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some changes
author
hackbard
<hackbard>
Wed, 16 Aug 2006 14:45:22 +0000
(14:45 +0000)
committer
hackbard
<hackbard>
Wed, 16 Aug 2006 14:45:22 +0000
(14:45 +0000)
moldyn.c
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diff --git
a/moldyn.c
b/moldyn.c
index
3424d49
..
dc2dd8e
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-969,7
+969,7
@@
int tersoff(t_moldyn *moldyn) {
lc=&(moldyn->lc);
count=moldyn->count;
lc=&(moldyn->lc);
count=moldyn->count;
- /* reset enrgy counter */
+ /* reset en
e
rgy counter */
u=0.0;
for(i=0;i<count;i++) {
u=0.0;
for(i=0;i<count;i++) {
@@
-995,6
+995,26
@@
int tersoff(t_moldyn *moldyn) {
/* 2 body stuff */
/* 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;
/* 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) */
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);
} while(list_next(thisk)!=L_NO_NEXT_ELEMENT);