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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14696 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-03-01 18:22:28 +00:00
parent 23ab6d4c0c
commit d1a65e5f6a
9 changed files with 639 additions and 88 deletions
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52
src/fix_ave_histo.cpp
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@ -422,15 +422,32 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix for fix ave/histo not computed at compatible time");
} else if (which[i] == VARIABLE && kind == GLOBAL) {
} else if (which[i] == VARIABLE && kind == GLOBAL && mode == SCALAR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/histo does not exist");
if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0)
error->all(FLERR,"Fix ave/histo variable is not equal-style variable");
if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Fix ave/histo variable is not vector-style variable");
} else if (which[i] == VARIABLE && kind == GLOBAL && mode == VECTOR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/histo does not exist");
if (argindex[i] == 0 && input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Fix ave/histo variable is not vector-style variable");
if (argindex[i])
error->all(FLERR,"Fix ave/histo variable cannot be indexed");
} else if (which[i] == VARIABLE && kind == PERATOM) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/histo does not exist");
if (argindex[i] == 0 && input->variable->atomstyle(ivariable) == 0)
error->all(FLERR,"Fix ave/histo variable is not atom-style variable");
if (argindex[i])
error->all(FLERR,"Fix ave/histo variable cannot be indexed");
}
}
@ -719,19 +736,32 @@ void FixAveHisto::end_of_step()
fix->size_local_cols);
}
// evaluate equal-style or atom-style variable
// evaluate equal-style or vector-style or atom-style variable
} else if (which[i] == VARIABLE && kind == GLOBAL) {
bin_one(input->variable->compute_equal(m));
} else if (which[i] == VARIABLE) {
if (kind == GLOBAL && mode == SCALAR) {
if (j == 0) bin_one(input->variable->compute_equal(m));
else {
double *varvec;
int nvec = input->variable->compute_vector(m,&varvec);
if (nvec < j) bin_one(0.0);
else bin_one(varvec[j-1]);
}
} else if (which[i] == VARIABLE && kind == PERATOM) {
if (atom->nlocal > maxatom) {
memory->destroy(vector);
maxatom = atom->nmax;
memory->create(vector,maxatom,"ave/histo:vector");
} else if (kind == GLOBAL && mode == VECTOR) {
double *varvec;
int nvec = input->variable->compute_vector(m,&varvec);
bin_vector(nvec,varvec,1);
} else if (which[i] == VARIABLE && kind == PERATOM) {
if (atom->nlocal > maxatom) {
memory->destroy(vector);
maxatom = atom->nmax;
memory->create(vector,maxatom,"ave/histo:vector");
}
input->variable->compute_atom(m,igroup,vector,1,0);
bin_atoms(vector,1);
}
input->variable->compute_atom(m,igroup,vector,1,0);
bin_atoms(vector,1);
}
}