| 49 |
|
|
| 50 |
|
type (Vector), pointer, public :: atypes => null() |
| 51 |
|
|
| 52 |
+ |
|
| 53 |
|
public :: new_atype |
| 54 |
+ |
public :: delete_atypes |
| 55 |
+ |
|
| 56 |
|
|
| 57 |
+ |
|
| 58 |
|
contains |
| 59 |
< |
|
| 59 |
> |
|
| 60 |
|
subroutine new_atype(ident, is_Directional, is_LennardJones, & |
| 61 |
< |
is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, & |
| 62 |
< |
is_EAM, is_Shape, is_FLARB, status) |
| 63 |
< |
|
| 61 |
> |
is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, & |
| 62 |
> |
is_Sticky, is_StickyPower, is_GayBerne, is_EAM, is_Shape, & |
| 63 |
> |
is_FLARB,is_SC,is_MEAM, status) |
| 64 |
> |
integer :: myATID, c_ident |
| 65 |
|
integer,intent(in) :: ident |
| 66 |
|
logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic |
| 67 |
< |
logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
| 68 |
< |
logical,intent(in) :: is_Shape, is_FLARB |
| 67 |
> |
logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole |
| 68 |
> |
logical,intent(in) :: is_Sticky, is_StickyPower, is_GayBerne, is_EAM |
| 69 |
> |
logical,intent(in) :: is_Shape, is_FLARB, is_SC, is_MEAM |
| 70 |
|
integer,intent(out) :: status |
| 71 |
|
|
| 72 |
|
integer :: me |
| 73 |
< |
|
| 73 |
> |
|
| 74 |
|
status = 0 |
| 75 |
< |
|
| 75 |
> |
|
| 76 |
|
if (.not. associated(atypes)) then |
| 77 |
< |
!! There are 16 properties to worry about for now. |
| 77 |
> |
!! There are 17 properties to worry about for now. |
| 78 |
|
!! Fix this if needed for more atomic properties |
| 79 |
< |
atypes => initialize(17) |
| 79 |
> |
atypes => initialize(18) |
| 80 |
|
if (.not.associated(atypes)) then |
| 81 |
|
status = -1 |
| 82 |
|
return |
| 83 |
|
endif |
| 84 |
|
endif |
| 85 |
< |
|
| 85 |
> |
|
| 86 |
|
me = addElement(atypes) |
| 87 |
|
|
| 88 |
|
call setElementProperty(atypes, me, "c_ident", ident) |
| 83 |
– |
|
| 89 |
|
call setElementProperty(atypes, me, "is_Directional", is_Directional) |
| 90 |
|
call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones) |
| 91 |
|
call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |
| 92 |
|
call setElementProperty(atypes, me, "is_Charge", is_Charge) |
| 93 |
|
call setElementProperty(atypes, me, "is_Dipole", is_Dipole) |
| 94 |
+ |
call setElementProperty(atypes, me, "is_Quadrupole", is_Quadrupole) |
| 95 |
|
call setElementProperty(atypes, me, "is_Sticky", is_Sticky) |
| 96 |
+ |
call setElementProperty(atypes, me, "is_StickyPower", is_StickyPower) |
| 97 |
|
call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne) |
| 98 |
|
call setElementProperty(atypes, me, "is_EAM", is_EAM) |
| 99 |
|
call setElementProperty(atypes, me, "is_Shape", is_Shape) |
| 100 |
|
call setElementProperty(atypes, me, "is_FLARB", is_FLARB) |
| 101 |
< |
|
| 101 |
> |
call setElementProperty(atypes, me, "is_SC", is_SC) |
| 102 |
> |
call setElementProperty(atypes, me, "is_MEAM", is_MEAM) |
| 103 |
> |
|
| 104 |
|
end subroutine new_atype |
| 96 |
– |
|
| 97 |
– |
end module atype_module |
| 105 |
|
|
| 106 |
< |
! provide interface for c calls.... |
| 106 |
> |
subroutine delete_atypes() |
| 107 |
> |
atypes => destroy(atypes) |
| 108 |
> |
end subroutine delete_atypes |
| 109 |
|
|
| 101 |
– |
subroutine makeatype(atp, status) |
| 102 |
– |
|
| 103 |
– |
use atype_module, ONLY: new_atype |
| 110 |
|
|
| 105 |
– |
#define __FORTRAN90 |
| 106 |
– |
#include "types/AtomTypeProperties.h" |
| 111 |
|
|
| 108 |
– |
type(AtomTypeProperties), intent(in) :: atp |
| 109 |
– |
integer, intent(inout) :: status |
| 112 |
|
|
| 113 |
< |
integer :: ident |
| 112 |
< |
logical :: is_Directional, is_LennardJones, is_Electrostatic |
| 113 |
< |
logical :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
| 114 |
< |
logical :: is_Shape, is_FLARB |
| 113 |
> |
end module atype_module |
| 114 |
|
|
| 116 |
– |
ident = atp%ident |
| 117 |
– |
is_Directional = (atp%is_Directional .ne. 0) |
| 118 |
– |
is_LennardJones = (atp%is_LennardJones .ne. 0) |
| 119 |
– |
is_Electrostatic = (atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0) .and. & |
| 120 |
– |
(atp%is_Quadrupole .ne. 0) |
| 121 |
– |
|
| 122 |
– |
is_Charge = (atp%is_Charge .ne. 0) |
| 123 |
– |
is_Dipole = (atp%is_Dipole .ne. 0) |
| 124 |
– |
is_Sticky = (atp%is_Sticky .ne. 0) |
| 125 |
– |
is_GayBerne = (atp%is_GayBerne .ne. 0) |
| 126 |
– |
is_EAM = (atp%is_EAM .ne. 0) |
| 127 |
– |
is_Shape = (atp%is_Shape .ne. 0) |
| 128 |
– |
is_FLARB = (atp%is_FLARB .ne. 0) |
| 129 |
– |
|
| 130 |
– |
call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, & |
| 131 |
– |
is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM, is_Shape, & |
| 132 |
– |
is_FLARB, status) |
| 133 |
– |
|
| 134 |
– |
end subroutine |
