X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;ds=sidebyside;f=moldyn.h;h=1145f8a699b36fa5f1a8be3c3815ed203f6a2804;hb=746278fb5c566b621b70c78b38d8b6c0b4e2677f;hp=2d4b5634b60c07fc942d1ee9e0eeb9424588c680;hpb=dece53fc37f9ebb52b33c9743333c213be2d6f26;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 2d4b563..1145f8a 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -36,9 +36,9 @@ typedef struct s_atom {
 #define ATOM_ATTR_FP	0x01	/* fixed position (bulk material) */
 #define ATOM_ATTR_HB	0x02	/* coupled to heat bath (velocity scaling) */
 
-#define ATOM_ATTR_1BP	0x10	/* single paricle potential */
-#define ATOM_ATTR_2BP	0x20	/* pair potential */
-#define ATOM_ATTR_3BP	0x40	/* 3 body potential */ 
+#define ATOM_ATTR_1BP		0x10	/* single paricle potential */
+#define ATOM_ATTR_2BP		0x20	/* pair potential */
+#define ATOM_ATTR_3BP		0x40	/* 3 body potential */ 
 
 /* cell lists */
 typedef struct s_linkcell {
@@ -73,6 +73,8 @@ typedef struct s_moldyn {
 	int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
 	void *pot1b_params;
 	int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+	void (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,
+	                    u8 bc);
 	void *pot2b_params;
 	int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
 	              u8 bck);
@@ -85,7 +87,16 @@ typedef struct s_moldyn {
 
 	t_linkcell lc;		/* linked cell list interface */
 
-	double t;		/* temperature */
+	double t_ref;		/* reference temperature */
+	double t;		/* actual temperature */
+
+	double p_ref;		/* reference pressure */
+	double p;		/* actual pressure */
+
+	/* pressure and temperature control (velocity/volume scaling) */
+	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 */
 
 	/* simulation schedule */
 	t_moldyn_schedule schedule;
@@ -127,8 +138,10 @@ typedef struct s_moldyn {
 #define MOLDYN_2BP			0x01	/* 2 body */
 #define MOLDYN_3BP			0x02	/* and 3 body particle pots */
 
-#define VSCALE_INIT_EQUI		0x00	/* initial, eq positions */
-#define VSCALE_BERENDSEN		0x01	/* berendsen control */
+#define T_SCALE_BERENDSEN		0x01	/* berendsen t control */
+#define T_SCALE_DIRECT			0x02	/* direct t control */
+#define P_SCALE_BERENDSEN		0x04	/* berendsen p control */
+#define P_SCALE_DIRECT			0x08	/* direct p control */
 
 
 /*
@@ -171,9 +184,6 @@ typedef struct s_tersoff_exchange {
 
 	double chi;
 
-	double *B;
-	double *mu;
-
 	double *beta;
 	double *n;
 	double *c;
@@ -184,8 +194,14 @@ typedef struct s_tersoff_exchange {
 	double d2;
 	double c2d2;
 	double betan;
+	double n_betan;
 
 	u8 run3bp;
+	u8 run2bp_post;
+
+	t_3dvec db_ij;
+	double sum1_3bp;
+	double sum2_3bp;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -277,7 +293,7 @@ typedef struct s_tersoff_mult_params {
 #define TM_BETA_SI		1.1000e-6
 #define TM_N_SI			0.78734
 #define TM_C_SI			1.0039e5
-#define TM_D_SI			1.62170
+#define TM_D_SI			16.217
 #define TM_H_SI			(-0.59825)
 
 #define TM_R_C			1.8e-10				/* m */
@@ -303,6 +319,7 @@ typedef struct s_tersoff_mult_params {
 
 typedef int (*pf_func1b)(t_moldyn *,t_atom *ai);
 typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8 bc);
+typedef int (*pf_func2b_post)(t_moldyn *,t_atom *,t_atom *,u8 bc);
 typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8 bc);
 
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
@@ -310,12 +327,14 @@ int moldyn_shutdown(t_moldyn *moldyn);
 
 int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
-int set_temperature(t_moldyn *moldyn,double t);
+int set_temperature(t_moldyn *moldyn,double t_ref);
+int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
 int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
 int set_nn_dist(t_moldyn *moldyn,double dist);
 int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
 int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
 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);
@@ -327,8 +346,8 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
              t_3dvec *r,t_3dvec *v);
 int destroy_atoms(t_moldyn *moldyn);
 
-int thermal_init(t_moldyn *moldyn);
-int scale_velocity(t_moldyn *moldyn,u8 type);
+int thermal_init(t_moldyn *moldyn,u8 equi_init);
+int scale_velocity(t_moldyn *moldyn,u8 equi_init);
 
 double get_e_kin(t_moldyn *moldyn);
 double get_e_pot(t_moldyn *moldyn);
@@ -355,6 +374,7 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_complete_params(t_tersoff_mult_params *p);
 int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
 
 #endif