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 |
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integer,intent(in) :: ident |
61 |
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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 |
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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) |