more testing

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index a2633ba..42764c5 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 */
 
@@ -24,19 +23,40 @@ typedef struct s_atom {
 } t_atom;
 
 typedef struct s_moldyn {
+       /* atoms, amount, dimensions */
        int count;
        t_atom *atom;
+       t_3dvec dim;
+       /* potential, force & parameters */
        double (*potential)(struct s_moldyn *moldyn);
-       void *pot_params;
        int (*force)(struct s_moldyn *moldyn);
+       void *pot_params;
        double cutoff;
        double cutoff_square;
-       t_3dvec dim;
+       /* temperature */
+       double t;
+       /* integration of newtons equations */
        int (*integrate)(struct s_moldyn *moldyn);
        int time_steps;
        double tau;
+       /* logging & visualization */
+       unsigned char lvstat;
+       unsigned int ewrite;
+       char efb[64];
+       int efd;
+       unsigned int mwrite;
+       char mfb[64];
+       int mfd;
+       unsigned int swrite;
+       char sfb[64];
+       int sfd;
+       unsigned int dwrite;
+       char dfb[64];
+       int dfd;
+       unsigned int vwrite;
+       char vfb[64];
        void *visual;
-       int write;
+       /* moldyn general status */
        unsigned char status;
 } t_moldyn;
 
@@ -57,9 +77,20 @@ typedef struct s_lj_params {
 
 /* general defines */
 
+#define MOLDYN_LVSTAT_TOTAL_E          0x01
+#define MOLDYN_LVSTAT_TOTAL_M          0x02
+#define MOLDYN_LVSTAT_SAVE             0x04
+#define MOLDYN_LVSTAT_DUMP             0x08
+#define MOLDYN_LVSTAT_VISUAL           0x10
+#define MOLDYN_LVSTAT_INITIALIZED      0x80
+
 #define MOLDYN_STAT_POTENTIAL          0x01
 #define MOLDYN_STAT_FORCE              0x02
 
+#define MOLDYN_TEMP                    273.0
+#define MOLDYN_TAU                     1.0e-15
+#define MOLDYN_RUNS                    1000000
+
 /* phsical values */
 
 #define K_BOLTZMANN            1.3807e-27                      /* Nm/K */
@@ -79,11 +110,16 @@ typedef struct s_lj_params {
 
 /* function prototypes */
 
+int moldyn_usage(char **argv);
+int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
+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);
 int destroy_lattice(t_atom *atom);
-int thermal_init(t_atom *atom,t_random *random,int count,double t);
-int scale_velocity(t_atom *atom,int count,double t);
+int thermal_init(t_moldyn *moldyn,t_random *random,int count);
+int scale_velocity(t_moldyn *moldyn,int count);
 double get_e_kin(t_atom *atom,int count);
 double get_e_pot(t_moldyn *moldyn);
 double get_total_energy(t_moldyn *moldyn);