X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=a2633baf6f9d38a29b8655d619f9251879676459;hb=45b27e01673a6cc5bebecb49c51d7f587917483e;hp=d94e1936db73727e2638f7b7f1974f814a951c41;hpb=83775c491117faa149281d0302fc8b8064d6b080;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index d94e193..a2633ba 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -20,6 +20,7 @@ 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 {
@@ -28,15 +29,22 @@ typedef struct s_moldyn {
 	double (*potential)(struct s_moldyn *moldyn);
 	void *pot_params;
 	int (*force)(struct s_moldyn *moldyn);
+	double cutoff;
 	double cutoff_square;
 	t_3dvec dim;
 	int (*integrate)(struct s_moldyn *moldyn);
 	int time_steps;
 	double tau;
 	void *visual;
+	int write;
 	unsigned char status;
 } t_moldyn;
 
+typedef struct s_ho_params {
+	double spring_constant;
+	double equilibrium_distance;
+} t_ho_params;
+
 typedef struct s_lj_params {
 	double sigma6;
 	double sigma12;
@@ -54,18 +62,20 @@ typedef struct s_lj_params {
 
 /* phsical values */
 
-//#define K_BOLTZMANN		1.3807E-23
-#define K_BOLTZMANN		1.0
+#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 */
 
@@ -79,9 +89,13 @@ 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);