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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3508 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-04 21:03:54 +00:00
parent 39edb1a6c2
commit 97cfbf8fb4
57 changed files with 272 additions and 232 deletions
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6
src/compute_displace_atom.cpp
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@ -33,7 +33,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
if (narg != 3) error->all("Illegal compute displace/atom command");
peratom_flag = 1;
size_peratom = 4;
size_peratom_cols = 4;
// create a new fix coord/original style
// id = compute-ID + coord_original, fix group = compute group
@ -90,14 +90,14 @@ void ComputeDisplaceAtom::compute_peratom()
nmax = atom->nmax;
displace =
memory->create_2d_double_array(nmax,4,"displace/atom:displace");
vector_atom = displace;
array_atom = displace;
}
// dx,dy,dz = displacement of atom from original position
// original unwrapped position is stored by fix
// for triclinic, need to unwrap current atom coord via h matrix
double **xoriginal = fix->vector_atom;
double **xoriginal = fix->array_atom;
double **x = atom->x;
int *mask = atom->mask;