X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=c910d7f13de6b26ccdcb1f6d61927184a68d3dc4;hb=fb951c04e522e4637618bf622fc67194c2a7b15f;hp=8254568af609f69d171862a7ba9d8023bee8decc;hpb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 8254568..c910d7f 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -105,7 +105,9 @@ typedef struct s_moldyn {
 	double t;		/* actual temperature */
 
 	double p_ref;		/* reference pressure */
-	double p;		/* actual pressure */
+	double p;		/* actual pressure (computed by virial) */
+	t_3dvec tp;		/* thermodynamic pressure dU/dV */
+	double dv;		/* dV for thermodynamic pressure calc */
 
 	/* pressure and temperature control (velocity/volume scaling) */
 	/* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
@@ -407,8 +409,11 @@ double temperature_calc(t_moldyn *moldyn);
 double get_temperature(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
 double pressure_calc(t_moldyn *moldyn);
+double thermodynamic_pressure_calc(t_moldyn *moldyn);
 double get_pressure(t_moldyn *moldyn);
 int scale_volume(t_moldyn *moldyn);
+int scale_dim(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
+int scale_atoms(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
 
 double get_e_kin(t_moldyn *moldyn);
 double update_e_kin(t_moldyn *moldyn);