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remove ecouple variable from Fix

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Plimpton
2021-01-21 11:56:33 -07:00
parent 182eb35f1a
commit 6e3b9307a4
8 changed files with 39 additions and 36 deletions
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4
src/modify.cpp
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@ -489,7 +489,7 @@ void Modify::end_of_step()
/* ----------------------------------------------------------------------
coupling energy call, only for relevant fixes
stored by each fix in ecouple variable
each thermostsat fix returns this via compute_scalar()
ecouple = cumulative energy added to reservoir by thermostatting
------------------------------------------------------------------------- */
@ -497,7 +497,7 @@ double Modify::energy_couple()
{
double energy = 0.0;
for (int i = 0; i < n_energy_couple; i++)
energy += fix[list_energy_couple[i]]->ecouple;
energy += fix[list_energy_couple[i]]->compute_scalar();
return energy;
}