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type (Vector), pointer, public :: atypes => null() |
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public :: new_atype |
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< |
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> |
public :: delete_atypes |
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> |
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contains |
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< |
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> |
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subroutine new_atype(ident, is_Directional, is_LennardJones, & |
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< |
is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, & |
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< |
is_EAM, is_Shape, is_FLARB, status) |
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< |
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> |
is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, & |
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> |
is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB, status) |
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> |
integer :: myATID, c_ident |
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integer,intent(in) :: ident |
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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_Sticky, is_GayBerne, is_EAM |
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< |
logical,intent(in) :: is_Shape, is_FLARB |
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> |
logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole |
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> |
logical,intent(in) :: is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB |
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integer,intent(out) :: status |
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integer :: me |
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> |
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status = 0 |
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> |
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if (.not. associated(atypes)) then |
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< |
!! There are 16 properties to worry about for now. |
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> |
!! There are 17 properties to worry about for now. |
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!! Fix this if needed for more atomic properties |
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atypes => initialize(17) |
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> |
atypes => initialize(18) |
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if (.not.associated(atypes)) then |
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status = -1 |
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return |
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endif |
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endif |
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< |
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> |
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me = addElement(atypes) |
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call setElementProperty(atypes, me, "c_ident", ident) |
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call setElementProperty(atypes, me, "is_Directional", is_Directional) |
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call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones) |
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call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |
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call setElementProperty(atypes, me, "is_Charge", is_Charge) |
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call setElementProperty(atypes, me, "is_Dipole", is_Dipole) |
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call setElementProperty(atypes, me, "is_Quadrupole", is_Quadrupole) |
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call setElementProperty(atypes, me, "is_Sticky", is_Sticky) |
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call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne) |
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call setElementProperty(atypes, me, "is_EAM", is_EAM) |
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call setElementProperty(atypes, me, "is_Shape", is_Shape) |
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call setElementProperty(atypes, me, "is_FLARB", is_FLARB) |
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> |
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end subroutine new_atype |
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> |
subroutine delete_atypes() |
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atypes => destroy(atypes) |
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> |
end subroutine delete_atypes |
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> |
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end module atype_module |
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