X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=9c633076270e6a3df40aa2df6992e118a2114dc7;hb=47bc224440051c430cefe4b82a7fb320ba76eba4;hp=d98b4286268ce6dfaebace9bb1fb9d234d43630f;hpb=020789bbba5881e2abf58c362d0ce733696de3b3;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index d98b428..9c63307 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -122,18 +122,58 @@ typedef struct s_lj_params {
 	double epsilon4;
 } t_lj_params;
 
-typedef struct s_tersoff_params {
+/* tersoff exchange structure to exchange 2bp and 3bp calculated values */
+
+typedef struct s_tersoff_exchange {
+	double f_c,df_c;
+
+	t_3dvec dist_ij;
+	double d_ij;
+	double d_ij2;
+
+	double chi;
+
+	double *B;
+	double *mu;
+
+	double *beta;
+	double *n;
+	double *c;
+	double *d;
+	double *h;
+
+	double c2;
+	double d2;
+	double c2d2;
+
+	u8 run3bp;
+} t_tersoff_exchange;
+
+/* tersoff multi (2!) potential parameters */
+
+typedef struct s_tersoff_mult_params {
 	double S[2];		/* tersoff cutoff radii */
 	double R[2];		/* tersoff cutoff radii */
-	double Smixed		/* mixed S radius */
-	double Rmixed		/* mixed R radius */
-
-	double l_1,l_2;
-	double m_1,m_2;
-	double a_1,a_2;
-	double b_1,b_2;
-	double r_1,r_2;
-	double s_1,s_2;
+	double Smixed;		/* mixed S radius */
+	double Rmixed;		/* mixed R radius */
+	double A[2];		/* factor of tersoff attractive part */
+	double B[2];		/* factor of tersoff repulsive part */
+	double Amixed;		/* mixed A factor */
+	double Bmixed;		/* mixed B factor */
+	double lambda[2];	/* tersoff lambda */
+	double lambda_m;	/* mixed lambda */
+	double mu[2];		/* tersoff mu */
+	double mu_m;		/* mixed mu */
+
+	double chi;
+
+	double beta[2];
+	double n[2];
+	double c[2];
+	double d[2];
+	double h[2];
+
+	t_tersoff_exchange exchange;	/* exchange between 2bp and 3bp calc */
 } t_tersoff_params;
 
 /*