49 |
|
|
50 |
|
type (Vector), pointer, public :: atypes => null() |
51 |
|
|
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,is_SC,is_Spohr, 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, is_SC, is_Spohr |
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 |
> |
call setElementProperty(atypes, me, "is_SC", is_SC) |
102 |
> |
call setElementProperty(atypes, me, "is_Spohr", is_Spohr) |
103 |
> |
|
104 |
|
end subroutine new_atype |
105 |
< |
|
105 |
> |
|
106 |
> |
subroutine delete_atypes() |
107 |
> |
atypes => destroy(atypes) |
108 |
> |
end subroutine delete_atypes |
109 |
> |
|
110 |
> |
|
111 |
> |
|
112 |
> |
|
113 |
|
end module atype_module |
114 |
|
|