just foo

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index c01bc9f6e5e81da8cca4ca56c8206ea21e4aed81..b4f71d6be65e157a247fd7581e17cc3ed94c42f5 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 */