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.cpp
+++ b/src/compute_pe.cpp
@ -99,7 +99,8 @@ double ComputePE::compute_scalar()
    scalar += force->pair->etail / volume;
  }

-  if (fixflag && modify->n_thermo_energy) scalar += modify->thermo_energy();
+  if (fixflag && modify->n_energy_global)
+    scalar += modify->energy_global();

  return scalar;
 }