intial refactoring of THERMO_ENERGY mask

2021-01-21 10:31:53 -07:00
parent 364727acdd
commit f54fd8fa72
11 changed files with 262 additions and 140 deletions
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@ -152,8 +152,8 @@ void ComputePEAtom::compute_peratom()
  // add in per-atom contributions from relevant fixes
  // always only for owned atoms, not ghost

-  if (fixflag && modify->n_thermo_energy_atom)
-    modify->thermo_energy_atom(nlocal,energy);
+  if (fixflag && modify->n_energy_atom)
+    modify->energy_atom(nlocal,energy);

  // communicate ghost energy between neighbor procs