49 |
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50 |
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type (Vector), pointer, public :: atypes => null() |
51 |
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52 |
+ |
|
53 |
|
public :: new_atype |
54 |
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public :: delete_atypes |
55 |
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|
56 |
+ |
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57 |
+ |
|
58 |
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contains |
59 |
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60 |
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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) |
62 |
> |
is_Sticky, is_StickyPower, is_GayBerne, is_EAM, is_Shape, & |
63 |
> |
is_FLARB, status) |
64 |
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integer :: myATID, c_ident |
65 |
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integer,intent(in) :: ident |
66 |
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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 |
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integer,intent(out) :: status |
71 |
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|
72 |
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integer :: me |
93 |
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call setElementProperty(atypes, me, "is_Dipole", is_Dipole) |
94 |
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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 |
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call setElementProperty(atypes, me, "is_EAM", is_EAM) |
99 |
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call setElementProperty(atypes, me, "is_Shape", is_Shape) |
105 |
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atypes => destroy(atypes) |
106 |
|
end subroutine delete_atypes |
107 |
|
|
108 |
+ |
|
109 |
+ |
|
110 |
+ |
|
111 |
|
end module atype_module |
112 |
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