X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=42764c5032f8be9244216518b0a82164837eaa81;hb=512390ceb93a2dd630943165b35bba683e0ffcfc;hp=65f0d8da10cfa0753b72ffdeac86dadf7d407917;hpb=3ffe2a08e25fc091b6241885055450009267e2d8;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 65f0d8d..42764c5 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -19,30 +19,120 @@ typedef struct s_atom {
 	t_3dvec f;	/* forces */
 	int element;	/* number of element in pse */
 	double mass;	/* atom mass */
+	//t_list vicinity	/* verlet neighbour list */
 } 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);
+	int (*force)(struct s_moldyn *moldyn);
+	void *pot_params;
+	double cutoff;
+	double cutoff_square;
+	/* 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;
+	/* moldyn general status */
+	unsigned char status;
+} t_moldyn;
 
-/* defines */
+typedef struct s_ho_params {
+	double spring_constant;
+	double equilibrium_distance;
+} t_ho_params;
 
-#define K_BOLTZMANN		1.3807E-23
+typedef struct s_lj_params {
+	double sigma6;
+	double sigma12;
+	double epsilon;
+} t_lj_params;
+
+/*
+ *  defines
+ */
+
+/* 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 */
+#define AMU			1.660540e-27			/* kg */
 
 #define FCC			0x01
 #define DIAMOND			0x02
 
 #define C			0x06
-#define M_C			6.0
+#define M_C			(12.011*AMU)
 
-#define Si			0x0e
-#define M_SI			14.0
-#define LC_SI			5.43105
+#define SI			0x0e
+#define LC_SI			0.543105e-9				/* m */
+#define M_SI			(28.085*AMU)				/* kg */
+#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* m */
+#define LJ_EPSILON_SI		(2.1678*1.60e-19)			/* Nm */
 
 /* 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);
+t_3dvec get_total_p(t_atom *atom,int count);
+
+double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
+
+int moldyn_integrate(t_moldyn *moldyn);
+int velocity_verlet(t_moldyn *moldyn);
+
+double potential_harmonic_oscillator(t_moldyn *moldyn);
+int force_harmonic_oscillator(t_moldyn *moldyn);
+double potential_lennard_jones(t_moldyn *moldyn);
+int force_lennard_jones(t_moldyn *moldyn);
 
 #endif