From: hackbard <hackbard>
Date: Wed, 16 Aug 2006 14:45:22 +0000 (+0000)
Subject: some changes
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=593bb07bf38d6d32e9eca61d9637d9e5b7f428d0;p=physik%2Fposic.git

some changes
---

diff --git a/moldyn.c b/moldyn.c
index 3424d49..dc2dd8e 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -969,7 +969,7 @@ int tersoff(t_moldyn *moldyn) {
 	lc=&(moldyn->lc);
 	count=moldyn->count;
 	
-	/* reset enrgy counter */
+	/* reset energy counter */
 	u=0.0;
 
 	for(i=0;i<count;i++) {
@@ -995,6 +995,26 @@ int tersoff(t_moldyn *moldyn) {
 
 			/* 2 body stuff */
 
+			v3_sub(&dist_ij,btom,&(atom[i]));
+			d_ij=v3_norm(&dist_ij);
+			if(d_ij<=S) {
+				if(d_ij<=R) {
+					f_c=1.0;
+					df_c=0.0;
+				}
+				else {
+					s_r=S-R;
+					arg1=PI*(d_ij-R)/s_r;
+					f_c=0.5+0.5*cos(arg1);
+					df_c=-0.5*sin(arg1)*(PI/(s_r*d_ij));
+				}
+			}
+			else 
+				continue;		
+
+			
+			/* end 2 body stuff */ 
+
 			/* determine cell neighbours of btom */
 			ki=(btom->r.x+(moldyn->dim.x/2))/lc->x;
 			kj=(btom->r.y+(moldyn->dim.y/2))/lc->y;
@@ -1013,6 +1033,16 @@ int tersoff(t_moldyn *moldyn) {
 					continue;
 				
 				/* 3 body stuff (1) */
+				
+				theta_ijk=;
+				sin_theta=;
+				cos_theta=;
+				hi_cos=;
+				hi_cos_square=;
+
+
+				/* end 3 body stuff (1) */
+
 
 			} while(list_next(thisk)!=L_NO_NEXT_ELEMENT);