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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12820 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-12-09 19:37:05 +00:00
parent ced125c2b4
commit 792d174d10
3 changed files with 10 additions and 5 deletions
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5
src/compute.cpp
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@ -93,6 +93,11 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
datamask = ALL_MASK;
datamask_ext = ALL_MASK;
// force init to zero in case these are used as logicals
vector = vector_atom = vector_local = NULL;
array = array_atom = array_local = NULL;
}
/* ---------------------------------------------------------------------- */

9
src/compute_atom_molecule.cpp
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@ -106,7 +106,7 @@ ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute atom/molecule does not exist");
if (modify->fix[ifix]->peratom_flag)
if (modify->fix[ifix]->peratom_flag == 0)
error->all(FLERR,"Compute atom/molecule fix does not "
"calculate per-atom values");
if (argindex[i] == 0 &&
@ -299,9 +299,8 @@ void ComputeAtomMolecule::compute_one(int m)
peratom = compute->vector_atom;
nstride = 1;
} else {
if (compute->array_atom) peratom = &compute->array_atom[0][aidx-1];
else peratom = NULL;
nstride = compute->size_array_cols;
peratom = &compute->array_atom[0][aidx-1];
nstride = compute->size_peratom_cols;
}
// access fix fields, check if fix frequency is a match
@ -317,7 +316,7 @@ void ComputeAtomMolecule::compute_one(int m)
nstride = 1;
} else {
peratom = &fix->array_atom[0][aidx-1];
nstride = fix->size_array_cols;
nstride = fix->size_peratom_cols;
}
// evaluate atom-style variable

1
src/fix_gravity.cpp
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@ -41,6 +41,7 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
{
if (narg < 5) error->all(FLERR,"Illegal fix gravity command");
dynamic_group_allow = 1;
scalar_flag = 1;
global_freq = 1;
extscalar = 1;