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module lj_ff |
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use simulation |
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use definitions, ONLY : dp, ndim |
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implicit none |
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|
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integer, save :: n_lj_atypes = 0 |
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|
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type, public :: lj_atype |
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private |
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sequence |
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integer :: atype_ident = 0 |
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character(len = 15) :: name = "NULL" |
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real ( kind = dp ) :: mass = 0.0_dp |
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real ( kind = dp ) :: epslon = 0.0_dp |
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real ( kind = dp ) :: sigma = 0.0_dp |
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type (lj_atype), pointer :: next => null() |
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end type lj_atype |
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|
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type (lj_atype), pointer :: lj_atype_list => null() |
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|
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public :: new_lj_atype |
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|
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contains |
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|
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subroutine new_lj_atype(name,mass,epslon,sigma,status) |
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character( len = 15 ) :: name |
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real( kind = dp ), intent(in) :: mass |
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real( kind = dp ), intent(in) :: epslon |
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real( kind = dp ), intent(in) :: sigam |
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integer, intent(out) :: status |
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|
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type (lj_atype), pointer :: this_lj_atype |
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type (lj_atype), pointer :: lj_atype_ptr |
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|
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integer :: alloc_error |
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integer :: atype_counter = 0 |
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|
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status = 0 |
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|
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allocate(this_lj_atype,stat=alloc_error) |
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if (alloc_error /= 0 ) then |
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status = -1 |
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return |
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end if |
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|
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! assign our new lj_atype information |
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this_lj_atype%name = name |
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this_lj_atype%mass = mass |
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this_lj_atype%epslon = epslon |
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this_lj_atype%sigma = sigma |
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|
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|
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! if lj_atype_list is null then we are at the top of the list. |
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if (.not. associated(lj_atype_list)) then |
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lj_atype_ptr => this_lj_atype |
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atype_counter = 1 |
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else ! we need to find the bottom of the list |
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lj_atype_ptr => lj_atype_list%next |
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find_end: do |
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if (.not. associated(lj_atype_ptr%next)) then |
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exit find_end |
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end if |
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lj_atype_ptr => lj_atype_ptr%next |
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end do find_end |
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end if |
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|
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lj_atype_ptr => this_lj_atype |
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|
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end subroutine new_lj_atype |
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|
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subroutine add_lj_atype() |
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|
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|
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|
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end subroutine add_lj_atype |
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|
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end module lj_ff |
