| 1 |
!! module defines atypes available to simulation |
| 2 |
|
| 3 |
module atype_module |
| 4 |
|
| 5 |
use vector_class |
| 6 |
implicit none |
| 7 |
private |
| 8 |
|
| 9 |
type (Vector), pointer, public :: atypes => null() |
| 10 |
|
| 11 |
public :: new_atype |
| 12 |
|
| 13 |
contains |
| 14 |
|
| 15 |
subroutine new_atype(ident, is_Directional, is_LennardJones, & |
| 16 |
is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, & |
| 17 |
is_EAM, is_Shape, is_FLARB, status) |
| 18 |
|
| 19 |
integer,intent(in) :: ident |
| 20 |
logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic |
| 21 |
logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
| 22 |
logical,intent(in) :: is_Shape, is_FLARB |
| 23 |
integer,intent(out) :: status |
| 24 |
|
| 25 |
integer :: me |
| 26 |
|
| 27 |
status = 0 |
| 28 |
|
| 29 |
if (.not. associated(atypes)) then |
| 30 |
!! There are 16 properties to worry about for now. |
| 31 |
!! Fix this if needed for more atomic properties |
| 32 |
atypes => initialize(17) |
| 33 |
if (.not.associated(atypes)) then |
| 34 |
status = -1 |
| 35 |
return |
| 36 |
endif |
| 37 |
endif |
| 38 |
|
| 39 |
me = addElement(atypes) |
| 40 |
call setElementProperty(atypes, me, "c_ident", ident) |
| 41 |
|
| 42 |
call setElementProperty(atypes, me, "is_Directional", is_Directional) |
| 43 |
call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones) |
| 44 |
call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |
| 45 |
call setElementProperty(atypes, me, "is_Charge", is_Charge) |
| 46 |
call setElementProperty(atypes, me, "is_Dipole", is_Dipole) |
| 47 |
call setElementProperty(atypes, me, "is_Sticky", is_Sticky) |
| 48 |
call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne) |
| 49 |
call setElementProperty(atypes, me, "is_EAM", is_EAM) |
| 50 |
call setElementProperty(atypes, me, "is_Shape", is_Shape) |
| 51 |
call setElementProperty(atypes, me, "is_FLARB", is_FLARB) |
| 52 |
|
| 53 |
end subroutine new_atype |
| 54 |
|
| 55 |
end module atype_module |
| 56 |
|
| 57 |
! provide interface for c calls.... |
| 58 |
|
| 59 |
subroutine makeatype(atp, status) |
| 60 |
|
| 61 |
use atype_module, ONLY: new_atype |
| 62 |
|
| 63 |
#define __FORTRAN90 |
| 64 |
#include "types/AtomTypeProperties.h" |
| 65 |
|
| 66 |
type(AtomTypeProperties), intent(in) :: atp |
| 67 |
integer, intent(inout) :: status |
| 68 |
|
| 69 |
integer :: ident |
| 70 |
logical :: is_Directional, is_LennardJones, is_Electrostatic |
| 71 |
logical :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
| 72 |
logical :: is_Shape, is_FLARB |
| 73 |
|
| 74 |
ident = atp%ident |
| 75 |
is_Directional = (atp%is_Directional .ne. 0) |
| 76 |
is_LennardJones = (atp%is_LennardJones .ne. 0) |
| 77 |
is_Electrostatic = (atp%is_Electrostatic .ne. 0) |
| 78 |
is_Charge = (atp%is_Charge .ne. 0) |
| 79 |
is_Dipole = (atp%is_Dipole .ne. 0) |
| 80 |
is_Sticky = (atp%is_Sticky .ne. 0) |
| 81 |
is_GayBerne = (atp%is_GayBerne .ne. 0) |
| 82 |
is_EAM = (atp%is_EAM .ne. 0) |
| 83 |
is_Shape = (atp%is_Shape .ne. 0) |
| 84 |
is_FLARB = (atp%is_FLARB .ne. 0) |
| 85 |
|
| 86 |
call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, & |
| 87 |
is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM, is_Shape, & |
| 88 |
is_FLARB, status) |
| 89 |
|
| 90 |
end subroutine |
