dmin=d;
}
}
- add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
+ add_atom(moldyn,INS_TYPE,INS_BRAND,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
INS_ATTR,
&r,&v);
/* cutoff radius & bondlen */
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
- set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
//set_cutoff(&md,ALBE_S_C);
#else
set_cutoff(&md,TM_S_SI);
- set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
//set_cutoff(&md,TM_S_C);
#endif
// diamond
#ifdef ALBE
#ifdef INIT_SI
- create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+ create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,NULL);
+ 0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
#endif
#ifdef INIT_C
- create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+ create_lattice(&md,DIAMOND,ALBE_LC_C,C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNTX,LCNTY,LCNTZ,NULL);
+ 1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
#endif
#else
#ifdef INIT_SI
- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ create_lattice(&md,DIAMOND,LC_SI,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,NULL);
+ 0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
#endif
#ifdef INIT_C
- create_lattice(&md,DIAMOND,LC_C,SI,M_SI,
+ create_lattice(&md,DIAMOND,LC_C,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNTX,LCNTY,LCNTZ,NULL);
+ 1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
#endif
#endif
#ifdef INIT_3CSIC
#ifdef ALBE
r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
+ create_lattice(&md,FCC,ALBE_LC_SIC,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
+ create_lattice(&md,FCC,ALBE_LC_SIC,C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
- 1,LCNTX,LCNTY,LCNTZ,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
#else
r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
+ create_lattice(&md,FCC,TM_LC_SIC,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
- create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
+ create_lattice(&md,FCC,TM_LC_SIC,C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNTX,LCNTY,LCNTZ,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
#endif
#endif