consistently compare atom->molecular against enumerator constants

2021-03-14 01:25:22 -05:00
parent a1b26fdfc4
commit 8c4918457f
79 changed files with 89 additions and 89 deletions
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@ -161,7 +161,7 @@ void PairBornGPU::init_style()
  double cell_size = sqrt(maxcut) + neighbor->skin;

  int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
    maxspecial=atom->maxspecial;
  int mnf = 5e-2 * neighbor->oneatom;
  int success = born_gpu_init(atom->ntypes+1, cutsq, rhoinv,