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func2b is now again real func2b ... still -> nan! :/
[physik/posic.git]
/
moldyn.c
diff --git
a/moldyn.c
b/moldyn.c
index
2631d6a
..
6af2dff
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-141,7
+141,7
@@
int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params) {
int set_potential2b_post(t_moldyn *moldyn,pf_func2b_post func,void *params) {
int set_potential2b_post(t_moldyn *moldyn,pf_func2b_post func,void *params) {
- moldyn->func2b=func;
+ moldyn->func2b
_post
=func;
moldyn->pot2b_params=params;
return 0;
moldyn->pot2b_params=params;
return 0;
@@
-784,7
+784,6
@@
int velocity_verlet(t_moldyn *moldyn) {
/* forces depending on chosen potential */
potential_force_calc(moldyn);
/* forces depending on chosen potential */
potential_force_calc(moldyn);
- //moldyn->potential_force_function(moldyn);
for(i=0;i<count;i++) {
/* again velocities */
for(i=0;i<count;i++) {
/* again velocities */
@@
-940,9
+939,7
@@
int potential_force_calc(t_moldyn *moldyn) {
if(ktom==&(itom[i]))
continue;
if(ktom==&(itom[i]))
continue;
-//printf("Debug: atom %d before 3bp: %08x %08x %08x | %.15f %.15f %.15f\n",i,&itom[i],jtom,ktom,itom[i].r.x,itom[i].f.x,itom[i].v.x);
moldyn->func3b(moldyn,&(itom[i]),jtom,ktom,bc_ijk);
moldyn->func3b(moldyn,&(itom[i]),jtom,ktom,bc_ijk);
-//printf("Debug: atom %d after 3bp: %08x %08x %08x | %.15f %.15f %.15f\n",i,&itom[i],jtom,ktom,itom[i].r.x,itom[i].f.x,itom[i].v.x);
} while(list_next(that)!=\
L_NO_NEXT_ELEMENT);
} while(list_next(that)!=\
L_NO_NEXT_ELEMENT);
@@
-952,10
+949,13
@@
int potential_force_calc(t_moldyn *moldyn) {
} while(list_next(this)!=L_NO_NEXT_ELEMENT);
/* 2bp post function */
} while(list_next(this)!=L_NO_NEXT_ELEMENT);
/* 2bp post function */
- if(moldyn->func2b_post)
+ if(moldyn->func2b_post) {
+printf("before 2bp post: %.15f %.15f %.15f\n",itom[i].f.x,itom[i].r.x,itom[i].v.x);
moldyn->func2b_post(moldyn,
&(itom[i]),
jtom,bc_ij);
moldyn->func2b_post(moldyn,
&(itom[i]),
jtom,bc_ij);
+printf("after 2bp post: %.15f %.15f %.15f\n",itom[i].f.x,itom[i].r.x,itom[i].v.x);
+ }
}
}
}
}
@@
-1186,7
+1186,6
@@
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
mu=params->mu_m;
params->exchange.chi=params->chi;
}
mu=params->mu_m;
params->exchange.chi=params->chi;
}
-
if(d_ij>S)
return 0;
if(d_ij>S)
return 0;
@@
-1419,15
+1418,12
@@
int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
bracket=0.0;
bracket_n_1=0.0;
bracket_n=0.0;
bracket=0.0;
bracket_n_1=0.0;
bracket_n=0.0;
- //printf("Foo -> 0: ");
}
else {
bracket=f_c_ik*g;
bracket_n_1=pow(bracket,n-1.0);
bracket_n=bracket_n_1*bracket;
}
else {
bracket=f_c_ik*g;
bracket_n_1=pow(bracket,n-1.0);
bracket_n=bracket_n_1*bracket;
- //printf("Foo -> 1: ");
}
}
-//printf("%.15f %.15f %.15f\n",bracket_n_1,bracket_n,bracket);
/* calc of db_ij and the 2 sums */
exchange->sum1_3bp+=bracket_n;
/* calc of db_ij and the 2 sums */
exchange->sum1_3bp+=bracket_n;