| 54 |
|
contains |
| 55 |
|
|
| 56 |
|
subroutine new_atype(ident, is_Directional, is_LennardJones, & |
| 57 |
< |
is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, & |
| 58 |
< |
is_EAM, is_Shape, is_FLARB, status) |
| 57 |
> |
is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, & |
| 58 |
> |
is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB, status) |
| 59 |
|
|
| 60 |
|
integer,intent(in) :: ident |
| 61 |
|
logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic |
| 62 |
< |
logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
| 63 |
< |
logical,intent(in) :: is_Shape, is_FLARB |
| 62 |
> |
logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole |
| 63 |
> |
logical,intent(in) :: is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB |
| 64 |
|
integer,intent(out) :: status |
| 65 |
|
|
| 66 |
|
integer :: me |
| 68 |
|
status = 0 |
| 69 |
|
|
| 70 |
|
if (.not. associated(atypes)) then |
| 71 |
< |
!! There are 16 properties to worry about for now. |
| 71 |
> |
!! There are 17 properties to worry about for now. |
| 72 |
|
!! Fix this if needed for more atomic properties |
| 73 |
< |
atypes => initialize(17) |
| 73 |
> |
atypes => initialize(18) |
| 74 |
|
if (.not.associated(atypes)) then |
| 75 |
|
status = -1 |
| 76 |
|
return |
| 86 |
|
call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |
| 87 |
|
call setElementProperty(atypes, me, "is_Charge", is_Charge) |
| 88 |
|
call setElementProperty(atypes, me, "is_Dipole", is_Dipole) |
| 89 |
+ |
call setElementProperty(atypes, me, "is_Quadrupole", is_Quadrupole) |
| 90 |
|
call setElementProperty(atypes, me, "is_Sticky", is_Sticky) |
| 91 |
|
call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne) |
| 92 |
|
call setElementProperty(atypes, me, "is_EAM", is_EAM) |
