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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15291 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-12 22:59:27 +00:00
parent 6ec2346ca0
commit eec4d961c0
4 changed files with 5 additions and 11 deletions
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7
src/compute_pe.cpp
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@ -46,12 +46,12 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
pairflag = 1;
bondflag = angleflag = dihedralflag = improperflag = 1;
kspaceflag = 1;
thermoflag = 1;
fixflag = 1;
} else {
pairflag = 0;
bondflag = angleflag = dihedralflag = improperflag = 0;
kspaceflag = 0;
thermoflag = 0;
fixflag = 0;
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
@ -60,6 +60,7 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
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 error->all(FLERR,"Illegal compute pe command");
iarg++;
}
@ -94,7 +95,7 @@ double ComputePE::compute_scalar()
scalar += force->pair->etail / volume;
}
if (thermoflag && modify->n_thermo_energy) scalar += modify->thermo_energy();
if (fixflag && modify->n_thermo_energy) scalar += modify->thermo_energy();
return scalar;
}