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root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/atype.F90
Revision: 2220
Committed: Thu May 5 14:47:35 2005 UTC (19 years, 3 months ago) by chrisfen
File size: 4253 byte(s)
Log Message:
OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...

File Contents

# 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 chuckv 2167 public :: delete_atypes
54 gezelter 2204
55 gezelter 1608 contains
56 gezelter 2204
57 gezelter 1633 subroutine new_atype(ident, is_Directional, is_LennardJones, &
58 gezelter 2086 is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, &
59 chrisfen 2220 is_Sticky, is_StickyPower, is_GayBerne, is_EAM, is_Shape, &
60     is_FLARB, status)
61 chrisfen 2214 integer :: myATID, c_ident
62 gezelter 1633 integer,intent(in) :: ident
63     logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic
64 gezelter 2086 logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole
65 chrisfen 2220 logical,intent(in) :: is_Sticky, is_StickyPower, is_GayBerne, is_EAM
66     logical,intent(in) :: is_Shape, is_FLARB
67 gezelter 1633 integer,intent(out) :: status
68 gezelter 1608
69     integer :: me
70 gezelter 2204
71 gezelter 1608 status = 0
72 gezelter 2204
73 gezelter 1608 if (.not. associated(atypes)) then
74 gezelter 2086 !! There are 17 properties to worry about for now.
75 gezelter 1608 !! Fix this if needed for more atomic properties
76 gezelter 2086 atypes => initialize(18)
77 gezelter 1608 if (.not.associated(atypes)) then
78     status = -1
79     return
80     endif
81     endif
82 gezelter 2204
83 gezelter 1608 me = addElement(atypes)
84 chrisfen 1689
85 gezelter 1633 call setElementProperty(atypes, me, "c_ident", ident)
86     call setElementProperty(atypes, me, "is_Directional", is_Directional)
87     call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones)
88     call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic)
89     call setElementProperty(atypes, me, "is_Charge", is_Charge)
90     call setElementProperty(atypes, me, "is_Dipole", is_Dipole)
91 gezelter 2086 call setElementProperty(atypes, me, "is_Quadrupole", is_Quadrupole)
92 gezelter 1633 call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
93 chrisfen 2220 call setElementProperty(atypes, me, "is_StickyPower", is_StickyPower)
94 gezelter 1633 call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne)
95     call setElementProperty(atypes, me, "is_EAM", is_EAM)
96     call setElementProperty(atypes, me, "is_Shape", is_Shape)
97     call setElementProperty(atypes, me, "is_FLARB", is_FLARB)
98 gezelter 2204
99 gezelter 1633 end subroutine new_atype
100 chuckv 2167
101     subroutine delete_atypes()
102     atypes => destroy(atypes)
103     end subroutine delete_atypes
104 gezelter 2204
105 gezelter 1633 end module atype_module
106 gezelter 1608