lots of mostly small changes ...

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index cbfc173..266436b 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -10,7 +10,6 @@
 
 #include "math/math.h"
 #include "random/random.h"
-//#include "visual/visual.h"
 
 /* datatypes */
 
@@ -23,6 +22,8 @@ typedef struct s_atom {
        //t_list vicinity       /* verlet neighbour list */
 } t_atom;
 
+#include "visual/visual.h"
+
 typedef struct s_moldyn {
        /* atoms, amount, dimensions */
        int count;
@@ -55,6 +56,7 @@ typedef struct s_moldyn {
        char dfb[64];
        int dfd;
        unsigned int vwrite;
+       char vfb[64];
        void *visual;
        /* moldyn general status */
        unsigned char status;
@@ -68,7 +70,7 @@ typedef struct s_ho_params {
 typedef struct s_lj_params {
        double sigma6;
        double sigma12;
-       double epsilon;
+       double epsilon4;
 } t_lj_params;
 
 /*
@@ -112,7 +114,8 @@ typedef struct s_lj_params {
 
 int moldyn_usage(char **argv);
 int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
-int moldyn_log_init(t_moldyn *moldyn);
+int moldyn_log_init(t_moldyn *moldyn,void *v);
+int moldyn_shutdown(t_moldyn *moldyn);
 
 int create_lattice(unsigned char type,int element,double mass,double lc,
                    int a,int b,int c,t_atom **atom);