avgrst fix + introduced px,py,pz into moldyn (for future use)

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 0f37a35..cd7c5d0 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -145,6 +145,7 @@ typedef struct s_moldyn {
 
        double p_ref;           /* reference pressure */
        double p;               /* actual pressure (computed by virial) */
+       double px,py,pz;        /* components of pressure */
        double p_sum;           /* sum over all p */
        double p_avg;           /* average value of p */