UseTheForce/DarkSide/atype.F90

!!
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
!!
!! The University of Notre Dame grants you ("Licensee") a
!! non-exclusive, royalty free, license to use, modify and
!! redistribute this software in source and binary code form, provided
!! that the following conditions are met:
!!
!! 1. Acknowledgement of the program authors must be made in any
!!    publication of scientific results based in part on use of the
!!    program.  An acceptable form of acknowledgement is citation of
!!    the article in which the program was described (Matthew
!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
!!    Parallel Simulation Engine for Molecular Dynamics,"
!!    J. Comput. Chem. 26, pp. 252-271 (2005))
!!
!! 2. Redistributions of source code must retain the above copyright
!!    notice, this list of conditions and the following disclaimer.
!!
!! 3. Redistributions in binary form must reproduce the above copyright
!!    notice, this list of conditions and the following disclaimer in the
!!    documentation and/or other materials provided with the
!!    distribution.
!!
!! This software is provided "AS IS," without a warranty of any
!! kind. All express or implied conditions, representations and
!! warranties, including any implied warranty of merchantability,
!! fitness for a particular purpose or non-infringement, are hereby
!! excluded.  The University of Notre Dame and its licensors shall not
!! be liable for any damages suffered by licensee as a result of
!! using, modifying or distributing the software or its
!! derivatives. In no event will the University of Notre Dame or its
!! licensors be liable for any lost revenue, profit or data, or for
!! direct, indirect, special, consequential, incidental or punitive
!! damages, however caused and regardless of the theory of liability,
!! arising out of the use of or inability to use software, even if the
!! University of Notre Dame has been advised of the possibility of
!! such damages.
!!

!! module defines atypes available to simulation

module atype_module

  use vector_class
  implicit none
  private

  type (Vector), pointer, public :: atypes => null()

  public :: new_atype
  
contains
  
  subroutine new_atype(ident, is_Directional, is_LennardJones, &
       is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, &
       is_EAM, is_Shape, is_FLARB, status)
    
    integer,intent(in) :: ident
    logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic
    logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM
    logical,intent(in) :: is_Shape, is_FLARB
    integer,intent(out) :: status

    integer :: me
        
    status = 0
    
    if (.not. associated(atypes)) then
       !! There are 16 properties to worry about for now.  
       !! Fix this if needed for more atomic properties
       atypes => initialize(17)
       if (.not.associated(atypes)) then
          status = -1
          return
       endif
    endif
    
    me = addElement(atypes)

    call setElementProperty(atypes, me, "c_ident", ident)
    
    call setElementProperty(atypes, me, "is_Directional", is_Directional)
    call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones)
    call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic)
    call setElementProperty(atypes, me, "is_Charge", is_Charge)
    call setElementProperty(atypes, me, "is_Dipole", is_Dipole)
    call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
    call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne)
    call setElementProperty(atypes, me, "is_EAM", is_EAM)
    call setElementProperty(atypes, me, "is_Shape", is_Shape)
    call setElementProperty(atypes, me, "is_FLARB", is_FLARB)
    
  end subroutine new_atype
  
end module atype_module

! 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_Sticky, 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) .and. &
                     (atp%is_Quadrupole .ne. 0)
  
  is_Charge = (atp%is_Charge .ne. 0)
  is_Dipole = (atp%is_Dipole .ne. 0)
  is_Sticky = (atp%is_Sticky .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_Sticky, is_GayBerne, is_EAM, is_Shape, &
       is_FLARB, status)
  
end subroutine
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 7 months ago) by gezelter
File size:	5030 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	!!
2			!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			!!
4			!! The University of Notre Dame grants you ("Licensee") a
5			!! non-exclusive, royalty free, license to use, modify and
6			!! redistribute this software in source and binary code form, provided
7			!! that the following conditions are met:
8			!!
9			!! 1. Acknowledgement of the program authors must be made in any
10			!! publication of scientific results based in part on use of the
11			!! program. An acceptable form of acknowledgement is citation of
12			!! the article in which the program was described (Matthew
13			!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			!! Parallel Simulation Engine for Molecular Dynamics,"
16			!! J. Comput. Chem. 26, pp. 252-271 (2005))
17			!!
18			!! 2. Redistributions of source code must retain the above copyright
19			!! notice, this list of conditions and the following disclaimer.
20			!!
21			!! 3. Redistributions in binary form must reproduce the above copyright
22			!! notice, this list of conditions and the following disclaimer in the
23			!! documentation and/or other materials provided with the
24			!! distribution.
25			!!
26			!! This software is provided "AS IS," without a warranty of any
27			!! kind. All express or implied conditions, representations and
28			!! warranties, including any implied warranty of merchantability,
29			!! fitness for a particular purpose or non-infringement, are hereby
30			!! excluded. The University of Notre Dame and its licensors shall not
31			!! be liable for any damages suffered by licensee as a result of
32			!! using, modifying or distributing the software or its
33			!! derivatives. In no event will the University of Notre Dame or its
34			!! licensors be liable for any lost revenue, profit or data, or for
35			!! direct, indirect, special, consequential, incidental or punitive
36			!! damages, however caused and regardless of the theory of liability,
37			!! arising out of the use of or inability to use software, even if the
38			!! University of Notre Dame has been advised of the possibility of
39			!! such damages.
40			!!
41
42	gezelter	1608	!! module defines atypes available to simulation
43
44			module atype_module
45	gezelter	1633
46	gezelter	1608	use vector_class
47			implicit none
48			private
49	gezelter	1633
50	gezelter	1608	type (Vector), pointer, public :: atypes => null()
51	gezelter	1633
52	gezelter	1608	public :: new_atype
53
54			contains
55
56	gezelter	1633	subroutine new_atype(ident, is_Directional, is_LennardJones, &
57			is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, &
58			is_EAM, is_Shape, is_FLARB, status)
59	gezelter	1608
60	gezelter	1633	integer,intent(in) :: ident
61			logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic
62			logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM
63			logical,intent(in) :: is_Shape, is_FLARB
64			integer,intent(out) :: status
65	gezelter	1608
66			integer :: me
67	gezelter	1633
68	gezelter	1608	status = 0
69	gezelter	1633
70	gezelter	1608	if (.not. associated(atypes)) then
71			!! There are 16 properties to worry about for now.
72			!! Fix this if needed for more atomic properties
73			atypes => initialize(17)
74			if (.not.associated(atypes)) then
75			status = -1
76			return
77			endif
78			endif
79	gezelter	1633
80	gezelter	1608	me = addElement(atypes)
81	chrisfen	1689
82	gezelter	1633	call setElementProperty(atypes, me, "c_ident", ident)
83
84			call setElementProperty(atypes, me, "is_Directional", is_Directional)
85			call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones)
86			call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic)
87			call setElementProperty(atypes, me, "is_Charge", is_Charge)
88			call setElementProperty(atypes, me, "is_Dipole", is_Dipole)
89			call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
90			call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne)
91			call setElementProperty(atypes, me, "is_EAM", is_EAM)
92			call setElementProperty(atypes, me, "is_Shape", is_Shape)
93			call setElementProperty(atypes, me, "is_FLARB", is_FLARB)
94
95			end subroutine new_atype
96
97			end module atype_module
98	gezelter	1608
99	gezelter	1633	! provide interface for c calls....
100	gezelter	1608
101	gezelter	1633	subroutine makeatype(atp, status)
102
103			use atype_module, ONLY: new_atype
104	gezelter	1608
105	gezelter	1633	#define __FORTRAN90
106			#include "types/AtomTypeProperties.h"
107	gezelter	1608
108	gezelter	1633	type(AtomTypeProperties), intent(in) :: atp
109			integer, intent(inout) :: status
110	gezelter	1608
111	gezelter	1633	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
115	chrisfen	1689
116	gezelter	1633	ident = atp%ident
117			is_Directional = (atp%is_Directional .ne. 0)
118			is_LennardJones = (atp%is_LennardJones .ne. 0)
119	gezelter	1930	is_Electrostatic = (atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0) .and. &
120			(atp%is_Quadrupole .ne. 0)
121
122	gezelter	1633	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	gezelter	1609
130	gezelter	1633	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	gezelter	1609	end subroutine