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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-25 17:03:55 +00:00
parent 02adb67715
commit a5f54fa1e2
16 changed files with 160 additions and 144 deletions
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24
src/compute_property_atom.cpp
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@ -207,16 +207,16 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_eradius;
} else if (strcmp(arg[iarg],"evel") == 0) {
if (!atom->evel_flag)
} else if (strcmp(arg[iarg],"ervel") == 0) {
if (!atom->ervel_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_evel;
} else if (strcmp(arg[iarg],"eforce") == 0) {
if (!atom->eforce_flag)
pack_choice[i] = &ComputePropertyAtom::pack_ervel;
} else if (strcmp(arg[iarg],"erforce") == 0) {
if (!atom->erforce_flag)
error->all("Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_eforce;
pack_choice[i] = &ComputePropertyAtom::pack_erforce;
} else error->all("Invalid keyword in compute property/atom command");
}
@ -1073,14 +1073,14 @@ void ComputePropertyAtom::pack_eradius(int n)
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_evel(int n)
void ComputePropertyAtom::pack_ervel(int n)
{
double *evel = atom->evel;
double *ervel = atom->ervel;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = evel[i];
if (mask[i] & groupbit) buf[n] = ervel[i];
else buf[n] = 0.0;
n += nvalues;
}
@ -1088,14 +1088,14 @@ void ComputePropertyAtom::pack_evel(int n)
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_eforce(int n)
void ComputePropertyAtom::pack_erforce(int n)
{
double *eforce = atom->eforce;
double *erforce = atom->erforce;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = eforce[i];
if (mask[i] & groupbit) buf[n] = erforce[i];
else buf[n] = 0.0;
n += nvalues;
}