsu_triclinic(int n)
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
double *boxlo = domain->boxlo;
double *h_inv = domain->h_inv;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = h_inv[2]*(x[i][2]-boxlo[2]) +
(image[i] >> 20) - 512;
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_ix(int n)
{
int *image = atom->image;