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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2261 by gezelter, Tue Jun 28 13:58:45 2005 UTC vs.
Revision 2262 by chuckv, Sun Jul 3 20:53:43 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $
48 > !! @version $Id: doForces.F90,v 1.23 2005-07-03 20:53:43 chuckv Exp $, $Date: 2005-07-03 20:53:43 $, $Name: not supported by cvs2svn $, $Revision: 1.23 $
49  
50  
51   module doForces
# Line 82 | Line 82 | module doForces
82    logical, save :: haveNeighborList = .false.
83    logical, save :: haveSIMvariables = .false.
84    logical, save :: haveSaneForceField = .false.
85 +  logical, save :: haveInteractionMap = .false.
86  
87    logical, save :: FF_uses_DirectionalAtoms
88    logical, save :: FF_uses_LennardJones
# Line 121 | Line 122 | module doForces
122    public :: init_FF
123    public :: do_force_loop
124   !  public :: setRlistDF
125 +  !public :: addInteraction
126 +  !public :: setInteractionHash
127 +  !public :: getInteractionHash
128 +  public :: createInteractionMap
129 +  public :: createRcuts
130  
131   #ifdef PROFILE
132    public :: getforcetime
# Line 131 | Line 137 | module doForces
137  
138    type, public :: Interaction
139       integer :: InteractionHash
140 <     real(kind=dp) :: rCut
140 >     real(kind=dp) :: rList = 0.0_dp
141 >     real(kind=dp) :: rListSq = 0.0_dp
142    end type Interaction
143    
144    type(Interaction), dimension(:,:),allocatable :: InteractionMap
145    
146 <  !public :: addInteraction
140 <  !public :: setInteractionHash
141 <  !public :: getInteractionHash
142 <  public :: createInteractionMap
146 >
147    
148   contains
149  
# Line 244 | Line 248 | contains
248      end do
249    end subroutine createInteractionMap
250  
251 + ! Query each potential and return the cutoff for that potential. We build the neighbor list based on the largest cutoff value for that atype. Each potential can decide whether to calculate the force for that atype based upon it's own cutoff.
252 +  subroutine createRcuts(defaultRList)
253 +    real(kind=dp), intent(in), optional :: defaultRList
254 +    integer :: iMap
255 +    integer :: map_i,map_j
256 +    real(kind=dp) :: thisRCut = 0.0_dp
257 +    real(kind=dp) :: actualCutoff = 0.0_dp
258 +    integer :: nAtypes
259 +
260 +    if(.not. allocated(InteractionMap)) return
261 +
262 +    nAtypes = getSize(atypes)
263 + ! If we pass a default rcut, set all atypes to that cutoff distance
264 +    if(present(defaultRList)) then
265 +       InteractionMap(:,:)%rList = defaultRList
266 +       InteractionMap(:,:)%rListSq = defaultRList*defaultRList
267 +       haveRlist = .true.
268 +       return
269 +    end if
270 +
271 +    do map_i = 1,nAtypes
272 +       do map_j = map_i,nAtypes
273 +          iMap = InteractionMap(map_i, map_j)%InteractionHash
274 +          
275 +          if ( iand(iMap, LJ_PAIR).ne.0 ) then
276 + !            thisRCut = getLJCutOff(map_i,map_j)
277 +             if (thisRcut > actualCutoff) actualCutoff = thisRcut
278 +          endif
279 +          
280 +          if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
281 + !            thisRCut = getElectrostaticCutOff(map_i,map_j)
282 +             if (thisRcut > actualCutoff) actualCutoff = thisRcut
283 +          endif
284 +          
285 +          if ( iand(iMap, STICKY_PAIR).ne.0 ) then
286 + !             thisRCut = getStickyCutOff(map_i,map_j)
287 +              if (thisRcut > actualCutoff) actualCutoff = thisRcut
288 +           endif
289 +          
290 +           if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
291 + !              thisRCut = getStickyPowerCutOff(map_i,map_j)
292 +              if (thisRcut > actualCutoff) actualCutoff = thisRcut
293 +           endif
294 +          
295 +           if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
296 + !              thisRCut = getGayberneCutOff(map_i,map_j)
297 +              if (thisRcut > actualCutoff) actualCutoff = thisRcut
298 +           endif
299 +          
300 +           if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
301 + !              thisRCut = getGaybrneLJCutOff(map_i,map_j)
302 +              if (thisRcut > actualCutoff) actualCutoff = thisRcut
303 +           endif
304 +          
305 +           if ( iand(iMap, EAM_PAIR).ne.0 ) then      
306 + !              thisRCut = getEAMCutOff(map_i,map_j)
307 +              if (thisRcut > actualCutoff) actualCutoff = thisRcut
308 +           endif
309 +          
310 +           if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
311 + !              thisRCut = getShapeCutOff(map_i,map_j)
312 +              if (thisRcut > actualCutoff) actualCutoff = thisRcut
313 +           endif
314 +          
315 +           if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
316 + !              thisRCut = getShapeLJCutOff(map_i,map_j)
317 +              if (thisRcut > actualCutoff) actualCutoff = thisRcut
318 +           endif
319 +           InteractionMap(map_i, map_j)%rList = actualCutoff
320 +           InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff
321 +        end do
322 +     end do
323 +          haveRlist = .true.
324 +  end subroutine createRcuts
325  
326  
327   !!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
# Line 553 | Line 631 | contains
631      integer :: localError
632      integer :: propPack_i, propPack_j
633      integer :: loopStart, loopEnd, loop
634 <
634 >    integer :: iMap
635      real(kind=dp) :: listSkin = 1.0  
636  
637      !! initialize local variables  
# Line 679 | Line 757 | contains
757                    q_group(:,j), d_grp, rgrpsq)
758   #endif
759  
760 <             if (rgrpsq < rlistsq) then
760 >             if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
761                  if (update_nlist) then
762                     nlist = nlist + 1
763  
# Line 1015 | Line 1093 | contains
1093      endif
1094      
1095      if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1096 <       call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1097 <            pot, A, f, t, do_pot)
1096 > !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1097 > !           pot, A, f, t, do_pot)
1098      endif
1099  
1100      if ( iand(iMap, EAM_PAIR).ne.0 ) then      

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