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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10351 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-25 20:24:46 +00:00
parent 48510d047b
commit 328cbc4db9
5 changed files with 92 additions and 4 deletions
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47
src/compute_property_atom.cpp
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@ -43,6 +43,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
// customize a new keyword by adding to if statement
pack_choice = new FnPtrPack[nvalues];
index = new int[nvalues];
int i;
for (int iarg = 3; iarg < narg; iarg++) {
@ -336,6 +337,21 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
} else if (strstr(arg[iarg],"i_") == arg[iarg]) {
int flag;
index[i] = atom->find_custom(&arg[iarg][2],flag);
if (index[i] < 0 || flag != 0)
error->all(FLERR,"Compute property/atom floating point "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_iname;
} else if (strstr(arg[iarg],"d_") == arg[iarg]) {
int flag;
index[i] = atom->find_custom(&arg[iarg][2],flag);
if (index[i] < 0 || flag != 1)
error->all(FLERR,"Compute property/atom integer "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_dname;
} else error->all(FLERR,"Invalid keyword in compute property/atom command");
}
@ -349,6 +365,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
ComputePropertyAtom::~ComputePropertyAtom()
{
delete [] pack_choice;
delete [] index;
memory->destroy(vector);
memory->destroy(array);
}
@ -1667,3 +1684,33 @@ void ComputePropertyAtom::pack_corner3z(int n)
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_iname(int n)
{
int *ivector = atom->ivector[index[n]];
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = ivector[i];
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_dname(int n)
{
double *dvector = atom->dvector[index[n]];
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = dvector[i];
else buf[n] = 0.0;
n += nvalues;
}
}