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root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/atype.F90
Revision: 2086
Committed: Tue Mar 8 21:06:12 2005 UTC (19 years, 5 months ago) by gezelter
File size: 4001 byte(s)
Log Message:
electrostatic unification project
fixed an uninitialized variable in Lennard Jones mixing map

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.
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26     !! This software is provided "AS IS," without a warranty of any
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29     !! fitness for a particular purpose or non-infringement, are hereby
30     !! excluded. The University of Notre Dame and its licensors shall not
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32     !! using, modifying or distributing the software or its
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34     !! licensors be liable for any lost revenue, profit or data, or for
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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 gezelter 2086 is_Electrostatic, is_Charge, is_Dipole, is_Quadrupole, &
58     is_Sticky, is_GayBerne, 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 gezelter 2086 logical,intent(in) :: is_Charge, is_Dipole, is_Quadrupole
63     logical,intent(in) :: is_Sticky, is_GayBerne, is_EAM, is_Shape, is_FLARB
64 gezelter 1633 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 gezelter 2086 !! There are 17 properties to worry about for now.
72 gezelter 1608 !! Fix this if needed for more atomic properties
73 gezelter 2086 atypes => initialize(18)
74 gezelter 1608 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 gezelter 2086 call setElementProperty(atypes, me, "is_Quadrupole", is_Quadrupole)
90 gezelter 1633 call setElementProperty(atypes, me, "is_Sticky", is_Sticky)
91     call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne)
92     call setElementProperty(atypes, me, "is_EAM", is_EAM)
93     call setElementProperty(atypes, me, "is_Shape", is_Shape)
94     call setElementProperty(atypes, me, "is_FLARB", is_FLARB)
95    
96     end subroutine new_atype
97    
98     end module atype_module
99 gezelter 1608