X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=42764c5032f8be9244216518b0a82164837eaa81;hb=512390ceb93a2dd630943165b35bba683e0ffcfc;hp=a2633baf6f9d38a29b8655d619f9251879676459;hpb=45b27e01673a6cc5bebecb49c51d7f587917483e;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index a2633ba..42764c5 100644
--- 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);