safety checkin

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index e2b2ee4..9d49dfa 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -49,7 +49,7 @@ typedef struct s_atom {
 
 #define ATOM_ATTR_FP   0x01    /* fixed position (bulk material) */
 #define ATOM_ATTR_HB   0x02    /* coupled to heat bath (velocity scaling) */
-#define ATOM_ATTR_VA   0x04    /* visualize this atom */
+#define ATOM_ATTR_VA   0x04    /* visualize this atom */ // TODO
 #define ATOM_ATTR_VB   0x08    /* visualize the bond of this atom */
 
 #define ATOM_ATTR_1BP  0x10    /* single paricle potential */
@@ -255,10 +255,15 @@ typedef struct s_vb {
 #define MOLDYN_2BP                     0x20    /* 2 body */
 #define MOLDYN_3BP                     0x40    /* and 3 body particle pots */
 
+#define T_SCALE_NONE                   0x00
 #define T_SCALE_BERENDSEN              0x01    /* berendsen t control */
 #define T_SCALE_DIRECT                 0x02    /* direct t control */
+#define T_SCALE_MASK                   0x03
+
+#define P_SCALE_NONE                   0x00
 #define P_SCALE_BERENDSEN              0x04    /* berendsen p control */
 #define P_SCALE_DIRECT                 0x08    /* direct p control */
+#define P_SCALE_MASK                   0x0c
 
 /*
  * default values & units
@@ -358,6 +363,8 @@ 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_ref);
 int set_pressure(t_moldyn *moldyn,double p_ref);
+int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc);
+int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc);
 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);