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 |