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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5064 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-10-18 18:33:01 +00:00
parent 1fd2673563
commit 93145d50a4
4 changed files with 430 additions and 6 deletions
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45
src/compute_property_molecule.cpp
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@ -32,7 +32,6 @@ ComputePropertyMolecule(LAMMPS *lmp, int narg, char **arg) :
error->all("Compute property/molecule requires molecular atom style");
nvalues = narg - 3;
if (nvalues == 1) size_array_cols = 0;
pack_choice = new FnPtrPack[nvalues];
@ -42,6 +41,8 @@ ComputePropertyMolecule(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg],"mol") == 0)
pack_choice[i] = &ComputePropertyMolecule::pack_mol;
else if (strcmp(arg[iarg],"count") == 0)
pack_choice[i] = &ComputePropertyMolecule::pack_count;
else error->all("Invalid keyword in compute property/molecule command");
}
@ -128,13 +129,45 @@ double ComputePropertyMolecule::memory_usage()
customize a new keyword by adding a method
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void ComputePropertyMolecule::pack_mol(int n)
{
for (int i = idlo; i <= idhi; i++)
if (molmap == NULL || molmap[i-idlo] >= 0) {
buf[n] = i;
for (int m = idlo; m <= idhi; m++)
if (molmap == NULL || molmap[m-idlo] >= 0) {
buf[n] = m;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyMolecule::pack_count(int n)
{
int i,m,imol;
int *count_one = new int[nmolecules];
for (m = 0; m < nmolecules; m++) count_one[m] = 0;
int *molecule = atom->molecule;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
imol = molecule[i];
if (molmap) imol = molmap[imol-idlo];
else imol--;
count_one[imol]++;
}
int *count_all = new int[nmolecules];
MPI_Allreduce(count_one,count_all,nmolecules,MPI_INT,MPI_SUM,world);
for (m = 0; m < nmolecules; m++)
if (molmap == NULL || molmap[m] >= 0) {
buf[n] = count_all[m];
n += nvalues;
}
delete [] count_one;
delete [] count_all;
}