ready for tersoff 3bp debugging

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 2d4b563..8b40d4c 100644 (file)
--- 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);