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
  public :: delete_atypes

  
contains

  subroutine 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,is_SuttonChen,is_MEAM, status)
    integer :: myATID, c_ident
    integer,intent(in) :: ident
    logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic
    logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole
    logical,intent(in) :: is_Sticky, is_StickyPower, is_GayBerne, is_EAM
    logical,intent(in) :: is_Shape, is_FLARB, is_SuttonChen, is_MEAM
    integer,intent(out) :: status

    integer :: me

    status = 0

    if (.not. associated(atypes)) then
       !! There are 17 properties to worry about for now.  
       !! Fix this if needed for more atomic properties
       atypes => initialize(18)
       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_Quadrupole", is_Quadrupole)
    call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
    call setElementProperty(atypes, me, "is_StickyPower", is_StickyPower)
    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)
    call setElementProperty(atypes, me, "is_SuttonChen", is_SuttonChen)
    call setElementProperty(atypes, me, "is_MEAM", is_MEAM)

  end subroutine new_atype

  subroutine delete_atypes()
    atypes => destroy(atypes)
  end subroutine delete_atypes


end module atype_module

Revision:	2406
Committed:	Tue Nov 1 23:32:25 2005 UTC (18 years, 9 months ago) by chuckv
File size:	4439 byte(s)
Log Message:	Added suppport to atypes for MEAM and sutton-chen
#	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	2259
53	gezelter	1608	public :: new_atype
54	chuckv	2167	public :: delete_atypes
55	gezelter	2204
56	gezelter	2259
57
58	gezelter	1608	contains
59	gezelter	2204
60	gezelter	1633	subroutine new_atype(ident, is_Directional, is_LennardJones, &
61	gezelter	2086	is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, &
62	chrisfen	2220	is_Sticky, is_StickyPower, is_GayBerne, is_EAM, is_Shape, &
63	chuckv	2406	is_FLARB,is_SuttonChen,is_MEAM, status)
64	chrisfen	2214	integer :: myATID, c_ident
65	gezelter	1633	integer,intent(in) :: ident
66			logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic
67	gezelter	2086	logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole
68	chrisfen	2220	logical,intent(in) :: is_Sticky, is_StickyPower, is_GayBerne, is_EAM
69	chuckv	2406	logical,intent(in) :: is_Shape, is_FLARB, is_SuttonChen, is_MEAM
70	gezelter	1633	integer,intent(out) :: status
71	gezelter	1608
72			integer :: me
73	gezelter	2204
74	gezelter	1608	status = 0
75	gezelter	2204
76	gezelter	1608	if (.not. associated(atypes)) then
77	gezelter	2086	!! There are 17 properties to worry about for now.
78	gezelter	1608	!! Fix this if needed for more atomic properties
79	gezelter	2086	atypes => initialize(18)
80	gezelter	1608	if (.not.associated(atypes)) then
81			status = -1
82			return
83			endif
84			endif
85	gezelter	2204
86	gezelter	1608	me = addElement(atypes)
87	chrisfen	1689
88	gezelter	1633	call setElementProperty(atypes, me, "c_ident", ident)
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	gezelter	2086	call setElementProperty(atypes, me, "is_Quadrupole", is_Quadrupole)
95	gezelter	1633	call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
96	chrisfen	2220	call setElementProperty(atypes, me, "is_StickyPower", is_StickyPower)
97	gezelter	1633	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	chuckv	2406	call setElementProperty(atypes, me, "is_SuttonChen", is_SuttonChen)
102			call setElementProperty(atypes, me, "is_MEAM", is_MEAM)
103	gezelter	2204
104	gezelter	1633	end subroutine new_atype
105	chuckv	2167
106			subroutine delete_atypes()
107			atypes => destroy(atypes)
108			end subroutine delete_atypes
109	gezelter	2204
110	gezelter	2259
111
112
113	gezelter	1633	end module atype_module
114	gezelter	1608