X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=a2855a7b458e6a3fa2e03882de6dfda7d10373df;hb=76f807f6dda48b6d606309cea79005e612e4f665;hp=58302fb501eae64c8526229f9f135d29360d717c;hpb=7aface2e184e527132819f17b0fa18a6e1ba4bc3;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 58302fb..a2855a7 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -109,7 +109,7 @@ 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 */
 
@@ -118,12 +118,6 @@ 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 */
@@ -231,6 +225,8 @@ 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
 
@@ -307,7 +303,7 @@ 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);