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!! @author Matthew Meineke |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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!! @version $Id: calc_sticky_pair.F90,v 1.10 2003-07-15 17:10:50 gezelter Exp $, $Date: 2003-07-15 17:10:50 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.14 2003-08-27 16:25:11 gezelter Exp $, $Date: 2003-08-27 16:25:11 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
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module sticky_pair |
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logical, save :: sticky_initialized = .false. |
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real( kind = dp ), save :: SSD_w0 = 0.0_dp |
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real( kind = dp ), save :: SSD_v0 = 0.0_dp |
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real( kind = dp ), save :: SSD_v0p = 0.0_dp |
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real( kind = dp ), save :: SSD_rl = 0.0_dp |
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real( kind = dp ), save :: SSD_ru = 0.0_dp |
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real( kind = dp ), save :: SSD_rlp = 0.0_dp |
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real( kind = dp ), save :: SSD_rup = 0.0_dp |
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real( kind = dp ), save :: SSD_rbig = 0.0_dp |
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public :: check_sticky_FF |
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public :: set_sticky_params |
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return |
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end subroutine check_sticky_FF |
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subroutine set_sticky_params(sticky_w0, sticky_v0) |
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real( kind = dp ), intent(in) :: sticky_w0, sticky_v0 |
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subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & |
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sticky_rl, sticky_ru, sticky_rlp, sticky_rup) |
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|
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real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p |
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real( kind = dp ), intent(in) :: sticky_rl, sticky_ru |
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real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup |
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! we could pass all 5 parameters if we felt like it... |
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SSD_w0 = sticky_w0 |
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SSD_v0 = sticky_v0 |
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SSD_rl = 2.75_DP |
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SSD_ru = 3.35_DP |
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SSD_rup = 4.0_DP |
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SSD_v0p = sticky_v0p |
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SSD_rl = sticky_rl |
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SSD_ru = sticky_ru |
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SSD_rlp = sticky_rlp |
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SSD_rup = sticky_rup |
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|
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if (SSD_ru .gt. SSD_rup) then |
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SSD_rbig = SSD_ru |
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else |
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SSD_rbig = SSD_rup |
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endif |
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sticky_initialized = .true. |
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return |
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real (kind=dp) :: rijtest, rjitest |
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real (kind=dp) :: radcomxi, radcomyi, radcomzi |
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real (kind=dp) :: radcomxj, radcomyj, radcomzj |
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integer :: id1, id2 |
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if (.not.sticky_initialized) then |
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write(*,*) 'Sticky forces not initialized!' |
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return |
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endif |
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if ( rij .LE. SSD_rup ) then |
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if ( rij .LE. SSD_rbig ) then |
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r3 = r2*rij |
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r5 = r3*r2 |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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#else |
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pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
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pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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#endif |
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endif |
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! do the torques first since they are easy: |
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! remember that these are still in the body fixed axes |
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txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
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tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
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tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
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txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux) |
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tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy) |
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tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz) |
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txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
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tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
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tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
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txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux) |
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tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy) |
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tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz) |
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! go back to lab frame using transpose of rotation matrix: |
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! first rotate the i terms back into the lab frame: |
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radcomxi = s*dwidx+sp*dwipdx |
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radcomyi = s*dwidy+sp*dwipdy |
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radcomzi = s*dwidz+sp*dwipdz |
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> |
radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx |
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radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy |
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> |
radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz |
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radcomxj = s*dwjdx+sp*dwjpdx |
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radcomyj = s*dwjdy+sp*dwjpdy |
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radcomzj = s*dwjdz+sp*dwjpdz |
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radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx |
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radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy |
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radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz |
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#ifdef IS_MPI |
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fxii = a_Row(1,atom1)*(radcomxi) + & |
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! now assemble these with the radial-only terms: |
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fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji) |
327 |
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fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji) |
328 |
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fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji) |
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> |
fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji) |
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> |
fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji) |
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> |
fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji) |
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#ifdef IS_MPI |
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f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
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#endif |
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348 |
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if (do_stress) then |
334 |
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if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
349 |
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350 |
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#ifdef IS_MPI |
351 |
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id1 = tagRow(atom1) |
352 |
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id2 = tagColumn(atom2) |
353 |
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#else |
354 |
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id1 = atom1 |
355 |
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id2 = atom2 |
356 |
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#endif |
357 |
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|
358 |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
359 |
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|
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! because the d vector is the rj - ri vector, and |
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! because fxradial, fyradial, and fzradial are the |
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! (positive) force on atom i (negative on atom j) we need |
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382 |
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!! calculates the switching functions and their derivatives for a given |
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subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
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384 |
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385 |
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real (kind=dp), intent(in) :: r |
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real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
387 |
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387 |
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! distances must be in angstroms |
389 |
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390 |
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if (r.lt.SSD_rl) then |
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s = 1.0d0 |
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– |
sp = 1.0d0 |
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dsdr = 0.0d0 |
393 |
+ |
elseif (r.gt.SSD_ru) then |
394 |
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s = 0.0d0 |
395 |
+ |
dsdr = 0.0d0 |
396 |
+ |
else |
397 |
+ |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
398 |
+ |
((SSD_ru - SSD_rl)**3) |
399 |
+ |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
400 |
+ |
endif |
401 |
+ |
|
402 |
+ |
if (r.lt.SSD_rlp) then |
403 |
+ |
sp = 1.0d0 |
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dspdr = 0.0d0 |
405 |
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elseif (r.gt.SSD_rup) then |
372 |
– |
s = 0.0d0 |
406 |
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sp = 0.0d0 |
374 |
– |
dsdr = 0.0d0 |
407 |
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dspdr = 0.0d0 |
408 |
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else |
409 |
< |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_rup-r)**2) / & |
410 |
< |
((SSD_rup - SSD_rl)**3) |
411 |
< |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rl)/((SSD_rup - SSD_rl)**3) |
380 |
< |
|
381 |
< |
if (r.gt.SSD_ru) then |
382 |
< |
s = 0.0d0 |
383 |
< |
dsdr = 0.0d0 |
384 |
< |
else |
385 |
< |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
386 |
< |
((SSD_ru - SSD_rl)**3) |
387 |
< |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
388 |
< |
endif |
409 |
> |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / & |
410 |
> |
((SSD_rup - SSD_rlp)**3) |
411 |
> |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3) |
412 |
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endif |
413 |
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return |