| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.34 2005-09-01 20:17:55 gezelter Exp $, $Date: 2005-09-01 20:17:55 $, $Name: not supported by cvs2svn $, $Revision: 1.34 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.35 2005-09-01 22:56:20 gezelter Exp $, $Date: 2005-09-01 22:56:20 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $ |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
module doForces |
| 275 |
|
nAtypes = getSize(atypes) |
| 276 |
|
|
| 277 |
|
do i = 1, nAtypes |
| 278 |
< |
if (SimHasAtype(i)) then |
| 278 |
> |
if (SimHasAtype(i)) then |
| 279 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 280 |
|
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 281 |
|
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 284 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 285 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 286 |
|
|
| 287 |
+ |
atypeMaxCutoff(i) = 0.0_dp |
| 288 |
|
if (i_is_LJ) then |
| 289 |
|
thisRcut = getSigma(i) * 2.5_dp |
| 290 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 328 |
|
#else |
| 329 |
|
iend = nGroups |
| 330 |
|
#endif |
| 331 |
< |
|
| 331 |
> |
|
| 332 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 333 |
|
|
| 334 |
< |
!! first we do a single loop over the cutoff groups to find the largest cutoff for any atypes |
| 335 |
< |
!! present in this group. We also create gtypes at this point. |
| 334 |
> |
!! first we do a single loop over the cutoff groups to find the |
| 335 |
> |
!! largest cutoff for any atypes present in this group. We also |
| 336 |
> |
!! create gtypes at this point. |
| 337 |
> |
|
| 338 |
|
tol = 1.0d-6 |
| 339 |
|
|
| 340 |
|
do i = istart, iend |
| 369 |
|
enddo |
| 370 |
|
|
| 371 |
|
!! allocate the gtypeCutoffMap here. |
| 372 |
< |
|
| 372 |
> |
|
| 373 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
| 374 |
|
!! map between groups of two types |
| 375 |
|
|
| 377 |
|
do j = 1, nGroupTypes |
| 378 |
|
|
| 379 |
|
select case(cutoffPolicy) |
| 380 |
< |
case(TRADITIONAL_CUTOFF_POLICY) |
| 381 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
| 382 |
< |
case(MIX_CUTOFF_POLICY) |
| 383 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 384 |
< |
case(MAX_CUTOFF_POLICY) |
| 385 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 386 |
< |
case default |
| 387 |
< |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 388 |
< |
return |
| 389 |
< |
end select |
| 390 |
< |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 391 |
< |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 392 |
< |
skin = defaultRlist - defaultRcut |
| 393 |
< |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 380 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
| 381 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
| 382 |
> |
case(MIX_CUTOFF_POLICY) |
| 383 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 384 |
> |
case(MAX_CUTOFF_POLICY) |
| 385 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 386 |
> |
case default |
| 387 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 388 |
> |
return |
| 389 |
> |
end select |
| 390 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 391 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 392 |
> |
skin = defaultRlist - defaultRcut |
| 393 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 394 |
|
enddo |
| 395 |
|
enddo |
| 396 |
|
|
| 397 |
|
haveGtypeCutoffMap = .true. |
| 398 |
< |
end subroutine createGtypeCutoffMap |
| 399 |
< |
|
| 400 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 401 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 402 |
< |
integer, intent(in) :: cutPolicy |
| 403 |
< |
|
| 404 |
< |
defaultRcut = defRcut |
| 405 |
< |
defaultRsw = defRsw |
| 406 |
< |
defaultRlist = defRlist |
| 407 |
< |
cutoffPolicy = cutPolicy |
| 408 |
< |
end subroutine setDefaultCutoffs |
| 409 |
< |
|
| 410 |
< |
subroutine setCutoffPolicy(cutPolicy) |
| 398 |
> |
end subroutine createGtypeCutoffMap |
| 399 |
> |
|
| 400 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 401 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 402 |
> |
integer, intent(in) :: cutPolicy |
| 403 |
> |
|
| 404 |
> |
defaultRcut = defRcut |
| 405 |
> |
defaultRsw = defRsw |
| 406 |
> |
defaultRlist = defRlist |
| 407 |
> |
cutoffPolicy = cutPolicy |
| 408 |
> |
end subroutine setDefaultCutoffs |
| 409 |
> |
|
| 410 |
> |
subroutine setCutoffPolicy(cutPolicy) |
| 411 |
|
|
| 412 |
|
integer, intent(in) :: cutPolicy |
| 413 |
|
cutoffPolicy = cutPolicy |
