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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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This commit is contained in:
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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42
src/compute_property_atom.cpp
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@ -623,7 +623,7 @@ void ComputePropertyAtom::pack_zs_triclinic(int n)
void ComputePropertyAtom::pack_xu(int n)
{
double **x = atom->x;
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -631,7 +631,7 @@ void ComputePropertyAtom::pack_xu(int n)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit)
buf[n] = x[i][0] + ((image[i] & 1023) - 512) * xprd;
buf[n] = x[i][0] + ((image[i] & IMGMASK) - IMGMAX) * xprd;
else buf[n] = 0.0;
n += nvalues;
}
@ -642,7 +642,7 @@ void ComputePropertyAtom::pack_xu(int n)
void ComputePropertyAtom::pack_yu(int n)
{
double **x = atom->x;
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -650,7 +650,7 @@ void ComputePropertyAtom::pack_yu(int n)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit)
buf[n] = x[i][1] + ((image[i] >> 10 & 1023) - 512) * yprd;
buf[n] = x[i][1] + ((image[i] >> IMGBITS & IMGMASK) - IMGMAX) * yprd;
else buf[n] = 0.0;
n += nvalues;
}
@ -661,7 +661,7 @@ void ComputePropertyAtom::pack_yu(int n)
void ComputePropertyAtom::pack_zu(int n)
{
double **x = atom->x;
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -669,7 +669,7 @@ void ComputePropertyAtom::pack_zu(int n)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit)
buf[n] = x[i][2] + ((image[i] >> 20) - 512) * zprd;
buf[n] = x[i][2] + ((image[i] >> IMG2BITS) - IMGMAX) * zprd;
else buf[n] = 0.0;
n += nvalues;
}
@ -680,7 +680,7 @@ void ComputePropertyAtom::pack_zu(int n)
void ComputePropertyAtom::pack_xu_triclinic(int n)
{
double **x = atom->x;
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -689,9 +689,9 @@ void ComputePropertyAtom::pack_xu_triclinic(int n)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
xbox = (image[i] & 1023) - 512;
ybox = (image[i] >> 10 & 1023) - 512;
zbox = (image[i] >> 20) - 512;
xbox = (image[i] & IMGMASK) - IMGMAX;
ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
zbox = (image[i] >> IMG2BITS) - IMGMAX;
buf[n] = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox;
} else buf[n] = 0.0;
n += nvalues;
@ -703,7 +703,7 @@ void ComputePropertyAtom::pack_xu_triclinic(int n)
void ComputePropertyAtom::pack_yu_triclinic(int n)
{
double **x = atom->x;
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -712,8 +712,8 @@ void ComputePropertyAtom::pack_yu_triclinic(int n)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
ybox = (image[i] >> 10 & 1023) - 512;
zbox = (image[i] >> 20) - 512;
ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
zbox = (image[i] >> IMG2BITS) - IMGMAX;
buf[n] = x[i][1] + h[1]*ybox + h[3]*zbox;
} else buf[n] = 0.0;
n += nvalues;
@ -725,7 +725,7 @@ void ComputePropertyAtom::pack_yu_triclinic(int n)
void ComputePropertyAtom::pack_zu_triclinic(int n)
{
double **x = atom->x;
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -734,7 +734,7 @@ void ComputePropertyAtom::pack_zu_triclinic(int n)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
zbox = (image[i] >> 20) - 512;
zbox = (image[i] >> IMG2BITS) - IMGMAX;
buf[n] = x[i][2] + h[2]*zbox;
} else buf[n] = 0.0;
n += nvalues;
@ -745,12 +745,12 @@ void ComputePropertyAtom::pack_zu_triclinic(int n)
void ComputePropertyAtom::pack_ix(int n)
{
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = (image[i] & 1023) - 512;
if (mask[i] & groupbit) buf[n] = (image[i] & IMGMASK) - IMGMAX;
else buf[n] = 0.0;
n += nvalues;
}
@ -760,12 +760,12 @@ void ComputePropertyAtom::pack_ix(int n)
void ComputePropertyAtom::pack_iy(int n)
{
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = (image[i] >> 10 & 1023) - 512;
if (mask[i] & groupbit) buf[n] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
else buf[n] = 0.0;
n += nvalues;
}
@ -775,12 +775,12 @@ void ComputePropertyAtom::pack_iy(int n)
void ComputePropertyAtom::pack_iz(int n)
{
int *image = atom->image;
tagint *image = atom->image;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = (image[i] >> 20) - 512;
if (mask[i] & groupbit) buf[n] = (image[i] >> IMG2BITS) - IMGMAX;
else buf[n] = 0.0;
n += nvalues;
}