Add EAM without explicit types and update fp for PBC atoms

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-11-03 00:57:24 +01:00
parent 0f1e824507
commit ec556eb117
8 changed files with 120 additions and 70 deletions

View File

@@ -30,6 +30,7 @@ typedef struct {
MD_FLOAT *x, *y, *z;
MD_FLOAT *vx, *vy, *vz;
MD_FLOAT *fx, *fy, *fz;
int *border_map;
int *type;
int ntypes;
MD_FLOAT *epsilon;

View File

@@ -37,4 +37,5 @@ extern void initNeighbor(Neighbor*, Parameter*);
extern void setupNeighbor();
extern void binatoms(Atom*);
extern void buildNeighbor(Atom*, Neighbor*);
extern void sortAtom(Atom*);
#endif