11 |
|
|
12 |
|
public :: new_atype |
13 |
|
|
14 |
+ |
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 |
|
contains |
21 |
|
|
22 |
|
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, is_EAM,& |
36 |
|
integer :: me |
37 |
|
logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
38 |
|
logical :: l_is_EAM |
39 |
+ |
integer :: propertyPack |
40 |
|
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 |
< |
atypes => initialize(16) |
46 |
> |
atypes => initialize(17) |
47 |
|
if (.not.associated(atypes)) then |
48 |
|
status = -1 |
49 |
|
return |
65 |
|
call setElementProperty(atypes, me, "is_GB", l_is_GB) |
66 |
|
call setElementProperty(atypes, me, "is_EAM", l_is_EAM) |
67 |
|
|
68 |
+ |
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 |
|
if (l_is_LJ) then |
78 |
|
call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
79 |
|
call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |