X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.h;h=de6157c10decf7e8bedb6937488511b41394276b;hp=1647c1c314cc71fd17cc57216ae3d732417dc676;hb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;hpb=2346d076f3d0955fb3a7bfb47f2b17b9eae6dd5b

diff --git a/moldyn.h b/moldyn.h
index 1647c1c..de6157c 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -217,6 +217,10 @@ typedef struct s_moldyn {
 	t_random random;	/* random interface */
 
 	double debug;		/* debugging stuff, ignore */
+
+	/* potential 2 body check function */
+	int (*check_2b_bond)(struct s_moldyn *moldyn,
+	                     t_atom *itom,t_atom *jtom,u8 bc);
 } t_moldyn;
 
 typedef struct s_pcc {
@@ -288,6 +292,7 @@ typedef struct s_ba {
 #define MOLDYN_POTENTIAL_HO		0x00
 #define MOLDYN_POTENTIAL_LJ		0x01
 #define MOLDYN_POTENTIAL_TM		0x02
+#define MOLDYN_POTENTIAL_AM		0x03
 
 #define LOG_TOTAL_ENERGY		0x01
 #define LOG_TOTAL_MOMENTUM		0x02
@@ -330,77 +335,6 @@ typedef struct s_ba {
 //#define LJ_SIGMA_SI		(0.5*sqrt(2.0)*LC_SI/1.122462)		/* A */
 #define LJ_EPSILON_SI		(2.1678*EV)				/* NA */
 
-#define TM_R_SI			2.7				/* A */
-#define TM_S_SI			3.0				/* A */
-#define TM_A_SI			(1830.8*EV)			/* NA */
-#define TM_B_SI			(471.18*EV)			/* NA */
-#define TM_LAMBDA_SI		2.4799				/* 1/A */
-#define TM_MU_SI		1.7322				/* 1/A */
-#define TM_BETA_SI		1.1000e-6
-#define TM_N_SI			0.78734
-#define TM_C_SI			1.0039e5
-#define TM_D_SI			16.217
-#define TM_H_SI			-0.59825
-
-#define TM_R_C			1.8				/* A */
-#define TM_S_C			2.1				/* A */
-#define TM_A_C			(1393.6*EV)			/* NA */
-#define TM_B_C			(346.7*EV)			/* NA */
-#define TM_LAMBDA_C		3.4879				/* 1/A */
-#define TM_MU_C			2.2119				/* 1/A */
-#define TM_BETA_C		1.5724e-7
-#define TM_N_C			0.72751
-#define TM_C_C			3.8049e4
-#define TM_D_C			4.384
-#define TM_H_C			-0.57058
-
-#define TM_CHI_SIC		0.9776
-
-#define TM_LC_SIC		4.32				/* A */
-
-#define ALBE_R_SI		(2.82-0.14)
-#define ALBE_S_SI		(2.82+0.14)
-#define ALBE_A_SI		(3.24*EV/0.842)
-#define ALBE_B_SI		(-1.842*3.24*EV/0.842)
-#define ALBE_R0_SI		2.232
-#define ALBE_LAMBDA_SI		(1.4761*sqrt(2.0*1.842))
-#define ALBE_MU_SI		(1.4761*sqrt(2.0/1.842))
-#define ALBE_GAMMA_SI		0.114354
-#define ALBE_C_SI		2.00494
-#define ALBE_D_SI		0.81472
-#define ALBE_H_SI		0.259
-
-#define ALBE_LC_SI		5.429
-
-#define ALBE_R_C		(2.00-0.15)
-#define ALBE_S_C		(2.00+0.15)
-#define ALBE_A_C		(6.00*EV/1.167)
-#define ALBE_B_C		(-2.167*6.00*EV/1.167)
-#define ALBE_R0_C		1.4276
-#define ALBE_LAMBDA_C		(2.0099*sqrt(2.0*2.167))
-#define ALBE_MU_C		(2.0099*sqrt(2.0/2.167))
-#define ALBE_GAMMA_C		0.11233
-#define ALBE_C_C		181.910
-#define ALBE_D_C		6.28433
-#define ALBE_H_C		0.5556
-
-#define ALBE_LC_C		3.566
-
-#define ALBE_R_SIC		(2.40-0.20)
-#define ALBE_S_SIC		(2.40+0.20)
-#define ALBE_A_SIC		(4.36*EV/0.847)
-#define ALBE_B_SIC		(-1.847*4.36*EV/0.847)
-#define ALBE_R0_SIC		1.79
-#define ALBE_LAMBDA_SIC		(1.6991*sqrt(2.0*1.847))
-#define ALBE_MU_SIC		(1.6991*sqrt(2.0/1.847))
-#define ALBE_GAMMA_SIC		0.011877
-#define ALBE_C_SIC		273987
-#define ALBE_D_SIC		180.314
-#define ALBE_H_SIC		0.68
-
-#define ALBE_LC_SIC		4.359
-
-
 /*
  * lattice types
  */
@@ -415,10 +349,6 @@ typedef struct s_ba {
  *
  */
 
-typedef int (*pf_func1b)(t_moldyn *,t_atom *);
-typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8);
-typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8);
-
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
 int moldyn_shutdown(t_moldyn *moldyn);
 
@@ -431,14 +361,7 @@ 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);
-int set_potential2b(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j1(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j2(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j3(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_k1(t_moldyn *moldyn,pf_func3b func);
-int set_potential3b_k2(t_moldyn *moldyn,pf_func3b func);
-int set_potential_params(t_moldyn *moldyn,void *params);
+int set_potential(t_moldyn *moldyn,u8 type);
 
 int set_avg_skip(t_moldyn *moldyn,int skip);