| 49 |
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|
| 50 |
|
type (Vector), pointer, public :: atypes => null() |
| 51 |
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|
| 52 |
+ |
|
| 53 |
|
public :: new_atype |
| 54 |
+ |
public :: delete_atypes |
| 55 |
+ |
|
| 56 |
|
|
| 57 |
+ |
|
| 58 |
|
contains |
| 59 |
< |
|
| 59 |
> |
|
| 60 |
|
subroutine new_atype(ident, is_Directional, is_LennardJones, & |
| 61 |
|
is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, & |
| 62 |
< |
is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB, status) |
| 63 |
< |
|
| 62 |
> |
is_Sticky, is_StickyPower, is_GayBerne, is_EAM, is_Shape, & |
| 63 |
> |
is_FLARB, status) |
| 64 |
> |
integer :: myATID, c_ident |
| 65 |
|
integer,intent(in) :: ident |
| 66 |
|
logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic |
| 67 |
|
logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole |
| 68 |
< |
logical,intent(in) :: is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB |
| 68 |
> |
logical,intent(in) :: is_Sticky, is_StickyPower, is_GayBerne, is_EAM |
| 69 |
> |
logical,intent(in) :: is_Shape, is_FLARB |
| 70 |
|
integer,intent(out) :: status |
| 71 |
|
|
| 72 |
|
integer :: me |
| 73 |
< |
|
| 73 |
> |
|
| 74 |
|
status = 0 |
| 75 |
< |
|
| 75 |
> |
|
| 76 |
|
if (.not. associated(atypes)) then |
| 77 |
|
!! There are 17 properties to worry about for now. |
| 78 |
|
!! Fix this if needed for more atomic properties |
| 82 |
|
return |
| 83 |
|
endif |
| 84 |
|
endif |
| 85 |
< |
|
| 85 |
> |
|
| 86 |
|
me = addElement(atypes) |
| 87 |
|
|
| 88 |
|
call setElementProperty(atypes, me, "c_ident", ident) |
| 83 |
– |
|
| 89 |
|
call setElementProperty(atypes, me, "is_Directional", is_Directional) |
| 90 |
|
call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones) |
| 91 |
|
call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |
| 93 |
|
call setElementProperty(atypes, me, "is_Dipole", is_Dipole) |
| 94 |
|
call setElementProperty(atypes, me, "is_Quadrupole", is_Quadrupole) |
| 95 |
|
call setElementProperty(atypes, me, "is_Sticky", is_Sticky) |
| 96 |
+ |
call setElementProperty(atypes, me, "is_StickyPower", is_StickyPower) |
| 97 |
|
call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne) |
| 98 |
|
call setElementProperty(atypes, me, "is_EAM", is_EAM) |
| 99 |
|
call setElementProperty(atypes, me, "is_Shape", is_Shape) |
| 100 |
|
call setElementProperty(atypes, me, "is_FLARB", is_FLARB) |
| 101 |
< |
|
| 101 |
> |
|
| 102 |
|
end subroutine new_atype |
| 103 |
< |
|
| 103 |
> |
|
| 104 |
> |
subroutine delete_atypes() |
| 105 |
> |
atypes => destroy(atypes) |
| 106 |
> |
end subroutine delete_atypes |
| 107 |
> |
|
| 108 |
> |
|
| 109 |
> |
|
| 110 |
> |
|
| 111 |
|
end module atype_module |
| 112 |
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|
