X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.h;h=534287bd0e615d9e54bfd325f6fd6292ae13d40d;hb=bb3e6f4ab3dfea9083e0d5b7d403ee6197f4041d;hp=41b711a8b2516a6d001a584ef51572220f4815a3;hpb=dfbe75140f5a113f898809c529a882034507f6d1;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 41b711a..534287b 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -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"
@@ -73,8 +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);
-	void (*func2b_post)(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);
@@ -128,6 +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 */
@@ -180,26 +180,37 @@ typedef struct s_tersoff_exchange {
 
 	t_3dvec dist_ij;
 	double d_ij;
-	double d_ij2;
 
 	double chi;
 
-	double *beta;
-	double *n;
-	double *c;
-	double *d;
-	double *h;
-
-	double c2;
-	double d2;
-	double c2d2;
-	double betan;
+	double *beta_i;
+	double *beta_j;
+	double *n_i;
+	double *n_j;
+	double *c_i;
+	double *c_j;
+	double *d_i;
+	double *d_j;
+	double *h_i;
+	double *h_j;
+
+	double ci2;
+	double cj2;
+	double di2;
+	double dj2;
+	double ci2di2;
+	double cj2dj2;
+	double betaini;
+	double betajnj;
 
 	u8 run3bp;
+	u8 run2bp_post;
+	u8 d_ij_between_rs;
 
-	t_3dvec db_ij;
-	double 3bp_sum1;
-	double 3bp_sum2;
+	double zeta_ij;
+	double zeta_ji;
+	t_3dvec dzeta_ij;
+	t_3dvec dzeta_ji;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -260,6 +271,8 @@ typedef struct s_tersoff_mult_params {
 #define TRUE				1
 #define FALSE				0
 
+#define ACCEPTABLE_ERROR		1e-15
+
 /*
  *
  * phsical values / constants
@@ -280,7 +293,7 @@ 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 */
@@ -372,6 +385,9 @@ 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);
 
+int moldyn_bc_check(t_moldyn *moldyn);
+
 #endif