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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC vs.
Revision 2350 by chuckv, Mon Oct 10 21:20:46 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
48 > !! @version $Id: doForces.F90,v 1.51 2005-10-10 21:20:46 chuckv Exp $, $Date: 2005-10-10 21:20:46 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $
49  
50  
51   module doForces
# Line 58 | Line 58 | module doForces
58    use lj
59    use sticky
60    use electrostatic_module
61 <  use reaction_field
61 >  use reaction_field_module
62    use gb_pair
63    use shapes
64    use vector_class
# Line 73 | Line 73 | module doForces
73  
74   #define __FORTRAN90
75   #include "UseTheForce/fSwitchingFunction.h"
76 + #include "UseTheForce/fCutoffPolicy.h"
77   #include "UseTheForce/DarkSide/fInteractionMap.h"
78 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79  
80 +
81    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82    INTEGER, PARAMETER:: PAIR_LOOP    = 2
83  
81 –  logical, save :: haveRlist = .false.
84    logical, save :: haveNeighborList = .false.
85    logical, save :: haveSIMvariables = .false.
86    logical, save :: haveSaneForceField = .false.
87 <  logical, save :: haveInteractionMap = .false.
87 >  logical, save :: haveInteractionHash = .false.
88 >  logical, save :: haveGtypeCutoffMap = .false.
89 >  logical, save :: haveDefaultCutoffs = .false.
90 >  logical, save :: haveRlist = .false.
91  
92    logical, save :: FF_uses_DirectionalAtoms
88 –  logical, save :: FF_uses_LennardJones
89 –  logical, save :: FF_uses_Electrostatics
90 –  logical, save :: FF_uses_Charges
93    logical, save :: FF_uses_Dipoles
92 –  logical, save :: FF_uses_Quadrupoles
93 –  logical, save :: FF_uses_Sticky
94 –  logical, save :: FF_uses_StickyPower
94    logical, save :: FF_uses_GayBerne
95    logical, save :: FF_uses_EAM
97 –  logical, save :: FF_uses_Shapes
98 –  logical, save :: FF_uses_FLARB
99 –  logical, save :: FF_uses_RF
96  
97    logical, save :: SIM_uses_DirectionalAtoms
102 –  logical, save :: SIM_uses_LennardJones
103 –  logical, save :: SIM_uses_Electrostatics
104 –  logical, save :: SIM_uses_Charges
105 –  logical, save :: SIM_uses_Dipoles
106 –  logical, save :: SIM_uses_Quadrupoles
107 –  logical, save :: SIM_uses_Sticky
108 –  logical, save :: SIM_uses_StickyPower
109 –  logical, save :: SIM_uses_GayBerne
98    logical, save :: SIM_uses_EAM
111 –  logical, save :: SIM_uses_Shapes
112 –  logical, save :: SIM_uses_FLARB
113 –  logical, save :: SIM_uses_RF
99    logical, save :: SIM_requires_postpair_calc
100    logical, save :: SIM_requires_prepair_calc
101    logical, save :: SIM_uses_PBC
117 –  logical, save :: SIM_uses_molecular_cutoffs
102  
103 <  !!!GO AWAY---------
120 <  !!!!!real(kind=dp), save :: rlist, rlistsq
103 >  integer, save :: electrostaticSummationMethod
104  
105    public :: init_FF
106 +  public :: setDefaultCutoffs
107    public :: do_force_loop
108 < !  public :: setRlistDF
109 <  !public :: addInteraction
110 <  !public :: setInteractionHash
111 <  !public :: getInteractionHash
112 <  public :: createInteractionMap
113 <  public :: createRcuts
108 >  public :: createInteractionHash
109 >  public :: createGtypeCutoffMap
110 >  public :: getStickyCut
111 >  public :: getStickyPowerCut
112 >  public :: getGayBerneCut
113 >  public :: getEAMCut
114 >  public :: getShapeCut
115  
116   #ifdef PROFILE
117    public :: getforcetime
# Line 134 | Line 119 | module doForces
119    real :: forceTimeInitial, forceTimeFinal
120    integer :: nLoops
121   #endif
137 –
138 –  type, public :: Interaction
139 –     integer :: InteractionHash
140 –     real(kind=dp) :: rCut = 0.0_dp
141 –     real(kind=dp) :: rCutSq = 0.0_dp    
142 –     real(kind=dp) :: rListSq = 0.0_dp
143 –  end type Interaction
122    
123 <  type(Interaction), dimension(:,:),allocatable :: InteractionMap
124 <  
123 >  !! Variables for cutoff mapping and interaction mapping
124 >  ! Bit hash to determine pair-pair interactions.
125 >  integer, dimension(:,:), allocatable :: InteractionHash
126 >  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127 >  real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
128 >  real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
129  
130 +  integer, dimension(:), allocatable, target :: groupToGtypeRow
131 +  integer, dimension(:), pointer :: groupToGtypeCol => null()
132 +
133 +  real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
134 +  real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
135 +  type ::gtypeCutoffs
136 +     real(kind=dp) :: rcut
137 +     real(kind=dp) :: rcutsq
138 +     real(kind=dp) :: rlistsq
139 +  end type gtypeCutoffs
140 +  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
141 +
142 +  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
143 +  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
144 +  real(kind=dp),save :: listSkin
145    
146   contains
147  
148 <
152 <  subroutine createInteractionMap(status)
148 >  subroutine createInteractionHash(status)
149      integer :: nAtypes
150      integer, intent(out) :: status
151      integer :: i
152      integer :: j
153 <    integer :: ihash
158 <    real(kind=dp) :: myRcut
153 >    integer :: iHash
154      !! Test Types
155      logical :: i_is_LJ
156      logical :: i_is_Elect
# Line 171 | Line 166 | contains
166      logical :: j_is_GB
167      logical :: j_is_EAM
168      logical :: j_is_Shape
169 <    
169 >    real(kind=dp) :: myRcut
170 >
171      status = 0  
172  
173      if (.not. associated(atypes)) then
174 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
174 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
175         status = -1
176         return
177      endif
# Line 187 | Line 183 | contains
183         return
184      end if
185  
186 <    if (.not. allocated(InteractionMap)) then
187 <       allocate(InteractionMap(nAtypes,nAtypes))
186 >    if (.not. allocated(InteractionHash)) then
187 >       allocate(InteractionHash(nAtypes,nAtypes))
188      endif
189 +
190 +    if (.not. allocated(atypeMaxCutoff)) then
191 +       allocate(atypeMaxCutoff(nAtypes))
192 +    endif
193          
194      do i = 1, nAtypes
195         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 242 | Line 242 | contains
242            if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
243  
244  
245 <          InteractionMap(i,j)%InteractionHash = iHash
246 <          InteractionMap(j,i)%InteractionHash = iHash
245 >          InteractionHash(i,j) = iHash
246 >          InteractionHash(j,i) = iHash
247  
248         end do
249  
250      end do
251  
252 <    haveInteractionMap = .true.
253 <  end subroutine createInteractionMap
252 >    haveInteractionHash = .true.
253 >  end subroutine createInteractionHash
254  
255 <  ! Query each potential and return the cutoff for that potential. We
256 <  ! build the neighbor list based on the largest cutoff value for that
257 <  ! atype. Each potential can decide whether to calculate the force for
258 <  ! that atype based upon it's own cutoff.
259 <  
260 <  subroutine createRcuts(defaultRcut, defaultSkinThickness, stat)
255 >  subroutine createGtypeCutoffMap(stat)
256  
257 <    real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
258 <    integer :: iMap
259 <    integer :: map_i,map_j
260 <    real(kind=dp) :: thisRCut = 0.0_dp
261 <    real(kind=dp) :: actualCutoff = 0.0_dp
262 <    integer, intent(out) :: stat
263 <    integer :: nAtypes
264 <    integer :: myStatus
257 >    integer, intent(out), optional :: stat
258 >    logical :: i_is_LJ
259 >    logical :: i_is_Elect
260 >    logical :: i_is_Sticky
261 >    logical :: i_is_StickyP
262 >    logical :: i_is_GB
263 >    logical :: i_is_EAM
264 >    logical :: i_is_Shape
265 >    logical :: GtypeFound
266  
267 <    stat = 0
268 <    if (.not. haveInteractionMap) then
267 >    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
268 >    integer :: n_in_i, me_i, ia, g, atom1
269 >    integer :: nGroupsInRow
270 >    integer :: nGroupsInCol
271 >    integer :: nGroupTypesRow,nGroupTypesCol
272 >    real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
273 >    real(kind=dp) :: biggestAtypeCutoff
274  
275 <       call createInteractionMap(myStatus)
276 <
275 >    stat = 0
276 >    if (.not. haveInteractionHash) then
277 >       call createInteractionHash(myStatus)      
278         if (myStatus .ne. 0) then
279 <          write(default_error, *) 'createInteractionMap failed in doForces!'
279 >          write(default_error, *) 'createInteractionHash failed in doForces!'
280            stat = -1
281            return
282         endif
283      endif
284 <
284 > #ifdef IS_MPI
285 >    nGroupsInRow = getNgroupsInRow(plan_group_row)
286 >    nGroupsInCol = getNgroupsInCol(plan_group_col)
287 > #endif
288      nAtypes = getSize(atypes)
289 <    !! If we pass a default rcut, set all atypes to that cutoff distance
290 <    if(present(defaultRList)) then
291 <       InteractionMap(:,:)%rCut = defaultRCut
292 <       InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
293 <       InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
294 <       haveRlist = .true.
295 <       return
296 <    end if
297 <
298 <    do map_i = 1,nAtypes
299 <       do map_j = map_i,nAtypes
295 <          iMap = InteractionMap(map_i, map_j)%InteractionHash
289 > ! Set all of the initial cutoffs to zero.
290 >    atypeMaxCutoff = 0.0_dp
291 >    do i = 1, nAtypes
292 >       if (SimHasAtype(i)) then    
293 >          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
294 >          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
295 >          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
296 >          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
297 >          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
298 >          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
299 >          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
300            
301 <          if ( iand(iMap, LJ_PAIR).ne.0 ) then
302 <             ! thisRCut = getLJCutOff(map_i,map_j)
303 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
301 >
302 >          if (haveDefaultCutoffs) then
303 >             atypeMaxCutoff(i) = defaultRcut
304 >          else
305 >             if (i_is_LJ) then          
306 >                thisRcut = getSigma(i) * 2.5_dp
307 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308 >             endif
309 >             if (i_is_Elect) then
310 >                thisRcut = defaultRcut
311 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312 >             endif
313 >             if (i_is_Sticky) then
314 >                thisRcut = getStickyCut(i)
315 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316 >             endif
317 >             if (i_is_StickyP) then
318 >                thisRcut = getStickyPowerCut(i)
319 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
320 >             endif
321 >             if (i_is_GB) then
322 >                thisRcut = getGayBerneCut(i)
323 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
324 >             endif
325 >             if (i_is_EAM) then
326 >                thisRcut = getEAMCut(i)
327 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
328 >             endif
329 >             if (i_is_Shape) then
330 >                thisRcut = getShapeCut(i)
331 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332 >             endif
333            endif
334            
302 –          if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
303 –             ! thisRCut = getElectrostaticCutOff(map_i,map_j)
304 –             if (thisRcut > actualCutoff) actualCutoff = thisRcut
305 –          endif
335            
336 <          if ( iand(iMap, STICKY_PAIR).ne.0 ) then
337 <             ! thisRCut = getStickyCutOff(map_i,map_j)
338 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
310 <           endif
311 <          
312 <           if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
313 <              ! thisRCut = getStickyPowerCutOff(map_i,map_j)
314 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
315 <           endif
316 <          
317 <           if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
318 <              ! thisRCut = getGayberneCutOff(map_i,map_j)
319 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
320 <           endif
321 <          
322 <           if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
323 < !              thisRCut = getGaybrneLJCutOff(map_i,map_j)
324 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
325 <           endif
326 <          
327 <           if ( iand(iMap, EAM_PAIR).ne.0 ) then      
328 < !              thisRCut = getEAMCutOff(map_i,map_j)
329 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
330 <           endif
331 <          
332 <           if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
333 < !              thisRCut = getShapeCutOff(map_i,map_j)
334 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
335 <           endif
336 <          
337 <           if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
338 < !              thisRCut = getShapeLJCutOff(map_i,map_j)
339 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
340 <           endif
341 <           InteractionMap(map_i, map_j)%rCut = actualCutoff
342 <           InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
343 <           InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
336 >          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
337 >             biggestAtypeCutoff = atypeMaxCutoff(i)
338 >          endif
339  
340 <           InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
341 <           InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
342 <           InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
348 <        end do
349 <     end do
350 <     ! now the groups
340 >       endif
341 >    enddo
342 >  
343  
344 +    
345 +    istart = 1
346 +    jstart = 1
347 + #ifdef IS_MPI
348 +    iend = nGroupsInRow
349 +    jend = nGroupsInCol
350 + #else
351 +    iend = nGroups
352 +    jend = nGroups
353 + #endif
354 +    
355 +    !! allocate the groupToGtype and gtypeMaxCutoff here.
356 +    if(.not.allocated(groupToGtypeRow)) then
357 +     !  allocate(groupToGtype(iend))
358 +       allocate(groupToGtypeRow(iend))
359 +    else
360 +       deallocate(groupToGtypeRow)
361 +       allocate(groupToGtypeRow(iend))
362 +    endif
363 +    if(.not.allocated(groupMaxCutoffRow)) then
364 +       allocate(groupMaxCutoffRow(iend))
365 +    else
366 +       deallocate(groupMaxCutoffRow)
367 +       allocate(groupMaxCutoffRow(iend))
368 +    end if
369  
370 +    if(.not.allocated(gtypeMaxCutoffRow)) then
371 +       allocate(gtypeMaxCutoffRow(iend))
372 +    else
373 +       deallocate(gtypeMaxCutoffRow)
374 +       allocate(gtypeMaxCutoffRow(iend))
375 +    endif
376  
354 –     haveRlist = .true.
355 –  end subroutine createRcuts
377  
378 + #ifdef IS_MPI
379 +       ! We only allocate new storage if we are in MPI because Ncol /= Nrow
380 +    if(.not.allocated(groupToGtypeCol)) then
381 +       allocate(groupToGtypeCol(jend))
382 +    else
383 +       deallocate(groupToGtypeCol)
384 +       allocate(groupToGtypeCol(jend))
385 +    end if
386  
387 < !!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
388 < !!$  subroutine setRlistDF( this_rlist )
389 < !!$
390 < !!$   real(kind=dp) :: this_rlist
391 < !!$
392 < !!$    rlist = this_rlist
393 < !!$    rlistsq = rlist * rlist
394 < !!$
395 < !!$    haveRlist = .true.
396 < !!$
397 < !!$  end subroutine setRlistDF
387 >    if(.not.allocated(groupToGtypeCol)) then
388 >       allocate(groupToGtypeCol(jend))
389 >    else
390 >       deallocate(groupToGtypeCol)
391 >       allocate(groupToGtypeCol(jend))
392 >    end if
393 >    if(.not.allocated(gtypeMaxCutoffCol)) then
394 >       allocate(gtypeMaxCutoffCol(jend))
395 >    else
396 >       deallocate(gtypeMaxCutoffCol)      
397 >       allocate(gtypeMaxCutoffCol(jend))
398 >    end if
399 >
400 >       groupMaxCutoffCol = 0.0_dp
401 >       gtypeMaxCutoffCol = 0.0_dp
402 >
403 > #endif
404 >       groupMaxCutoffRow = 0.0_dp
405 >       gtypeMaxCutoffRow = 0.0_dp
406 >
407 >
408 >    !! first we do a single loop over the cutoff groups to find the
409 >    !! largest cutoff for any atypes present in this group.  We also
410 >    !! create gtypes at this point.
411 >    
412 >    tol = 1.0d-6
413 >    nGroupTypesRow = 0
414 >
415 >    do i = istart, iend      
416 >       n_in_i = groupStartRow(i+1) - groupStartRow(i)
417 >       groupMaxCutoffRow(i) = 0.0_dp
418 >       do ia = groupStartRow(i), groupStartRow(i+1)-1
419 >          atom1 = groupListRow(ia)
420 > #ifdef IS_MPI
421 >          me_i = atid_row(atom1)
422 > #else
423 >          me_i = atid(atom1)
424 > #endif          
425 >          if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
426 >             groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
427 >          endif          
428 >       enddo
429  
430 +       if (nGroupTypesRow.eq.0) then
431 +          nGroupTypesRow = nGroupTypesRow + 1
432 +          gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
433 +          groupToGtypeRow(i) = nGroupTypesRow
434 +       else
435 +          GtypeFound = .false.
436 +          do g = 1, nGroupTypesRow
437 +             if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
438 +                groupToGtypeRow(i) = g
439 +                GtypeFound = .true.
440 +             endif
441 +          enddo
442 +          if (.not.GtypeFound) then            
443 +             nGroupTypesRow = nGroupTypesRow + 1
444 +             gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
445 +             groupToGtypeRow(i) = nGroupTypesRow
446 +          endif
447 +       endif
448 +    enddo    
449  
450 + #ifdef IS_MPI
451 +    do j = jstart, jend      
452 +       n_in_j = groupStartCol(j+1) - groupStartCol(j)
453 +       groupMaxCutoffCol(j) = 0.0_dp
454 +       do ja = groupStartCol(j), groupStartCol(j+1)-1
455 +          atom1 = groupListCol(ja)
456 +
457 +          me_j = atid_col(atom1)
458 +
459 +          if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
460 +             groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
461 +          endif          
462 +       enddo
463 +
464 +       if (nGroupTypesCol.eq.0) then
465 +          nGroupTypesCol = nGroupTypesCol + 1
466 +          gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
467 +          groupToGtypeCol(j) = nGroupTypesCol
468 +       else
469 +          GtypeFound = .false.
470 +          do g = 1, nGroupTypesCol
471 +             if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
472 +                groupToGtypeCol(j) = g
473 +                GtypeFound = .true.
474 +             endif
475 +          enddo
476 +          if (.not.GtypeFound) then            
477 +             nGroupTypesCol = nGroupTypesCol + 1
478 +             gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
479 +             groupToGtypeCol(j) = nGroupTypesCol
480 +          endif
481 +       endif
482 +    enddo    
483 +
484 + #else
485 + ! Set pointers to information we just found
486 +    nGroupTypesCol = nGroupTypesRow
487 +    groupToGtypeCol => groupToGtypeRow
488 +    gtypeMaxCutoffCol => gtypeMaxCutoffRow
489 +    groupMaxCutoffCol => groupMaxCutoffRow
490 + #endif
491 +
492 +
493 +
494 +
495 +
496 +    !! allocate the gtypeCutoffMap here.
497 +    allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
498 +    !! then we do a double loop over all the group TYPES to find the cutoff
499 +    !! map between groups of two types
500 +    tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
501 +
502 +    do i = 1, nGroupTypesRow
503 +       do j = 1, nGroupTypesCol
504 +      
505 +          select case(cutoffPolicy)
506 +          case(TRADITIONAL_CUTOFF_POLICY)
507 +             thisRcut = tradRcut
508 +          case(MIX_CUTOFF_POLICY)
509 +             thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
510 +          case(MAX_CUTOFF_POLICY)
511 +             thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
512 +          case default
513 +             call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
514 +             return
515 +          end select
516 +          gtypeCutoffMap(i,j)%rcut = thisRcut
517 +          gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
518 +          skin = defaultRlist - defaultRcut
519 +          listSkin = skin ! set neighbor list skin thickness
520 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
521 +
522 +          ! sanity check
523 +
524 +          if (haveDefaultCutoffs) then
525 +             if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
526 +                call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
527 +             endif
528 +          endif
529 +       enddo
530 +    enddo
531 +    if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
532 +    if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
533 +    if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
534 + #ifdef IS_MPI
535 +    if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
536 +    if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
537 + #endif
538 +    groupMaxCutoffCol => null()
539 +    gtypeMaxCutoffCol => null()
540 +    
541 +    haveGtypeCutoffMap = .true.
542 +   end subroutine createGtypeCutoffMap
543 +
544 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
545 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
546 +     integer, intent(in) :: cutPolicy
547 +
548 +     defaultRcut = defRcut
549 +     defaultRsw = defRsw
550 +     defaultRlist = defRlist
551 +     cutoffPolicy = cutPolicy
552 +
553 +     haveDefaultCutoffs = .true.
554 +   end subroutine setDefaultCutoffs
555 +
556 +   subroutine setCutoffPolicy(cutPolicy)
557 +
558 +     integer, intent(in) :: cutPolicy
559 +     cutoffPolicy = cutPolicy
560 +     call createGtypeCutoffMap()
561 +   end subroutine setCutoffPolicy
562 +    
563 +    
564    subroutine setSimVariables()
565      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
373 –    SIM_uses_LennardJones = SimUsesLennardJones()
374 –    SIM_uses_Electrostatics = SimUsesElectrostatics()
375 –    SIM_uses_Charges = SimUsesCharges()
376 –    SIM_uses_Dipoles = SimUsesDipoles()
377 –    SIM_uses_Sticky = SimUsesSticky()
378 –    SIM_uses_StickyPower = SimUsesStickyPower()
379 –    SIM_uses_GayBerne = SimUsesGayBerne()
566      SIM_uses_EAM = SimUsesEAM()
381 –    SIM_uses_Shapes = SimUsesShapes()
382 –    SIM_uses_FLARB = SimUsesFLARB()
383 –    SIM_uses_RF = SimUsesRF()
567      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
568      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
569      SIM_uses_PBC = SimUsesPBC()
# Line 397 | Line 580 | contains
580  
581      error = 0
582  
583 <    if (.not. haveInteractionMap) then
401 <      
583 >    if (.not. haveInteractionHash) then      
584         myStatus = 0      
585 <       call createInteractionMap(myStatus)
404 <      
585 >       call createInteractionHash(myStatus)      
586         if (myStatus .ne. 0) then
587 <          write(default_error, *) 'createInteractionMap failed in doForces!'
587 >          write(default_error, *) 'createInteractionHash failed in doForces!'
588            error = -1
589            return
590         endif
591      endif
592  
593 +    if (.not. haveGtypeCutoffMap) then        
594 +       myStatus = 0      
595 +       call createGtypeCutoffMap(myStatus)      
596 +       if (myStatus .ne. 0) then
597 +          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
598 +          error = -1
599 +          return
600 +       endif
601 +    endif
602 +
603      if (.not. haveSIMvariables) then
604         call setSimVariables()
605      endif
606  
607 <    if (.not. haveRlist) then
608 <       write(default_error, *) 'rList has not been set in doForces!'
609 <       error = -1
610 <       return
611 <    endif
607 >  !  if (.not. haveRlist) then
608 >  !     write(default_error, *) 'rList has not been set in doForces!'
609 >  !     error = -1
610 >  !     return
611 >  !  endif
612  
613      if (.not. haveNeighborList) then
614         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 442 | Line 633 | contains
633    end subroutine doReadyCheck
634  
635  
636 <  subroutine init_FF(use_RF_c, thisStat)
636 >  subroutine init_FF(thisESM, thisStat)
637  
638 <    logical, intent(in) :: use_RF_c
448 <
638 >    integer, intent(in) :: thisESM
639      integer, intent(out) :: thisStat  
640      integer :: my_status, nMatches
641      integer, pointer :: MatchList(:) => null()
# Line 454 | Line 644 | contains
644      !! assume things are copacetic, unless they aren't
645      thisStat = 0
646  
647 <    !! Fortran's version of a cast:
458 <    FF_uses_RF = use_RF_c
647 >    electrostaticSummationMethod = thisESM
648  
649      !! init_FF is called *after* all of the atom types have been
650      !! defined in atype_module using the new_atype subroutine.
# Line 464 | Line 653 | contains
653      !! interactions are used by the force field.    
654  
655      FF_uses_DirectionalAtoms = .false.
467 –    FF_uses_LennardJones = .false.
468 –    FF_uses_Electrostatics = .false.
469 –    FF_uses_Charges = .false.    
656      FF_uses_Dipoles = .false.
471 –    FF_uses_Sticky = .false.
472 –    FF_uses_StickyPower = .false.
657      FF_uses_GayBerne = .false.
658      FF_uses_EAM = .false.
475 –    FF_uses_Shapes = .false.
476 –    FF_uses_FLARB = .false.
659  
660      call getMatchingElementList(atypes, "is_Directional", .true., &
661           nMatches, MatchList)
662      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
663  
482 –    call getMatchingElementList(atypes, "is_LennardJones", .true., &
483 –         nMatches, MatchList)
484 –    if (nMatches .gt. 0) FF_uses_LennardJones = .true.
485 –
486 –    call getMatchingElementList(atypes, "is_Electrostatic", .true., &
487 –         nMatches, MatchList)
488 –    if (nMatches .gt. 0) then
489 –       FF_uses_Electrostatics = .true.
490 –    endif
491 –
492 –    call getMatchingElementList(atypes, "is_Charge", .true., &
493 –         nMatches, MatchList)
494 –    if (nMatches .gt. 0) then
495 –       FF_uses_Charges = .true.  
496 –       FF_uses_Electrostatics = .true.
497 –    endif
498 –
664      call getMatchingElementList(atypes, "is_Dipole", .true., &
665           nMatches, MatchList)
666 <    if (nMatches .gt. 0) then
502 <       FF_uses_Dipoles = .true.
503 <       FF_uses_Electrostatics = .true.
504 <       FF_uses_DirectionalAtoms = .true.
505 <    endif
506 <
507 <    call getMatchingElementList(atypes, "is_Quadrupole", .true., &
508 <         nMatches, MatchList)
509 <    if (nMatches .gt. 0) then
510 <       FF_uses_Quadrupoles = .true.
511 <       FF_uses_Electrostatics = .true.
512 <       FF_uses_DirectionalAtoms = .true.
513 <    endif
514 <
515 <    call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
516 <         MatchList)
517 <    if (nMatches .gt. 0) then
518 <       FF_uses_Sticky = .true.
519 <       FF_uses_DirectionalAtoms = .true.
520 <    endif
521 <
522 <    call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
523 <         MatchList)
524 <    if (nMatches .gt. 0) then
525 <       FF_uses_StickyPower = .true.
526 <       FF_uses_DirectionalAtoms = .true.
527 <    endif
666 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
667      
668      call getMatchingElementList(atypes, "is_GayBerne", .true., &
669           nMatches, MatchList)
670 <    if (nMatches .gt. 0) then
532 <       FF_uses_GayBerne = .true.
533 <       FF_uses_DirectionalAtoms = .true.
534 <    endif
670 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
671  
672      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
673      if (nMatches .gt. 0) FF_uses_EAM = .true.
674  
539 –    call getMatchingElementList(atypes, "is_Shape", .true., &
540 –         nMatches, MatchList)
541 –    if (nMatches .gt. 0) then
542 –       FF_uses_Shapes = .true.
543 –       FF_uses_DirectionalAtoms = .true.
544 –    endif
675  
546 –    call getMatchingElementList(atypes, "is_FLARB", .true., &
547 –         nMatches, MatchList)
548 –    if (nMatches .gt. 0) FF_uses_FLARB = .true.
549 –
550 –    !! Assume sanity (for the sake of argument)
676      haveSaneForceField = .true.
677  
678 <    !! check to make sure the FF_uses_RF setting makes sense
678 >    !! check to make sure the reaction field setting makes sense
679  
680 <    if (FF_uses_dipoles) then
681 <       if (FF_uses_RF) then
680 >    if (FF_uses_Dipoles) then
681 >       if (electrostaticSummationMethod == REACTION_FIELD) then
682            dielect = getDielect()
683            call initialize_rf(dielect)
684         endif
685      else
686 <       if (FF_uses_RF) then          
686 >       if (electrostaticSummationMethod == REACTION_FIELD) then
687            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
688            thisStat = -1
689            haveSaneForceField = .false.
# Line 566 | Line 691 | contains
691         endif
692      endif
693  
569 –    !sticky module does not contain check_sticky_FF anymore
570 –    !if (FF_uses_sticky) then
571 –    !   call check_sticky_FF(my_status)
572 –    !   if (my_status /= 0) then
573 –    !      thisStat = -1
574 –    !      haveSaneForceField = .false.
575 –    !      return
576 –    !   end if
577 –    !endif
578 –
694      if (FF_uses_EAM) then
695         call init_EAM_FF(my_status)
696         if (my_status /= 0) then
# Line 595 | Line 710 | contains
710         endif
711      endif
712  
598 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599 –    endif
600 –
713      if (.not. haveNeighborList) then
714         !! Create neighbor lists
715         call expandNeighborList(nLocal, my_status)
# Line 661 | Line 773 | contains
773      integer :: localError
774      integer :: propPack_i, propPack_j
775      integer :: loopStart, loopEnd, loop
776 <    integer :: iMap
777 <    real(kind=dp) :: listSkin = 1.0  
776 >    integer :: iHash
777 >  
778  
779      !! initialize local variables  
780  
# Line 753 | Line 865 | contains
865   #endif
866         outer: do i = istart, iend
867  
756 – #ifdef IS_MPI
757 –             me_i = atid_row(i)
758 – #else
759 –             me_i = atid(i)
760 – #endif
761 –
868            if (update_nlist) point(i) = nlist + 1
869  
870            n_in_i = groupStartRow(i+1) - groupStartRow(i)
# Line 793 | Line 899 | contains
899               me_j = atid(j)
900               call get_interatomic_vector(q_group(:,i), &
901                    q_group(:,j), d_grp, rgrpsq)
902 < #endif
902 > #endif      
903  
904 <             if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
904 >             if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
905                  if (update_nlist) then
906                     nlist = nlist + 1
907  
# Line 916 | Line 1022 | contains
1022                  endif
1023               end if
1024            enddo
1025 +
1026         enddo outer
1027  
1028         if (update_nlist) then
# Line 995 | Line 1102 | contains
1102  
1103      if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1104  
1105 <       if (FF_uses_RF .and. SIM_uses_RF) then
1105 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1106  
1107   #ifdef IS_MPI
1108            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 1013 | Line 1120 | contains
1120   #else
1121               me_i = atid(i)
1122   #endif
1123 <             iMap = InteractionMap(me_i, me_j)%InteractionHash
1123 >             iHash = InteractionHash(me_i,me_j)
1124              
1125 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1125 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1126  
1127                  mu_i = getDipoleMoment(me_i)
1128  
# Line 1079 | Line 1186 | contains
1186      real ( kind = dp ), intent(inout) :: rijsq
1187      real ( kind = dp )                :: r
1188      real ( kind = dp ), intent(inout) :: d(3)
1082 –    real ( kind = dp ) :: ebalance
1189      integer :: me_i, me_j
1190  
1191 <    integer :: iMap
1191 >    integer :: iHash
1192  
1193      r = sqrt(rijsq)
1194      vpair = 0.0d0
# Line 1096 | Line 1202 | contains
1202      me_j = atid(j)
1203   #endif
1204  
1205 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1205 >    iHash = InteractionHash(me_i, me_j)
1206  
1207 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
1207 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1208         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1209      endif
1210  
1211 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1211 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1212         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213              pot, eFrame, f, t, do_pot)
1214  
1215 <       if (FF_uses_RF .and. SIM_uses_RF) then
1215 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1216  
1217            ! CHECK ME (RF needs to know about all electrostatic types)
1218            call accumulate_rf(i, j, r, eFrame, sw)
# Line 1115 | Line 1221 | contains
1221  
1222      endif
1223  
1224 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1224 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1225         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1226              pot, A, f, t, do_pot)
1227      endif
1228  
1229 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1229 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1230         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1231              pot, A, f, t, do_pot)
1232      endif
1233  
1234 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1234 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1235         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1236              pot, A, f, t, do_pot)
1237      endif
1238      
1239 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1239 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1240   !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1241   !           pot, A, f, t, do_pot)
1242      endif
1243  
1244 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1244 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1245         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1246              do_pot)
1247      endif
1248  
1249 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
1249 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1250         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1251              pot, A, f, t, do_pot)
1252      endif
1253  
1254 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
1254 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1255         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1256              pot, A, f, t, do_pot)
1257      endif
# Line 1167 | Line 1273 | contains
1273      real ( kind = dp )                :: r, rc
1274      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1275  
1276 <    integer :: me_i, me_j, iMap
1276 >    integer :: me_i, me_j, iHash
1277  
1278 +    r = sqrt(rijsq)
1279 +
1280   #ifdef IS_MPI  
1281      me_i = atid_row(i)
1282      me_j = atid_col(j)  
# Line 1177 | Line 1285 | contains
1285      me_j = atid(j)  
1286   #endif
1287  
1288 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1288 >    iHash = InteractionHash(me_i, me_j)
1289  
1290 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1290 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1291              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1292      endif
1293      
# Line 1376 | Line 1484 | contains
1484  
1485    function FF_UsesDirectionalAtoms() result(doesit)
1486      logical :: doesit
1487 <    doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1380 <         FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1381 <         FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1487 >    doesit = FF_uses_DirectionalAtoms
1488    end function FF_UsesDirectionalAtoms
1489  
1490    function FF_RequiresPrepairCalc() result(doesit)
# Line 1388 | Line 1494 | contains
1494  
1495    function FF_RequiresPostpairCalc() result(doesit)
1496      logical :: doesit
1497 <    doesit = FF_uses_RF
1497 >    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1498    end function FF_RequiresPostpairCalc
1499  
1500   #ifdef PROFILE

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