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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
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src/modify.cpp
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@ -235,14 +235,14 @@ void Modify::end_of_step()
/* ----------------------------------------------------------------------
thermo energy call only for relevant fixes
called by Thermo class
arg to Fix thermo() is 0, so fix will return its energy contribution
compute_scalar() is fix call to return energy
------------------------------------------------------------------------- */
double Modify::thermo_energy()
{
double energy = 0.0;
for (int i = 0; i < n_thermo_energy; i++)
energy += fix[list_thermo_energy[i]]->thermo(0);
energy += fix[list_thermo_energy[i]]->compute_scalar();
return energy;
}