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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.70 2005-12-08 22:04:40 gezelter Exp $, $Date: 2005-12-08 22:04:40 $, $Name: not supported by cvs2svn $, $Revision: 1.70 $ |
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> |
!! @version $Id: doForces.F90,v 1.71 2005-12-15 21:43:16 gezelter Exp $, $Date: 2005-12-15 21:43:16 $, $Name: not supported by cvs2svn $, $Revision: 1.71 $ |
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module doForces |
| 436 |
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groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
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endif |
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enddo |
| 439 |
– |
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| 439 |
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if (nGroupTypesRow.eq.0) then |
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nGroupTypesRow = nGroupTypesRow + 1 |
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gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 578 |
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| 579 |
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localError = 0 |
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call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
| 581 |
+ |
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
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call setCutoffEAM( defaultRcut, localError) |
| 583 |
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if (localError /= 0) then |
| 584 |
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write(errMsg, *) 'An error has occured in setting the EAM cutoff' |
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call handleError("setCutoffs", errMsg) |
| 586 |
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end if |
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call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
| 588 |
< |
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| 588 |
> |
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haveDefaultCutoffs = .true. |
| 590 |
+ |
haveGtypeCutoffMap = .false. |
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end subroutine setCutoffs |
| 592 |
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subroutine cWasLame() |
| 603 |
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| 604 |
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cutoffPolicy = cutPolicy |
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haveCutoffPolicy = .true. |
| 606 |
< |
write(*,*) 'have cutoffPolicy in F = ', cutPolicy |
| 606 |
< |
|
| 607 |
< |
call createGtypeCutoffMap() |
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> |
haveGtypeCutoffMap = .false. |
| 607 |
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| 608 |
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end subroutine setCutoffPolicy |
| 609 |
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real(kind=dp), intent(in) :: thisSkin |
| 622 |
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| 623 |
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skinThickness = thisSkin |
| 624 |
< |
haveSkinThickness = .true. |
| 625 |
< |
|
| 627 |
< |
call createGtypeCutoffMap() |
| 624 |
> |
haveSkinThickness = .true. |
| 625 |
> |
haveGtypeCutoffMap = .false. |
| 626 |
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| 627 |
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end subroutine setSkinThickness |
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