| 51 |
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|
| 52 |
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public :: new_atype |
| 53 |
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public :: delete_atypes |
| 54 |
< |
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| 54 |
> |
|
| 55 |
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contains |
| 56 |
< |
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| 56 |
> |
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| 57 |
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subroutine new_atype(ident, is_Directional, is_LennardJones, & |
| 58 |
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is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, & |
| 59 |
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is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB, status) |
| 60 |
< |
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| 60 |
> |
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| 61 |
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integer,intent(in) :: ident |
| 62 |
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logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic |
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logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole |
| 65 |
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integer,intent(out) :: status |
| 66 |
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|
| 67 |
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integer :: me |
| 68 |
< |
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| 68 |
> |
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| 69 |
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status = 0 |
| 70 |
< |
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| 70 |
> |
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| 71 |
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if (.not. associated(atypes)) then |
| 72 |
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!! There are 17 properties to worry about for now. |
| 73 |
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!! Fix this if needed for more atomic properties |
| 77 |
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return |
| 78 |
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endif |
| 79 |
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endif |
| 80 |
< |
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| 80 |
> |
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| 81 |
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me = addElement(atypes) |
| 82 |
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|
| 83 |
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call setElementProperty(atypes, me, "c_ident", ident) |
| 84 |
< |
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| 84 |
> |
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| 85 |
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call setElementProperty(atypes, me, "is_Directional", is_Directional) |
| 86 |
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call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones) |
| 87 |
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call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |
| 93 |
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call setElementProperty(atypes, me, "is_EAM", is_EAM) |
| 94 |
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call setElementProperty(atypes, me, "is_Shape", is_Shape) |
| 95 |
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call setElementProperty(atypes, me, "is_FLARB", is_FLARB) |
| 96 |
< |
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| 96 |
> |
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| 97 |
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end subroutine new_atype |
| 98 |
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|
| 99 |
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subroutine delete_atypes() |
| 100 |
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atypes => destroy(atypes) |
| 101 |
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end subroutine delete_atypes |
| 102 |
< |
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| 102 |
> |
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| 103 |
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end module atype_module |
| 104 |
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|
