safety checkin

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index a2223c0..72ff30b 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -92,6 +92,7 @@ typedef struct s_moldyn {
        double p;               /* actual pressure */
 
        /* pressure and temperature control (velocity/volume scaling) */
+       /* (in units of tau!) */
        unsigned char pt_scale; /* type of p and t scaling */
        double t_tc;            /* t berendsen control time constant */
        double p_tc;            /* p berendsen control time constant */
@@ -111,17 +112,15 @@ typedef struct s_moldyn {
        double energy;          /* potential energy */
        double ekin;            /* kinetic energy */
 
-       t_visual vis;           /* visualization/log/save interface structure */
-       u8 lvstat;              /* log & vis properties */
+       char vlsdir[128];       /* visualization/log/save directory */
+       t_visual vis;           /* visualization interface structure */
+       u8 vlsprop;             /* log/vis/save properties */
        unsigned int ewrite;    /* how often to log energy */
        int efd;                /* fd for energy log */
        unsigned int mwrite;    /* how often to log momentum */
        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!) */
        unsigned int swrite;    /* how often to create a save file */
-       char sfb[64];           /* visualization file name base */
 
        u8 status;              /* general moldyn properties */
 
@@ -359,7 +358,8 @@ int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
 int set_potential2b_post(t_moldyn *moldyn,pf_func2b_post func,void *params);
 int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params);
 
-int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer);
+int moldyn_set_log_dir(t_moldyn *moldyn,char *dir);
+int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer);
 int moldyn_log_shutdown(t_moldyn *moldyn);
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,