more tersoff changes, still a mess!

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 813af68..32025fd 100644 (file)
--- 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 {
@@ -48,7 +48,6 @@ typedef struct s_linkcell {
        double x,y,z;           /* the actual cell lengthes */
        t_list *subcell;        /* pointer to the cell lists */
        int dnlc;               /* direct neighbour lists counter */
-       int countn;             /* amount of neighbours */
 } t_linkcell;
 
 #include "visual/visual.h"
@@ -73,6 +72,7 @@ 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);
+       int (*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);
@@ -126,6 +126,8 @@ typedef struct s_moldyn {
        u8 status;              /* general moldyn properties */
 
        t_random random;        /* random interface */
+
+       int debug;              /* debugging stuff, ignore */
 } t_moldyn;
 
 #define MOLDYN_STAT_PBX                        0x08    /* periodic boudaries in x */
@@ -178,7 +180,6 @@ typedef struct s_tersoff_exchange {
 
        t_3dvec dist_ij;
        double d_ij;
-       double d_ij2;
 
        double chi;
 
@@ -192,8 +193,13 @@ typedef struct s_tersoff_exchange {
        double d2;
        double c2d2;
        double betan;
+       double n_betan;
 
        u8 run3bp;
+       u8 run2bp_post;
+
+       t_3dvec db_ij;
+       double zeta;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -254,6 +260,8 @@ typedef struct s_tersoff_mult_params {
 #define TRUE                           1
 #define FALSE                          0
 
+#define ACCEPTABLE_ERROR               1e-15
+
 /*
  *
  * phsical values / constants
@@ -274,7 +282,7 @@ typedef struct s_tersoff_mult_params {
 #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 */
+#define LJ_EPSILON_SI          (2.1678*EV)                             /* Nm */
 
 #define TM_R_SI                        2.7e-10                         /* m */
 #define TM_S_SI                        3.0e-10                         /* m */
@@ -285,7 +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 */
@@ -311,6 +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);
@@ -325,6 +334,7 @@ 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);
@@ -364,6 +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