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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: calc_LJ_FF.F90,v 1.5 2003-03-12 14:55:29 chuckv Exp $, $Date: 2003-03-12 14:55:29 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.11 2003-03-17 21:07:50 gezelter Exp $, $Date: 2003-03-17 21:07:50 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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module lj |
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use simulation |
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use definitions |
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use forceGlobals |
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use atype_typedefs |
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use atype_module |
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use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fForceField.h" |
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integer, save :: LJ_Mixing_Policy |
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!! Logical has lj force field module been initialized? |
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logical, save :: isljFFinit = .false. |
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logical, save :: LJ_FF_initialized = .false. |
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!! Public methods and data |
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public :: init_ljFF |
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public :: init_LJ_FF |
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public :: do_lj_pair |
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type :: lj_mixed_params |
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contains |
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subroutine init_ljFF(status) |
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subroutine init_LJ_FF(mix_Policy, status) |
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integer, intent(in) :: mix_Policy |
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integer, intent(out) :: status |
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integer :: myStatus |
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if (mix_Policy == LB_MIXING_RULE) then |
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LJ_Mixing_Policy = LB_MIXING_RULE |
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else |
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if (mix_Policy == EXPLICIT_MIXING_RULE) then |
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LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
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else |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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return |
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endif |
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endif |
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status = 0 |
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call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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return |
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end if |
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end subroutine init_ljFF |
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LJ_FF_initialized = .true. |
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end subroutine init_LJ_FF |
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subroutine createMixingList(status) |
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integer :: nAtypes |
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real ( kind = dp ) :: rcut, rcut6 |
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status = 0 |
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nAtypes = getSize(atype) |
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if (listSize == 0) then |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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if (.not. associated(ljMixed)) then |
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allocate(ljMixed(listSize,listSize)) |
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allocate(ljMixed(nAtypes, nAtypes)) |
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else |
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status = -1 |
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return |
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end if |
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call getRcut(rcut, rcut6=rcut6) |
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call getRcut(rcut, rc6=rcut6) |
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do i = 1, nAtypes |
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call getElementProperty(atypes,i,"lj_epsilon",myEpsilon_i) |
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end do |
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end do |
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end subroutine createMixingList |
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subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: rij |
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real( kind = dp ), intent(in) :: rij, r2 |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3, getNlocal()) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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logical, intent(in) :: do_pot, do_stress |
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! local Variables |
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: fx, fy, fz |
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real( kind = dp ) :: pot_temp, dudr |
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real( kind = dp ) :: sigma |
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real( kind = dp ) :: sigma2 |
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real( kind = dp ) :: sigma6 |
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real( kind = dp ) :: epsilon |
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real( kind = dp ) :: rcut |
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real( kind = dp ) :: rcut2 |
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real( kind = dp ) :: rcut6 |
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real( kind = dp ) :: r2 |
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real( kind = dp ) :: r6 |
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real( kind = dp ) :: t6 |
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real( kind = dp ) :: t12 |
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real( kind = dp ) :: tp6 |
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real( kind = dp ) :: tp12 |
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real( kind = dp ) :: delta |
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! Look up the correct parameters in the mixing matrix |
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#ifdef IS_MPI |
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sigma = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma |
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sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
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tp6 = ljMixed(atid_Row(atom1),atid_col(atom2))%tp6 |
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tp12 = ljMixed(atid_Row(atom1),atid_Col(atom2))%tp12 |
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epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
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delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
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#else |
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sigma = ljMixed(atid(atom1),atid(atom2))%sigma |
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sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
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tp6 = ljMixed(atid(atom1),atid(atom2))%tp6 |
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tp12 = ljMixed(atid(atom1),atid(atom2))%tp12 |
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epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
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delta = ljMixed(atid(atom1),atid(atom2))%delta |
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#endif |
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call getRcut(rcut) |
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r2 = rij * rij |
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r6 = r2 * r2 * r2 |
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t6 = sigma6/ r6 |
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fz = dudr * drdz |
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#ifdef IS_MPI |
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pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
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pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
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if (do_pot) then |
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pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
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pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
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endif |
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f_Row(1,atom1) = f_Row(1,atom1) + fx |
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f_Row(2,atom1) = f_Row(2,atom1) + fy |
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f_Col(3,atom2) = f_Col(3,atom2) - fz |
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#else |
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pot = pot + pot_temp |
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if (do_pot) pot = pot + pot_temp |
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f(1,atom1) = f(1,atom1) + fx |
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f(2,atom1) = f(2,atom1) + fy |
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f(3,atom2) = f(3,atom2) - fz |
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#endif |
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if (doStress()) then |
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if (do_stress) then |
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tau_Temp(1) = tau_Temp(1) + fx * d(1) |
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tau_Temp(2) = tau_Temp(2) + fx * d(2) |
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tau_Temp(3) = tau_Temp(3) + fx * d(3) |
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tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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endif |
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return |
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end subroutine do_lj_pair |
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!! Calculates the mixing for sigma or epslon based on character |
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!! string for initialzition of mixing array. |
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!! Calculates the mixing for sigma or epslon |
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function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
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character(len=*) :: thisParam |
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real(kind = dp) :: param1 |
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real(kind = dp) :: param2 |
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real(kind = dp ) :: myMixParam |
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character(len = getStringLen()) :: thisMixingRule |
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integer, optional :: status |
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!! get the mixing rules from the simulation |
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thisMixingRule = returnMixingRules() |
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integer, optional :: status |
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myMixParam = 0.0_dp |
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if (present(status)) status = 0 |
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select case (thisMixingRule) |
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case ("standard") |
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select case (LJ_Mixing_Policy) |
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case (LB_MIXING_RULE) |
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select case (thisParam) |
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case ("sigma") |
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myMixParam = 0.5_dp * (param1 + param2) |
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case default |
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status = -1 |
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end select |
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case("LJglass") |
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case default |
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status = -1 |
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end select |
