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[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
c01bc9f
..
b4f71d6
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-28,6
+28,7
@@
typedef struct s_atom {
t_3dvec v; /* velocity */
t_3dvec f; /* force */
t_3dvec virial; /* virial */
+ double e; /* site energy */
int element; /* number of element in pse */
double mass; /* atom mass */
u8 bnum; /* brand number */