1 |
mmeineke |
377 |
!! module defines atypes available to simulation |
2 |
|
|
|
3 |
|
|
module atype_module |
4 |
|
|
use definitions, only: dp |
5 |
|
|
use vector_class |
6 |
|
|
implicit none |
7 |
|
|
private |
8 |
|
|
|
9 |
|
|
type (Vector), pointer, public :: atypes => null() |
10 |
|
|
|
11 |
|
|
|
12 |
|
|
public :: new_atype |
13 |
|
|
|
14 |
chuckv |
894 |
integer, public, parameter :: LJ_PROPERTY_MASK = 1 |
15 |
|
|
integer, public, parameter :: DP_PROPERTY_MASK = 2 |
16 |
|
|
integer, public, parameter :: STICKY_PROPERTY_MASK = 4 |
17 |
|
|
integer, public, parameter :: GB_PROPERTY_MASK = 8 |
18 |
|
|
integer, public, parameter :: EAM_PROPERTY_MASK = 16 |
19 |
|
|
|
20 |
mmeineke |
377 |
contains |
21 |
|
|
|
22 |
chuckv |
631 |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, is_EAM,& |
23 |
gezelter |
462 |
lj_epsilon, lj_sigma, dipole_moment, status) |
24 |
mmeineke |
377 |
|
25 |
|
|
real( kind = dp ), intent(in) :: lj_epsilon |
26 |
|
|
real( kind = dp ), intent(in) :: lj_sigma |
27 |
|
|
real( kind = dp ), intent(in) :: dipole_moment |
28 |
|
|
|
29 |
|
|
integer, intent(in) :: c_ident |
30 |
|
|
integer, intent(out) :: status |
31 |
|
|
integer, intent(in) :: is_Sticky |
32 |
|
|
integer, intent(in) :: is_DP |
33 |
|
|
integer, intent(in) :: is_GB |
34 |
chuckv |
631 |
integer, intent(in) :: is_EAM |
35 |
mmeineke |
377 |
integer, intent(in) :: is_LJ |
36 |
|
|
integer :: me |
37 |
|
|
logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
38 |
chuckv |
631 |
logical :: l_is_EAM |
39 |
chuckv |
894 |
integer :: propertyPack |
40 |
mmeineke |
377 |
integer :: FFcheckStatus |
41 |
|
|
status = 0 |
42 |
|
|
|
43 |
|
|
if (.not. associated(atypes)) then |
44 |
|
|
!! There are 16 properties to worry about for now. |
45 |
|
|
!! Fix this if needed for more atomic properties |
46 |
chuckv |
894 |
atypes => initialize(17) |
47 |
mmeineke |
377 |
if (.not.associated(atypes)) then |
48 |
|
|
status = -1 |
49 |
|
|
return |
50 |
|
|
endif |
51 |
|
|
endif |
52 |
|
|
|
53 |
|
|
me = addElement(atypes) |
54 |
|
|
call setElementProperty(atypes, me, "c_ident", c_ident) |
55 |
|
|
|
56 |
|
|
l_is_LJ = (is_LJ .ne. 0) |
57 |
|
|
l_is_DP = (is_DP .ne. 0) |
58 |
|
|
l_is_Sticky = (is_Sticky .ne. 0) |
59 |
|
|
l_is_GB = (is_GB .ne. 0) |
60 |
chuckv |
631 |
l_is_EAM = (is_EAM .ne. 0) |
61 |
mmeineke |
377 |
|
62 |
|
|
call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
63 |
|
|
call setElementProperty(atypes, me, "is_DP", l_is_DP) |
64 |
|
|
call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
65 |
|
|
call setElementProperty(atypes, me, "is_GB", l_is_GB) |
66 |
chuckv |
633 |
call setElementProperty(atypes, me, "is_EAM", l_is_EAM) |
67 |
mmeineke |
377 |
|
68 |
chuckv |
894 |
propertyPack = 0 |
69 |
|
|
if (l_is_LJ) propertyPack = propertyPack + LJ_PROPERTY_MASK |
70 |
|
|
if (l_is_DP) propertyPack = propertyPack + DP_PROPERTY_MASK |
71 |
|
|
if (l_is_Sticky) propertyPack = propertyPack + STICKY_PROPERTY_MASK |
72 |
|
|
if (l_is_GB) propertyPack = propertyPack + GB_PROPERTY_MASK |
73 |
|
|
if (l_is_EAM) propertyPack = propertyPack + EAM_PROPERTY_MASK |
74 |
|
|
|
75 |
|
|
call setElementProperty(atypes, me, "propertyPack", propertyPack) |
76 |
|
|
|
77 |
mmeineke |
377 |
if (l_is_LJ) then |
78 |
|
|
call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
79 |
|
|
call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
80 |
|
|
endif |
81 |
|
|
if (l_is_DP) then |
82 |
|
|
call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
83 |
|
|
endif |
84 |
|
|
|
85 |
|
|
end subroutine new_atype |
86 |
|
|
|
87 |
|
|
end module atype_module |