X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=9d49dfa809468f8d8b77fbe59fb08cc6bbc2ee2b;hb=d7f67c88195ab155f2737e57cc5e81973d3feb0c;hp=e2b2ee40d0cbac9286c61b96a50a355afe637b1e;hpb=61d24d027511c3e96b2f94558dc1b31c72725767;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index e2b2ee4..9d49dfa 100644
--- 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);