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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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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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11
src/compute_pe_atom.cpp
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@ -22,6 +22,7 @@
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "kspace.h"
#include "memory.h"
#include "error.h"
@ -43,9 +44,11 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
if (narg == 3) {
pairflag = 1;
bondflag = angleflag = dihedralflag = improperflag = 1;
kspaceflag = 1;
} else {
pairflag = 0;
bondflag = angleflag = dihedralflag = improperflag = 0;
kspaceflag = 0;
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
@ -53,6 +56,7 @@ ComputePEAtom::ComputePEAtom(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 error->all(FLERR,"Illegal compute pe/atom command");
iarg++;
}
@ -137,6 +141,13 @@ void ComputePEAtom::compute_peratom()
if (force->newton) comm->reverse_comm_compute(this);
// KSpace contribution is already per local atom
if (kspaceflag && force->kspace) {
double *eatom = force->kspace->eatom;
for (i = 0; i < nlocal; i++) energy[i] += eatom[i];
}
// zero energy of atoms not in group
// only do this after comm since ghost contributions must be included