X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.h;h=63dd14f0d45af67c6b8f9782079626f7ca3cfa63;hb=180ff86ae35ca0ea6ee857e92e56120e65315d17;hp=58302fb501eae64c8526229f9f135d29360d717c;hpb=7aface2e184e527132819f17b0fa18a6e1ba4bc3;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 58302fb..63dd14f 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -81,8 +81,9 @@ typedef struct s_moldyn {
 
 	double cutoff;		/* cutoff radius */
 	double cutoff_square;	/* square of the cutoff radius */
+	double nnd;		/* nearest neighbour distance (optional) */
 
-	t_linkcell lc;		/* linked cell method */
+	t_linkcell lc;		/* linked cell list interface */
 
 	double t;		/* temperature */
 
@@ -109,7 +110,7 @@ typedef struct s_moldyn {
 	int mfd;		/* fd for momentum log */
 	unsigned int vwrite;	/* how often to visualize atom information */
 	char vfb[64];		/* visualization file name base */
-	void *visual;		/* pointer (hack!) */
+	//void *visual;		/* pointer (hack!) */
 	unsigned int swrite;	/* how often to create a save file */
 	char sfb[64];		/* visualization file name base */
 
@@ -118,19 +119,16 @@ typedef struct s_moldyn {
 	t_random random;	/* random interface */
 } t_moldyn;
 
-#define MOLDYN_LVSTAT_TOTAL_E		0x01
-#define MOLDYN_LVSTAT_TOTAL_M		0x02
-#define MOLDYN_LVSTAT_SAVE		0x04
-#define MOLDYN_LVSTAT_VISUAL		0x08
-#define MOLDYN_LVSTAT_INITIALIZED	0x10
-
 #define MOLDYN_STAT_PBX			0x08	/* periodic boudaries in x */
 #define MOLDYN_STAT_PBY			0x10	/* y */
 #define MOLDYN_STAT_PBZ			0x20	/* and z direction */
 
-#define MOLDYN_1BP			0x00
-#define MOLDYN_2BP			0x01
-#define MOLDYN_3BP			0x02
+#define MOLDYN_1BP			0x00	/* care about single */
+#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 */
 
 
 /*
@@ -231,6 +229,8 @@ typedef struct s_tersoff_mult_params {
 #define MOLDYN_CUTOFF			1.0e-9
 #define MOLDYN_RUNS			1000000
 
+#define MOLDYN_CRITICAL_EST_TEMP	5.0
+
 #define MOLDYN_INTEGRATE_VERLET		0x00
 #define MOLDYN_INTEGRATE_DEFAULT 	MOLDYN_INTEGRATE_VERLET
 
@@ -285,6 +285,7 @@ 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_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);
 int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
 int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
@@ -300,14 +301,14 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn);
-int scale_velocity(t_moldyn *moldyn);
+int scale_velocity(t_moldyn *moldyn,u8 type);
 
 double get_e_kin(t_moldyn *moldyn);
 double get_e_pot(t_moldyn *moldyn);
 double get_total_energy(t_moldyn *moldyn);
 t_3dvec get_total_p(t_moldyn *moldyn);
 
-double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
+double estimate_time_step(t_moldyn *moldyn,double nn_dist);
 
 int link_cell_init(t_moldyn *moldyn);
 int link_cell_update(t_moldyn *moldyn);