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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7782 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-02-14 20:14:03 +00:00
parent 860fbe49c1
commit 7a22c79244
18 changed files with 905 additions and 93 deletions
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13
src/compute_stress_atom.cpp
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@ -23,6 +23,7 @@
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "kspace.h"
#include "modify.h"
#include "fix.h"
#include "memory.h"
@ -47,11 +48,13 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
keflag = 1;
pairflag = 1;
bondflag = angleflag = dihedralflag = improperflag = 1;
kspaceflag = 1;
fixflag = 1;
} else {
keflag = 0;
pairflag = 0;
bondflag = angleflag = dihedralflag = improperflag = 0;
kspaceflag = 0;
fixflag = 0;
int iarg = 3;
while (iarg < narg) {
@ -61,6 +64,7 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1;
else if (strcmp(arg[iarg],"virial") == 0) {
pairflag = 1;
@ -175,6 +179,15 @@ void ComputeStressAtom::compute_peratom()
if (force->newton) comm->reverse_comm_compute(this);
// KSpace contribution is already per local atom
if (kspaceflag && force->kspace) {
double **vatom = force->kspace->vatom;
for (i = 0; i < nlocal; i++)
for (j = 0; j < 6; j++)
stress[i][j] += vatom[i][j];
}
// zero virial of atoms not in group
// only do this after comm since ghost contributions must be included