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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1360 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-01-09 21:56:57 +00:00
parent 6eacb0b5f9
commit b2b8adfae9
99 changed files with 487 additions and 375 deletions
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19
src/compute_stress_atom.cpp
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@ -22,6 +22,8 @@
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "modify.h"
#include "fix.h"
#include "memory.h"
#include "error.h"
@ -46,10 +48,12 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
keflag = 1;
pairflag = 1;
bondflag = angleflag = dihedralflag = improperflag = 1;
fixflag = 1;
} else {
keflag = 0;
pairflag = 0;
bondflag = angleflag = dihedralflag = improperflag = 0;
fixflag = 0;
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
@ -58,6 +62,7 @@ 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],"fix") == 0) fixflag = 1;
else error->all("Illegal compute stress/atom command");
iarg++;
}
@ -148,7 +153,19 @@ void ComputeStressAtom::compute_peratom()
stress[i][j] += vatom[i][j];
}
// communicate ghost energy between neighbor procs
// add in per-atom contributions from relevant fixes
if (fixflag) {
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->virial_flag) {
double **vatom = modify->fix[i]->vatom;
for (i = 0; i < nlocal; i++)
for (j = 0; j < 6; j++)
stress[i][j] += vatom[i][j];
}
}
// communicate ghost atom virials between neighbor procs
if (force->newton) comm->reverse_comm_compute(this);