UseTheForce/DarkSide/atype_interface.F90

! provide interface for c calls....

subroutine makeatype(atp, status)

  use atype_module, ONLY: new_atype

#define __FORTRAN90
#include "types/AtomTypeProperties.h"    

  type(AtomTypeProperties), intent(in) :: atp
  integer, intent(inout) :: status

  integer :: ident
  logical :: is_Directional, is_LennardJones, is_Electrostatic
  logical :: is_Charge, is_Dipole, is_Quadrupole
  logical :: is_Sticky, is_StickyPower, is_GayBerne, is_EAM
  logical :: is_Shape, is_FLARB

  ident = atp%ident
  is_Directional = (atp%is_Directional .ne. 0)
  is_LennardJones = (atp%is_LennardJones .ne. 0)
  is_Electrostatic = ((atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0)) &
       .or. (atp%is_Quadrupole .ne. 0)

  is_Charge = (atp%is_Charge .ne. 0)
  is_Dipole = (atp%is_Dipole .ne. 0)
  is_Quadrupole = (atp%is_Quadrupole .ne. 0)
  is_Sticky = (atp%is_Sticky .ne. 0)
  is_StickyPower = (atp%is_StickyPower .ne. 0)
  is_GayBerne = (atp%is_GayBerne .ne. 0)
  is_EAM = (atp%is_EAM .ne. 0)
  is_Shape = (atp%is_Shape .ne. 0)
  is_FLARB = (atp%is_FLARB .ne. 0)

  call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, &
       is_Charge, is_Dipole, is_Quadrupole, is_Sticky, is_StickyPower, &
       is_GayBerne, is_EAM, is_Shape, is_FLARB, status)

end subroutine makeatype

! clears memory up
subroutine deleteAtypes()
  use atype_module,ONLY: delete_atypes
  call delete_atypes()
end subroutine deleteatypes
Revision:	2220
Committed:	Thu May 5 14:47:35 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	1424 byte(s)
Log Message:	OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
#	User	Rev	Content
1	gezelter	1948	! provide interface for c calls....
2
3			subroutine makeatype(atp, status)
4	gezelter	2204
5	gezelter	1948	use atype_module, ONLY: new_atype
6
7			#define __FORTRAN90
8			#include "types/AtomTypeProperties.h"
9
10			type(AtomTypeProperties), intent(in) :: atp
11			integer, intent(inout) :: status
12
13			integer :: ident
14			logical :: is_Directional, is_LennardJones, is_Electrostatic
15	gezelter	2086	logical :: is_Charge, is_Dipole, is_Quadrupole
16	chrisfen	2220	logical :: is_Sticky, is_StickyPower, is_GayBerne, is_EAM
17			logical :: is_Shape, is_FLARB
18	gezelter	1948
19			ident = atp%ident
20			is_Directional = (atp%is_Directional .ne. 0)
21			is_LennardJones = (atp%is_LennardJones .ne. 0)
22	gezelter	2086	is_Electrostatic = ((atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0)) &
23			.or. (atp%is_Quadrupole .ne. 0)
24	gezelter	2204
25	gezelter	1948	is_Charge = (atp%is_Charge .ne. 0)
26			is_Dipole = (atp%is_Dipole .ne. 0)
27	gezelter	2086	is_Quadrupole = (atp%is_Quadrupole .ne. 0)
28	gezelter	1948	is_Sticky = (atp%is_Sticky .ne. 0)
29	chrisfen	2220	is_StickyPower = (atp%is_StickyPower .ne. 0)
30	gezelter	1948	is_GayBerne = (atp%is_GayBerne .ne. 0)
31			is_EAM = (atp%is_EAM .ne. 0)
32			is_Shape = (atp%is_Shape .ne. 0)
33			is_FLARB = (atp%is_FLARB .ne. 0)
34
35			call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, &
36	chrisfen	2220	is_Charge, is_Dipole, is_Quadrupole, is_Sticky, is_StickyPower, &
37			is_GayBerne, is_EAM, is_Shape, is_FLARB, status)
38	chuckv	2169
39	gezelter	2204	end subroutine makeatype
40
41	gezelter	2177	! clears memory up
42	chuckv	2169	subroutine deleteAtypes()
43	gezelter	2177	use atype_module,ONLY: delete_atypes
44			call delete_atypes()
45	chuckv	2169	end subroutine deleteatypes