57 |
|
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 |
< |
|
60 |
> |
integer :: myATID, c_ident |
61 |
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integer,intent(in) :: ident |
62 |
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logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic |
63 |
|
logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole |
80 |
|
|
81 |
|
me = addElement(atypes) |
82 |
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|
83 |
– |
write(*,*) 'setting c_ident = ', ident |
83 |
|
call setElementProperty(atypes, me, "c_ident", ident) |
85 |
– |
|
84 |
|
call setElementProperty(atypes, me, "is_Directional", is_Directional) |
85 |
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call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones) |
86 |
|
call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |