X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=8b40d4cb68d6d8493abe88379c057f6e0064c6a9;hb=a9fbc66448c52bc4138176739b33d17ba86b7eae;hp=2d4b5634b60c07fc942d1ee9e0eeb9424588c680;hpb=4bf9958c9ed62371b6d620c7ca167bd9993d2148;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 2d4b563..8b40d4c 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -85,7 +85,16 @@ typedef struct s_moldyn {
 
 	t_linkcell lc;		/* linked cell list interface */
 
-	double t;		/* temperature */
+	double t_ref;		/* reference temperature */
+	double t;		/* actual temperature */
+
+	double p_ref;		/* reference pressure */
+	double p;		/* actual pressure */
+
+	/* pressure and temperature control (velocity/volume scaling) */
+	unsigned char pt_scale;	/* type of p and t scaling */
+	double t_tc;		/* t berendsen control time constant */
+	double p_tc;		/* p berendsen control time constant */
 
 	/* simulation schedule */
 	t_moldyn_schedule schedule;
@@ -127,8 +136,10 @@ typedef struct s_moldyn {
 #define MOLDYN_2BP			0x01	/* 2 body */
 #define MOLDYN_3BP			0x02	/* and 3 body particle pots */
 
-#define VSCALE_INIT_EQUI		0x00	/* initial, eq positions */
-#define VSCALE_BERENDSEN		0x01	/* berendsen control */
+#define T_SCALE_BERENDSEN		0x01	/* berendsen t control */
+#define T_SCALE_DIRECT			0x02	/* direct t control */
+#define P_SCALE_BERENDSEN		0x04	/* berendsen p control */
+#define P_SCALE_DIRECT			0x08	/* direct p control */
 
 
 /*
@@ -310,7 +321,8 @@ int moldyn_shutdown(t_moldyn *moldyn);
 
 int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
-int set_temperature(t_moldyn *moldyn,double t);
+int set_temperature(t_moldyn *moldyn,double t_ref);
+int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
 int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
 int set_nn_dist(t_moldyn *moldyn,double dist);
 int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
@@ -327,8 +339,8 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
              t_3dvec *r,t_3dvec *v);
 int destroy_atoms(t_moldyn *moldyn);
 
-int thermal_init(t_moldyn *moldyn);
-int scale_velocity(t_moldyn *moldyn,u8 type);
+int thermal_init(t_moldyn *moldyn,u8 equi_init);
+int scale_velocity(t_moldyn *moldyn,u8 equi_init);
 
 double get_e_kin(t_moldyn *moldyn);
 double get_e_pot(t_moldyn *moldyn);