X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=f92ce557cecfaa398ff31ace4ef77513d1cf719e;hb=0d71b08d4382b23b8217342caf138cfce36226cc;hp=ad0f9a383ea7ae3e01a5a7c3ebc67de518756dc6;hpb=e763f6e3072fbbbc5ecf7345b989d7d29929a38f;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index ad0f9a3..f92ce55 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -481,7 +481,7 @@ int link_cell_update(t_moldyn *moldyn) {
 	for(i=0;i<lc->cells;i++)
 		list_destroy(&(moldyn->lc.subcell[i]));
 	
-	for(count=0;count<moldyn->count;count++) {
+	for(count=0;count<moedyn->count;count++) {
 		i=(atom[count].r.x+(moldyn->dim.x/2))/lc->x;
 		j=(atom[count].r.y+(moldyn->dim.y/2))/lc->y;
 		k=(atom[count].r.z+(moldyn->dim.z/2))/lc->z;
@@ -995,12 +995,16 @@ int tersoff(t_moldyn *moldyn) {
 
 			/* 2 body stuff */
 
+			/* we need: f_c, df_c, f_r, df_r */
+
 			v3_sub(&dist_ij,btom,&(atom[i]));
 			d_ij=v3_norm(&dist_ij);
 			if(d_ij<=S) {
 
-				S=;
-				R=;
+				/* determine the tersoff parameters */
+				if(atom[i].element!=btom->element) {
+				S=sqrt(TERSOFF_S[e1]*TERSOFF_S[e2]);
+				R=R_m;
 				A=;
 				lambda=;
 				B=;
@@ -1010,8 +1014,10 @@ int tersoff(t_moldyn *moldyn) {
 				betaN=;
 
 				if(d_ij<=R) {
-					f_c=1.0;
-					df_c=0.0;
+					df_r=-lambda*A*exp(-lambda*d_ij)/d_ij;
+					v3_scale(&force,&dist_ij,df_r);
+					v3_add(&(atom[i].f),&(atom[i].f),
+						&force);
 				}
 				else {
 					s_r=S-R;
@@ -1019,7 +1025,11 @@ int tersoff(t_moldyn *moldyn) {
 					f_c=0.5+0.5*cos(arg1);
 					df_c=-0.5*sin(arg1)*(PI/(s_r*d_ij));
 					f_r=A*exp(-lambda*d_ij);
-					f_a=-B*exp(-mu*d_ij);
+					df_r=-lambda*f_r/d_ij;
+					scale=df_c*f_r+df_r*f_c;
+					v3_scale(&force,&dist_ij,scale);
+					v3_add(&(atom[i].f),&(atom[i].f),
+					       &force);
 				}
 			}
 			else 
@@ -1084,6 +1094,8 @@ int tersoff(t_moldyn *moldyn) {
 					v3_sub(&distance_jk,ktom,btom);
 					cos_theta=(d_ij2+d_ik*d_ik-d_jk*d_jk)/\
 					          (2*d_ij*d_ik);
+					sin_theta=sqrt(1.0/\
+					          (cos_theta*cos_theta));
 					theta=arccos(cos_theta);