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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-30 21:54:30 +00:00
parent d9df67ded2
commit 8fb52958ce
124 changed files with 4220 additions and 3618 deletions
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8
src/compute_pe.cpp
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@ -74,12 +74,8 @@ double ComputePE::compute_scalar()
invoked = 1;
double one = 0.0;
if (pairflag) {
if (force->pair) one += force->pair->eng_vdwl + force->pair->eng_coul;
if (force->bond) one += force->bond->eng_vdwl;
if (force->dihedral)
one += force->dihedral->eng_vdwl + force->dihedral->eng_coul;
}
if (pairflag && force->pair)
one += force->pair->eng_vdwl + force->pair->eng_coul;
if (atom->molecular) {
if (bondflag && force->bond) one += force->bond->energy;