- //memset(&v,0,sizeof(t_3dvec));
- //r.y=0;
- //r.z=0;
- //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
- //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- //r.x=-r.x;
- //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 0,5,5,5);
+ moldyn_bc_check(&md);
+
+ /* testing configuration */
+ //r.x=2.45/2; v.x=0;
+ //r.y=0; v.y=0;
+ //r.z=0; v.z=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // &r,&v);
+ //r.x=-2.45/2; v.x=0;
+ //r.y=0; v.y=0;
+ //r.z=0; v.z=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // &r,&v);