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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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24
src/compute_gyration_molecule.cpp
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@ -136,7 +136,7 @@ void ComputeGyrationMolecule::compute_vector()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
int *image = atom->image;
tagint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -147,9 +147,9 @@ void ComputeGyrationMolecule::compute_vector()
for (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;
imol = molecule[i];
if (molmap) imol = molmap[imol-idlo];
else imol--;
@ -186,7 +186,7 @@ void ComputeGyrationMolecule::compute_array()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
int *image = atom->image;
tagint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -197,9 +197,9 @@ void ComputeGyrationMolecule::compute_array()
for (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;
imol = molecule[i];
if (molmap) imol = molmap[imol-idlo];
else imol--;
@ -243,7 +243,7 @@ void ComputeGyrationMolecule::molcom()
int *mask = atom->mask;
int *molecule = atom->molecule;
int *type = atom->type;
int *image = atom->image;
tagint *image = atom->image;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
@ -254,9 +254,9 @@ void ComputeGyrationMolecule::molcom()
for (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;
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
imol = molecule[i];