Added and renamed API to make room for additional kernels (udirect2b only computes the field and fieldp, not accumulating forces, energies, nor virials)

2021-09-01 14:37:11 -05:00
parent 07b60827c4
commit 785a794d39
9 changed files with 448 additions and 111 deletions
--- a/lib/gpu/lal_amoeba.h
+++ b/lib/gpu/lal_amoeba.h
@ -78,9 +78,10 @@ class Amoeba : public BaseAmoeba<numtyp, acctyp> {
  numtyp _aewald, _felec, _off2, _polar_dscale, _polar_uscale;
  numtyp _qqrd2e;

- private:
+ protected:
  bool _allocated;
-  int loop(const int eflag, const int vflag);
+  int polar_real(const int eflag, const int vflag);
+  int udirect2b(const int eflag, const int vflag);
 };

 }