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fixed 2bp, todo: adjust create lattice, then go for 3bp
[physik/posic.git]
/
moldyn.c
diff --git
a/moldyn.c
b/moldyn.c
index
7ea5d50
..
aaab0de
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-99,6
+99,12
@@
int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize) {
moldyn->vis.dim.z=z;
}
moldyn->vis.dim.z=z;
}
+ printf("[moldyn] dimensions in A:\n");
+ printf(" x: %f\n",moldyn->dim.x);
+ printf(" y: %f\n",moldyn->dim.y);
+ printf(" z: %f\n",moldyn->dim.z);
+ printf(" visualize simulation box: %s\n",visualize?"on":"off");
+
return 0;
}
return 0;
}
@@
-802,6
+808,7
@@
int velocity_verlet(t_moldyn *moldyn) {
v3_add(&(atom[i].v),&(atom[i].v),&delta);
}
v3_add(&(atom[i].v),&(atom[i].v),&delta);
}
+moldyn_bc_check(moldyn);
/* neighbour list update */
link_cell_update(moldyn);
/* neighbour list update */
link_cell_update(moldyn);
@@
-885,11
+892,12
@@
int potential_force_calc(t_moldyn *moldyn) {
continue;
if((jtom->attr&ATOM_ATTR_2BP)&
continue;
if((jtom->attr&ATOM_ATTR_2BP)&
- (itom[i].attr&ATOM_ATTR_2BP))
+ (itom[i].attr&ATOM_ATTR_2BP))
{
moldyn->func2b(moldyn,
&(itom[i]),
jtom,
bc_ij);
moldyn->func2b(moldyn,
&(itom[i]),
jtom,
bc_ij);
+ }
/* 3 body potential/force */
/* 3 body potential/force */
@@
-1212,7
+1220,7
@@
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
/* f_a, df_a calc (again, same for ij and ji) | save for later use! */
exchange->f_a=-B*exp(-mu*d_ij);
/* f_a, df_a calc (again, same for ij and ji) | save for later use! */
exchange->f_a=-B*exp(-mu*d_ij);
- exchange->df_a=
-
mu*exchange->f_a/d_ij;
+ exchange->df_a=mu*exchange->f_a/d_ij;
/* f_c, df_c calc (again, same for ij and ji) */
if(d_ij<R) {
/* f_c, df_c calc (again, same for ij and ji) */
if(d_ij<R) {
@@
-1354,7
+1362,7
@@
int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
v3_scale(&force,&force,-0.5);
/* add force */
v3_scale(&force,&force,-0.5);
/* add force */
- v3_
sub
(&(ai->f),&(ai->f),&force);
+ v3_
add
(&(ai->f),&(ai->f),&force);
return 0;
}
return 0;
}