| 1 |
chuckv |
215 |
module lj_ff |
| 2 |
|
|
use simulation |
| 3 |
|
|
use definitions, ONLY : dp, ndim |
| 4 |
|
|
implicit none |
| 5 |
|
|
|
| 6 |
|
|
integer, save :: n_lj_atypes = 0 |
| 7 |
|
|
|
| 8 |
|
|
type, public :: lj_atype |
| 9 |
|
|
private |
| 10 |
|
|
sequence |
| 11 |
|
|
integer :: atype_ident = 0 |
| 12 |
|
|
character(len = 15) :: name = "NULL" |
| 13 |
|
|
real ( kind = dp ) :: mass = 0.0_dp |
| 14 |
|
|
real ( kind = dp ) :: epslon = 0.0_dp |
| 15 |
|
|
real ( kind = dp ) :: sigma = 0.0_dp |
| 16 |
|
|
type (lj_atype), pointer :: next => null() |
| 17 |
|
|
end type lj_atype |
| 18 |
|
|
|
| 19 |
|
|
type (lj_atype), pointer :: lj_atype_list => null() |
| 20 |
|
|
|
| 21 |
|
|
public :: new_lj_atype |
| 22 |
|
|
|
| 23 |
|
|
contains |
| 24 |
|
|
|
| 25 |
|
|
subroutine new_lj_atype(name,mass,epslon,sigma,status) |
| 26 |
|
|
character( len = 15 ) :: name |
| 27 |
|
|
real( kind = dp ), intent(in) :: mass |
| 28 |
|
|
real( kind = dp ), intent(in) :: epslon |
| 29 |
|
|
real( kind = dp ), intent(in) :: sigam |
| 30 |
|
|
integer, intent(out) :: status |
| 31 |
|
|
|
| 32 |
chuckv |
216 |
type (lj_atype), pointer :: this_lj_atype |
| 33 |
|
|
type (lj_atype), pointer :: lj_atype_ptr |
| 34 |
|
|
|
| 35 |
|
|
integer :: alloc_error |
| 36 |
|
|
integer :: atype_counter = 0 |
| 37 |
|
|
|
| 38 |
chuckv |
215 |
status = 0 |
| 39 |
|
|
|
| 40 |
chuckv |
216 |
allocate(this_lj_atype,stat=alloc_error) |
| 41 |
|
|
if (alloc_error /= 0 ) then |
| 42 |
|
|
status = -1 |
| 43 |
|
|
return |
| 44 |
|
|
end if |
| 45 |
|
|
|
| 46 |
|
|
! assign our new lj_atype information |
| 47 |
|
|
this_lj_atype%name = name |
| 48 |
|
|
this_lj_atype%mass = mass |
| 49 |
|
|
this_lj_atype%epslon = epslon |
| 50 |
|
|
this_lj_atype%sigma = sigma |
| 51 |
|
|
|
| 52 |
|
|
|
| 53 |
|
|
! if lj_atype_list is null then we are at the top of the list. |
| 54 |
|
|
if (.not. associated(lj_atype_list)) then |
| 55 |
|
|
lj_atype_ptr => this_lj_atype |
| 56 |
|
|
atype_counter = 1 |
| 57 |
|
|
else ! we need to find the bottom of the list |
| 58 |
|
|
lj_atype_ptr => lj_atype_list%next |
| 59 |
|
|
find_end: do |
| 60 |
|
|
if (.not. associated(lj_atype_ptr%next)) then |
| 61 |
|
|
exit find_end |
| 62 |
|
|
end if |
| 63 |
|
|
lj_atype_ptr => lj_atype_ptr%next |
| 64 |
|
|
end do find_end |
| 65 |
|
|
end if |
| 66 |
|
|
|
| 67 |
|
|
lj_atype_ptr => this_lj_atype |
| 68 |
|
|
|
| 69 |
chuckv |
215 |
end subroutine new_lj_atype |
| 70 |
|
|
|
| 71 |
chuckv |
216 |
subroutine add_lj_atype() |
| 72 |
chuckv |
215 |
|
| 73 |
|
|
|
| 74 |
|
|
|
| 75 |
chuckv |
216 |
end subroutine add_lj_atype |
| 76 |
chuckv |
215 |
|
| 77 |
|
|
|
| 78 |
chuckv |
216 |
|
| 79 |
|
|
|
| 80 |
chuckv |
215 |
end module lj_ff |
