security checkin: fixes to lattice stage, px py pz calc (now default!

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 1e9db2a..d065d43 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -137,14 +137,22 @@ typedef struct s_moldyn {
        double t_sum;           /* sum over all t */
        double t_avg;           /* average value of t */
 
+       /* for sale! */
        t_virial gvir;          /* global virial (absolute coordinates) */
-       double gv;
-       double gv_sum;
-       double gv_avg;
-
-       double gp;              /* pressure computed from global virial */
-       double gp_sum;          /* sum over all gp */
-       double gp_avg;          /* average value of gp */
+       //double gv;
+       //double gv_sum;
+       //double gv_avg;
+       double sale1;
+       double sale2;
+       double sale3;
+
+       // gp stuff exchanged by kinetic energies
+       //double gp;            /* pressure computed from global virial */
+       //double gp_sum;                /* sum over all gp */
+       //double gp_avg;                /* average value of gp */
+       double ekinx;
+       double ekiny;
+       double ekinz;
 
        t_virial vir;           /* actual virial */
        double virial;
@@ -258,6 +266,8 @@ typedef struct s_part_vals {
 
 #define PART_INSIDE_R   1
 #define PART_OUTSIDE_R  2
+#define PART_INSIDE_D   3
+#define PART_OUTSIDE_D  4
 
 /*
  *