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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5947 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-04-15 22:25:19 +00:00
parent 74c219743e
commit 8ff0659bae
62 changed files with 1016 additions and 822 deletions
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85
src/compute_property_atom.cpp
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@ -14,6 +14,7 @@
#include "string.h"
#include "compute_property_atom.h"
#include "atom.h"
#include "atom_vec_ellipsoid.h"
#include "update.h"
#include "domain.h"
#include "memory.h"
@ -167,39 +168,39 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
pack_choice[i] = &ComputePropertyAtom::pack_angmomz;
} else if (strcmp(arg[iarg],"shapex") == 0) {
if (!atom->shape_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec) error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_shapex;
} else if (strcmp(arg[iarg],"shapey") == 0) {
if (!atom->shape_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec) error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_shapey;
} else if (strcmp(arg[iarg],"shapez") == 0) {
if (!atom->shape_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec) error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_shapez;
} else if (strcmp(arg[iarg],"quatw") == 0) {
if (!atom->quat_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec) error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatw;
} else if (strcmp(arg[iarg],"quati") == 0) {
if (!atom->quat_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec) error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quati;
} else if (strcmp(arg[iarg],"quatj") == 0) {
if (!atom->quat_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec) error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatj;
} else if (strcmp(arg[iarg],"quatk") == 0) {
if (!atom->quat_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec) error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatk;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
@ -973,12 +974,14 @@ void ComputePropertyAtom::pack_angmomz(int n)
void ComputePropertyAtom::pack_shapex(int n)
{
double **shape = atom->shape;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = shape[i][0];
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].shape[0];
else buf[n] = 0.0;
n += nvalues;
}
@ -988,12 +991,14 @@ void ComputePropertyAtom::pack_shapex(int n)
void ComputePropertyAtom::pack_shapey(int n)
{
double **shape = atom->shape;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = shape[i][1];
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].shape[1];
else buf[n] = 0.0;
n += nvalues;
}
@ -1003,12 +1008,14 @@ void ComputePropertyAtom::pack_shapey(int n)
void ComputePropertyAtom::pack_shapez(int n)
{
double **shape = atom->shape;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = shape[i][2];
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].shape[2];
else buf[n] = 0.0;
n += nvalues;
}
@ -1018,12 +1025,14 @@ void ComputePropertyAtom::pack_shapez(int n)
void ComputePropertyAtom::pack_quatw(int n)
{
double **quat = atom->quat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = quat[i][0];
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[0];
else buf[n] = 0.0;
n += nvalues;
}
@ -1033,12 +1042,14 @@ void ComputePropertyAtom::pack_quatw(int n)
void ComputePropertyAtom::pack_quati(int n)
{
double **quat = atom->quat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = quat[i][1];
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[1];
else buf[n] = 0.0;
n += nvalues;
}
@ -1048,12 +1059,14 @@ void ComputePropertyAtom::pack_quati(int n)
void ComputePropertyAtom::pack_quatj(int n)
{
double **quat = atom->quat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = quat[i][2];
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[2];
else buf[n] = 0.0;
n += nvalues;
}
@ -1063,12 +1076,14 @@ void ComputePropertyAtom::pack_quatj(int n)
void ComputePropertyAtom::pack_quatk(int n)
{
double **quat = atom->quat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = quat[i][3];
if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].quat[3];
else buf[n] = 0.0;
n += nvalues;
}