12 |
|
|
13 |
|
integer :: ident |
14 |
|
logical :: is_Directional, is_LennardJones, is_Electrostatic |
15 |
< |
logical :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
16 |
< |
logical :: is_Shape, is_FLARB |
15 |
> |
logical :: is_Charge, is_Dipole, is_Quadrupole |
16 |
> |
logical :: is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB |
17 |
|
|
18 |
|
ident = atp%ident |
19 |
|
is_Directional = (atp%is_Directional .ne. 0) |
20 |
|
is_LennardJones = (atp%is_LennardJones .ne. 0) |
21 |
< |
is_Electrostatic = (atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0) .and. & |
22 |
< |
(atp%is_Quadrupole .ne. 0) |
21 |
> |
is_Electrostatic = ((atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0)) & |
22 |
> |
.or. (atp%is_Quadrupole .ne. 0) |
23 |
|
|
24 |
|
is_Charge = (atp%is_Charge .ne. 0) |
25 |
|
is_Dipole = (atp%is_Dipole .ne. 0) |
26 |
+ |
is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
27 |
|
is_Sticky = (atp%is_Sticky .ne. 0) |
28 |
|
is_GayBerne = (atp%is_GayBerne .ne. 0) |
29 |
|
is_EAM = (atp%is_EAM .ne. 0) |
31 |
|
is_FLARB = (atp%is_FLARB .ne. 0) |
32 |
|
|
33 |
|
call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, & |
34 |
< |
is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM, is_Shape, & |
35 |
< |
is_FLARB, status) |
34 |
> |
is_Charge, is_Dipole, is_Quadrupole, is_Sticky, is_GayBerne, is_EAM, & |
35 |
> |
is_Shape, is_FLARB, status) |
36 |
|
|
37 |
|
end subroutine |