X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=51ad482180fa44ff290109c0118dcb09b0185c09;hb=998262afd7a8593832a8cbb80f02c0eb42a493ff;hp=212db144cd500c9c578b2b842c596999c564067e;hpb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 212db14..51ad482 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -109,18 +109,24 @@ typedef struct s_moldyn {
 	double t_sum;		/* sum over all t */
 	double t_avg;		/* average value of t */
 
-	t_virial virial;	/* global virial (absolute coordinates) */
+	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 virial_avg;	/* average of virial */
+	double virial;		/* actual virial */
 	double virial_sum;	/* sum over all calculated virials */
+	double virial_avg;	/* average of virial */
 
 	double p_ref;		/* reference pressure */
 	double p;		/* actual pressure (computed by virial) */
 	double p_sum;		/* sum over all p */
 	double p_avg;		/* average value of p */
+
 	t_3dvec tp;		/* thermodynamic pressure dU/dV */
 	double dv;		/* dV for thermodynamic pressure calc */
 
@@ -416,6 +422,7 @@ double total_mass_calc(t_moldyn *moldyn);
 double temperature_calc(t_moldyn *moldyn);
 double get_temperature(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
+double virial_sum(t_moldyn *moldyn);
 double pressure_calc(t_moldyn *moldyn);
 int energy_fluctuation_calc(t_moldyn *moldyn);
 int get_heat_capacity(t_moldyn *moldyn);