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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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77
src/fix_store_state.cpp
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@ -167,23 +167,6 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
if (!atom->angmom_flag)
error->all("Fix store/state for atom property that isn't allocated");
pack_choice[nvalues++] = &FixStoreState::pack_angmomz;
} else if (strcmp(arg[iarg],"quatw") == 0) {
if (!atom->quat_flag)
error->all("Fix store/state for atom property that isn't allocated");
pack_choice[nvalues++] = &FixStoreState::pack_quatw;
} else if (strcmp(arg[iarg],"quati") == 0) {
if (!atom->quat_flag)
error->all("Fix store/state for atom property that isn't allocated");
pack_choice[nvalues++] = &FixStoreState::pack_quati;
} else if (strcmp(arg[iarg],"quatj") == 0) {
if (!atom->quat_flag)
error->all("Fix store/state for atom property that isn't allocated");
pack_choice[nvalues++] = &FixStoreState::pack_quatj;
} else if (strcmp(arg[iarg],"quatk") == 0) {
if (!atom->quat_flag)
error->all("Fix store/state for atom property that isn't allocated");
pack_choice[nvalues++] = &FixStoreState::pack_quatk;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
error->all("Fix store/state for atom property that isn't allocated");
@ -1231,66 +1214,6 @@ void FixStoreState::pack_angmomz(int n)
/* ---------------------------------------------------------------------- */
void FixStoreState::pack_quatw(int n)
{
double **quat = atom->quat;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) vbuf[n] = quat[i][0];
else vbuf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void FixStoreState::pack_quati(int n)
{
double **quat = atom->quat;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) vbuf[n] = quat[i][1];
else vbuf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void FixStoreState::pack_quatj(int n)
{
double **quat = atom->quat;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) vbuf[n] = quat[i][2];
else vbuf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void FixStoreState::pack_quatk(int n)
{
double **quat = atom->quat;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) vbuf[n] = quat[i][3];
else vbuf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void FixStoreState::pack_tqx(int n)
{
double **torque = atom->torque;