| 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 |
– |
|
| 14 |
|
contains |
| 15 |
|
|
| 16 |
< |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, is_EAM,& |
| 17 |
< |
lj_epsilon, lj_sigma, dipole_moment, status) |
| 16 |
> |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
| 17 |
> |
is_EAM, is_Charge, lj_epsilon, lj_sigma, charge, dipole_moment, & |
| 18 |
> |
status) |
| 19 |
|
|
| 20 |
|
real( kind = dp ), intent(in) :: lj_epsilon |
| 21 |
|
real( kind = dp ), intent(in) :: lj_sigma |
| 22 |
|
real( kind = dp ), intent(in) :: dipole_moment |
| 23 |
+ |
real( kind = dp ), intent(in) :: charge |
| 24 |
|
|
| 25 |
|
integer, intent(in) :: c_ident |
| 26 |
|
integer, intent(out) :: status |
| 29 |
|
integer, intent(in) :: is_GB |
| 30 |
|
integer, intent(in) :: is_EAM |
| 31 |
|
integer, intent(in) :: is_LJ |
| 32 |
+ |
integer, intent(in) :: is_Charge |
| 33 |
|
integer :: me |
| 34 |
|
logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
| 35 |
< |
logical :: l_is_EAM |
| 39 |
< |
integer :: propertyPack |
| 35 |
> |
logical :: l_is_EAM, l_is_Charge |
| 36 |
|
integer :: FFcheckStatus |
| 37 |
|
status = 0 |
| 38 |
|
|
| 54 |
|
l_is_Sticky = (is_Sticky .ne. 0) |
| 55 |
|
l_is_GB = (is_GB .ne. 0) |
| 56 |
|
l_is_EAM = (is_EAM .ne. 0) |
| 57 |
+ |
l_is_Charge = (is_Charge .ne. 0) |
| 58 |
|
|
| 59 |
|
call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
| 60 |
|
call setElementProperty(atypes, me, "is_DP", l_is_DP) |
| 61 |
|
call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
| 62 |
|
call setElementProperty(atypes, me, "is_GB", l_is_GB) |
| 63 |
|
call setElementProperty(atypes, me, "is_EAM", l_is_EAM) |
| 64 |
+ |
call setElementProperty(atypes, me, "is_Charge", l_is_Charge) |
| 65 |
|
|
| 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 |
– |
|
| 66 |
|
if (l_is_LJ) then |
| 67 |
|
call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
| 68 |
|
call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
| 70 |
|
if (l_is_DP) then |
| 71 |
|
call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
| 72 |
|
endif |
| 73 |
+ |
if (l_is_Charge) then |
| 74 |
+ |
call setElementProperty(atypes, me, "charge", charge) |
| 75 |
+ |
endif |
| 76 |
|
|
| 77 |
|
end subroutine new_atype |
| 78 |
|
|
