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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC vs.
Revision 2309 by chrisfen, Sun Sep 18 20:45:38 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 1.46 2005-09-18 20:45:38 chrisfen Exp $, $Date: 2005-09-18 20:45:38 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $
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  
79 +
80    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81    INTEGER, PARAMETER:: PAIR_LOOP    = 2
82  
81  logical, save :: haveRlist = .false.
83    logical, save :: haveNeighborList = .false.
84    logical, save :: haveSIMvariables = .false.
85    logical, save :: haveSaneForceField = .false.
86 <  logical, save :: haveInteractionMap = .false.
86 >  logical, save :: haveInteractionHash = .false.
87 >  logical, save :: haveGtypeCutoffMap = .false.
88 >  logical, save :: haveRlist = .false.
89  
90    logical, save :: FF_uses_DirectionalAtoms
88  logical, save :: FF_uses_LennardJones
89  logical, save :: FF_uses_Electrostatics
90  logical, save :: FF_uses_Charges
91    logical, save :: FF_uses_Dipoles
92  logical, save :: FF_uses_Quadrupoles
93  logical, save :: FF_uses_Sticky
94  logical, save :: FF_uses_StickyPower
92    logical, save :: FF_uses_GayBerne
93    logical, save :: FF_uses_EAM
97  logical, save :: FF_uses_Shapes
98  logical, save :: FF_uses_FLARB
99  logical, save :: FF_uses_RF
94  
95    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
96    logical, save :: SIM_uses_EAM
111  logical, save :: SIM_uses_Shapes
112  logical, save :: SIM_uses_FLARB
113  logical, save :: SIM_uses_RF
97    logical, save :: SIM_requires_postpair_calc
98    logical, save :: SIM_requires_prepair_calc
99    logical, save :: SIM_uses_PBC
117  logical, save :: SIM_uses_molecular_cutoffs
100  
101 <  !!!GO AWAY---------
120 <  !!!!!real(kind=dp), save :: rlist, rlistsq
101 >  integer, save :: electrostaticSummationMethod
102  
103    public :: init_FF
104 +  public :: setDefaultCutoffs
105    public :: do_force_loop
106 < !  public :: setRlistDF
107 <  !public :: addInteraction
108 <  !public :: setInteractionHash
109 <  !public :: getInteractionHash
110 <  public :: createInteractionMap
111 <  public :: createRcuts
106 >  public :: createInteractionHash
107 >  public :: createGtypeCutoffMap
108 >  public :: getStickyCut
109 >  public :: getStickyPowerCut
110 >  public :: getGayBerneCut
111 >  public :: getEAMCut
112 >  public :: getShapeCut
113  
114   #ifdef PROFILE
115    public :: getforcetime
# Line 134 | Line 117 | module doForces
117    real :: forceTimeInitial, forceTimeFinal
118    integer :: nLoops
119   #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
120    
121 <  type(Interaction), dimension(:,:),allocatable :: InteractionMap
122 <  
121 >  !! Variables for cutoff mapping and interaction mapping
122 >  ! Bit hash to determine pair-pair interactions.
123 >  integer, dimension(:,:), allocatable :: InteractionHash
124 >  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
125 >  real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
126 >  integer, dimension(:), allocatable :: groupToGtype
127 >  real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
128 >  type ::gtypeCutoffs
129 >     real(kind=dp) :: rcut
130 >     real(kind=dp) :: rcutsq
131 >     real(kind=dp) :: rlistsq
132 >  end type gtypeCutoffs
133 >  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
134  
135 +  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
136 +  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
137    
138   contains
139  
140 <
152 <  subroutine createInteractionMap(status)
140 >  subroutine createInteractionHash(status)
141      integer :: nAtypes
142      integer, intent(out) :: status
143      integer :: i
144      integer :: j
145 <    integer :: ihash
158 <    real(kind=dp) :: myRcut
145 >    integer :: iHash
146      !! Test Types
147      logical :: i_is_LJ
148      logical :: i_is_Elect
# Line 171 | Line 158 | contains
158      logical :: j_is_GB
159      logical :: j_is_EAM
160      logical :: j_is_Shape
161 <    
161 >    real(kind=dp) :: myRcut
162 >
163      status = 0  
164  
165      if (.not. associated(atypes)) then
166 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
166 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
167         status = -1
168         return
169      endif
# Line 187 | Line 175 | contains
175         return
176      end if
177  
178 <    if (.not. allocated(InteractionMap)) then
179 <       allocate(InteractionMap(nAtypes,nAtypes))
178 >    if (.not. allocated(InteractionHash)) then
179 >       allocate(InteractionHash(nAtypes,nAtypes))
180      endif
181 +
182 +    if (.not. allocated(atypeMaxCutoff)) then
183 +       allocate(atypeMaxCutoff(nAtypes))
184 +    endif
185          
186      do i = 1, nAtypes
187         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 242 | Line 234 | contains
234            if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
235  
236  
237 <          InteractionMap(i,j)%InteractionHash = iHash
238 <          InteractionMap(j,i)%InteractionHash = iHash
237 >          InteractionHash(i,j) = iHash
238 >          InteractionHash(j,i) = iHash
239  
240         end do
241  
242      end do
243  
244 <    haveInteractionMap = .true.
245 <  end subroutine createInteractionMap
244 >    haveInteractionHash = .true.
245 >  end subroutine createInteractionHash
246  
247 <  ! 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)
247 >  subroutine createGtypeCutoffMap(stat)
248  
249 <    real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
250 <    integer :: iMap
251 <    integer :: map_i,map_j
252 <    real(kind=dp) :: thisRCut = 0.0_dp
253 <    real(kind=dp) :: actualCutoff = 0.0_dp
254 <    integer, intent(out) :: stat
255 <    integer :: nAtypes
256 <    integer :: myStatus
249 >    integer, intent(out), optional :: stat
250 >    logical :: i_is_LJ
251 >    logical :: i_is_Elect
252 >    logical :: i_is_Sticky
253 >    logical :: i_is_StickyP
254 >    logical :: i_is_GB
255 >    logical :: i_is_EAM
256 >    logical :: i_is_Shape
257 >    logical :: GtypeFound
258  
259 <    stat = 0
260 <    if (.not. haveInteractionMap) then
259 >    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
260 >    integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
261 >    integer :: nGroupsInRow
262 >    real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
263 >    real(kind=dp) :: biggestAtypeCutoff
264  
265 <       call createInteractionMap(myStatus)
266 <
265 >    stat = 0
266 >    if (.not. haveInteractionHash) then
267 >       call createInteractionHash(myStatus)      
268         if (myStatus .ne. 0) then
269 <          write(default_error, *) 'createInteractionMap failed in doForces!'
269 >          write(default_error, *) 'createInteractionHash failed in doForces!'
270            stat = -1
271            return
272         endif
273      endif
274 <
275 <    nAtypes = getSize(atypes)
276 <    !! If we pass a default rcut, set all atypes to that cutoff distance
277 <    if(present(defaultRList)) then
278 <       InteractionMap(:,:)%rCut = defaultRCut
279 <       InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
280 <       InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
281 <       haveRlist = .true.
282 <       return
283 <    end if
284 <
285 <    do map_i = 1,nAtypes
286 <       do map_j = map_i,nAtypes
287 <          iMap = InteractionMap(map_i, map_j)%InteractionHash
274 > #ifdef IS_MPI
275 >    nGroupsInRow = getNgroupsInRow(plan_group_row)
276 > #endif
277 >    nAtypes = getSize(atypes)
278 > ! Set all of the initial cutoffs to zero.
279 >    atypeMaxCutoff = 0.0_dp
280 >    do i = 1, nAtypes
281 >       if (SimHasAtype(i)) then    
282 >          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
283 >          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
284 >          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
285 >          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
286 >          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
287 >          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
288 >          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
289            
290 <          if ( iand(iMap, LJ_PAIR).ne.0 ) then
291 <             ! thisRCut = getLJCutOff(map_i,map_j)
292 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
290 >
291 >          if (i_is_LJ) then
292 >             thisRcut = getSigma(i) * 2.5_dp
293 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294            endif
295 <          
296 <          if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
297 <             ! thisRCut = getElectrostaticCutOff(map_i,map_j)
304 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
295 >          if (i_is_Elect) then
296 >             thisRcut = defaultRcut
297 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298            endif
299 +          if (i_is_Sticky) then
300 +             thisRcut = getStickyCut(i)
301 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302 +          endif
303 +          if (i_is_StickyP) then
304 +             thisRcut = getStickyPowerCut(i)
305 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306 +          endif
307 +          if (i_is_GB) then
308 +             thisRcut = getGayBerneCut(i)
309 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
310 +          endif
311 +          if (i_is_EAM) then
312 +             thisRcut = getEAMCut(i)
313 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314 +          endif
315 +          if (i_is_Shape) then
316 +             thisRcut = getShapeCut(i)
317 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318 +          endif
319            
320 <          if ( iand(iMap, STICKY_PAIR).ne.0 ) then
321 <             ! thisRCut = getStickyCutOff(map_i,map_j)
322 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
323 <           endif
324 <          
325 <           if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
326 <              ! thisRCut = getStickyPowerCutOff(map_i,map_j)
327 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
328 <           endif
329 <          
330 <           if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
331 <              ! thisRCut = getGayberneCutOff(map_i,map_j)
332 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
333 <           endif
334 <          
335 <           if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
336 < !              thisRCut = getGaybrneLJCutOff(map_i,map_j)
337 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
338 <           endif
339 <          
340 <           if ( iand(iMap, EAM_PAIR).ne.0 ) then      
341 < !              thisRCut = getEAMCutOff(map_i,map_j)
342 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
343 <           endif
344 <          
345 <           if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
346 < !              thisRCut = getShapeCutOff(map_i,map_j)
347 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
348 <           endif
349 <          
350 <           if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
351 < !              thisRCut = getShapeLJCutOff(map_i,map_j)
352 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
353 <           endif
354 <           InteractionMap(map_i, map_j)%rCut = actualCutoff
355 <           InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
356 <           InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
320 >          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
321 >             biggestAtypeCutoff = atypeMaxCutoff(i)
322 >          endif
323 >       endif
324 >    enddo
325 >  
326 >    nGroupTypes = 0
327 >    
328 >    istart = 1
329 > #ifdef IS_MPI
330 >    iend = nGroupsInRow
331 > #else
332 >    iend = nGroups
333 > #endif
334 >    
335 >    !! allocate the groupToGtype and gtypeMaxCutoff here.
336 >    if(.not.allocated(groupToGtype)) then
337 >       allocate(groupToGtype(iend))
338 >       allocate(groupMaxCutoff(iend))
339 >       allocate(gtypeMaxCutoff(iend))
340 >       groupMaxCutoff = 0.0_dp
341 >       gtypeMaxCutoff = 0.0_dp
342 >    endif
343 >    !! first we do a single loop over the cutoff groups to find the
344 >    !! largest cutoff for any atypes present in this group.  We also
345 >    !! create gtypes at this point.
346 >    
347 >    tol = 1.0d-6
348 >    
349 >    do i = istart, iend      
350 >       n_in_i = groupStartRow(i+1) - groupStartRow(i)
351 >       groupMaxCutoff(i) = 0.0_dp
352 >       do ia = groupStartRow(i), groupStartRow(i+1)-1
353 >          atom1 = groupListRow(ia)
354 > #ifdef IS_MPI
355 >          me_i = atid_row(atom1)
356 > #else
357 >          me_i = atid(atom1)
358 > #endif          
359 >          if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
360 >             groupMaxCutoff(i)=atypeMaxCutoff(me_i)
361 >          endif          
362 >       enddo
363  
364 <           InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
365 <           InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
366 <           InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
367 <        end do
368 <     end do
369 <     ! now the groups
364 >       if (nGroupTypes.eq.0) then
365 >          nGroupTypes = nGroupTypes + 1
366 >          gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
367 >          groupToGtype(i) = nGroupTypes
368 >       else
369 >          GtypeFound = .false.
370 >          do g = 1, nGroupTypes
371 >             if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
372 >                groupToGtype(i) = g
373 >                GtypeFound = .true.
374 >             endif
375 >          enddo
376 >          if (.not.GtypeFound) then            
377 >             nGroupTypes = nGroupTypes + 1
378 >             gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
379 >             groupToGtype(i) = nGroupTypes
380 >          endif
381 >       endif
382 >    enddo    
383  
384 +    !! allocate the gtypeCutoffMap here.
385 +    allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
386 +    !! then we do a double loop over all the group TYPES to find the cutoff
387 +    !! map between groups of two types
388 +    
389 +    do i = 1, nGroupTypes
390 +       do j = 1, nGroupTypes
391 +      
392 +          select case(cutoffPolicy)
393 +          case(TRADITIONAL_CUTOFF_POLICY)
394 +             thisRcut = maxval(gtypeMaxCutoff)
395 +          case(MIX_CUTOFF_POLICY)
396 +             thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
397 +          case(MAX_CUTOFF_POLICY)
398 +             thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
399 +          case default
400 +             call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
401 +             return
402 +          end select
403 +          gtypeCutoffMap(i,j)%rcut = thisRcut
404 +          gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
405 +          skin = defaultRlist - defaultRcut
406 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
407  
408 +       enddo
409 +    enddo
410 +    
411 +    haveGtypeCutoffMap = .true.
412 +   end subroutine createGtypeCutoffMap
413  
414 <     haveRlist = .true.
415 <  end subroutine createRcuts
414 >   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
415 >     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
416 >     integer, intent(in) :: cutPolicy
417  
418 +     defaultRcut = defRcut
419 +     defaultRsw = defRsw
420 +     defaultRlist = defRlist
421 +     cutoffPolicy = cutPolicy
422 +   end subroutine setDefaultCutoffs
423  
424 < !!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
359 < !!$  subroutine setRlistDF( this_rlist )
360 < !!$
361 < !!$   real(kind=dp) :: this_rlist
362 < !!$
363 < !!$    rlist = this_rlist
364 < !!$    rlistsq = rlist * rlist
365 < !!$
366 < !!$    haveRlist = .true.
367 < !!$
368 < !!$  end subroutine setRlistDF
424 >   subroutine setCutoffPolicy(cutPolicy)
425  
426 <
426 >     integer, intent(in) :: cutPolicy
427 >     cutoffPolicy = cutPolicy
428 >     call createGtypeCutoffMap()
429 >   end subroutine setCutoffPolicy
430 >    
431 >    
432    subroutine setSimVariables()
433      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()
434      SIM_uses_EAM = SimUsesEAM()
381    SIM_uses_Shapes = SimUsesShapes()
382    SIM_uses_FLARB = SimUsesFLARB()
383    SIM_uses_RF = SimUsesRF()
435      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
436      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
437      SIM_uses_PBC = SimUsesPBC()
# Line 397 | Line 448 | contains
448  
449      error = 0
450  
451 <    if (.not. haveInteractionMap) then
401 <      
451 >    if (.not. haveInteractionHash) then      
452         myStatus = 0      
453 <       call createInteractionMap(myStatus)
404 <      
453 >       call createInteractionHash(myStatus)      
454         if (myStatus .ne. 0) then
455 <          write(default_error, *) 'createInteractionMap failed in doForces!'
455 >          write(default_error, *) 'createInteractionHash failed in doForces!'
456            error = -1
457            return
458         endif
459      endif
460  
461 +    if (.not. haveGtypeCutoffMap) then        
462 +       myStatus = 0      
463 +       call createGtypeCutoffMap(myStatus)      
464 +       if (myStatus .ne. 0) then
465 +          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
466 +          error = -1
467 +          return
468 +       endif
469 +    endif
470 +
471      if (.not. haveSIMvariables) then
472         call setSimVariables()
473      endif
474  
475 <    if (.not. haveRlist) then
476 <       write(default_error, *) 'rList has not been set in doForces!'
477 <       error = -1
478 <       return
479 <    endif
475 >  !  if (.not. haveRlist) then
476 >  !     write(default_error, *) 'rList has not been set in doForces!'
477 >  !     error = -1
478 >  !     return
479 >  !  endif
480  
481      if (.not. haveNeighborList) then
482         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 442 | Line 501 | contains
501    end subroutine doReadyCheck
502  
503  
504 <  subroutine init_FF(use_RF_c, thisStat)
504 >  subroutine init_FF(thisESM, thisStat)
505  
506 <    logical, intent(in) :: use_RF_c
507 <
506 >    integer, intent(in) :: thisESM
507 >    real(kind=dp), intent(in) :: dampingAlpha
508      integer, intent(out) :: thisStat  
509      integer :: my_status, nMatches
510      integer, pointer :: MatchList(:) => null()
# Line 454 | Line 513 | contains
513      !! assume things are copacetic, unless they aren't
514      thisStat = 0
515  
516 <    !! Fortran's version of a cast:
458 <    FF_uses_RF = use_RF_c
516 >    electrostaticSummationMethod = thisESM
517  
518      !! init_FF is called *after* all of the atom types have been
519      !! defined in atype_module using the new_atype subroutine.
# Line 464 | Line 522 | contains
522      !! interactions are used by the force field.    
523  
524      FF_uses_DirectionalAtoms = .false.
467    FF_uses_LennardJones = .false.
468    FF_uses_Electrostatics = .false.
469    FF_uses_Charges = .false.    
525      FF_uses_Dipoles = .false.
471    FF_uses_Sticky = .false.
472    FF_uses_StickyPower = .false.
526      FF_uses_GayBerne = .false.
527      FF_uses_EAM = .false.
475    FF_uses_Shapes = .false.
476    FF_uses_FLARB = .false.
528  
529      call getMatchingElementList(atypes, "is_Directional", .true., &
530           nMatches, MatchList)
531      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
532  
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
533      call getMatchingElementList(atypes, "is_Dipole", .true., &
534           nMatches, MatchList)
535 <    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
535 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
536      
537      call getMatchingElementList(atypes, "is_GayBerne", .true., &
538           nMatches, MatchList)
539 <    if (nMatches .gt. 0) then
532 <       FF_uses_GayBerne = .true.
533 <       FF_uses_DirectionalAtoms = .true.
534 <    endif
539 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
540  
541      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
542      if (nMatches .gt. 0) FF_uses_EAM = .true.
543  
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
544  
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)
545      haveSaneForceField = .true.
546  
547 <    !! check to make sure the FF_uses_RF setting makes sense
547 >    !! check to make sure the reaction field setting makes sense
548  
549 <    if (FF_uses_dipoles) then
550 <       if (FF_uses_RF) then
549 >    if (FF_uses_Dipoles) then
550 >       if (electrostaticSummationMethod == 3) then
551            dielect = getDielect()
552            call initialize_rf(dielect)
553         endif
554      else
555 <       if (FF_uses_RF) then          
555 >       if (electrostaticSummationMethod == 3) then
556            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
557            thisStat = -1
558            haveSaneForceField = .false.
559            return
560         endif
561      endif
568
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
562  
563      if (FF_uses_EAM) then
564         call init_EAM_FF(my_status)
# Line 595 | Line 579 | contains
579         endif
580      endif
581  
598    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599    endif
600
582      if (.not. haveNeighborList) then
583         !! Create neighbor lists
584         call expandNeighborList(nLocal, my_status)
# Line 661 | Line 642 | contains
642      integer :: localError
643      integer :: propPack_i, propPack_j
644      integer :: loopStart, loopEnd, loop
645 <    integer :: iMap
645 >    integer :: iHash
646      real(kind=dp) :: listSkin = 1.0  
647  
648      !! initialize local variables  
# Line 753 | Line 734 | contains
734   #endif
735         outer: do i = istart, iend
736  
756 #ifdef IS_MPI
757             me_i = atid_row(i)
758 #else
759             me_i = atid(i)
760 #endif
761
737            if (update_nlist) point(i) = nlist + 1
738  
739            n_in_i = groupStartRow(i+1) - groupStartRow(i)
# Line 795 | Line 770 | contains
770                    q_group(:,j), d_grp, rgrpsq)
771   #endif
772  
773 <             if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
773 >             if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
774                  if (update_nlist) then
775                     nlist = nlist + 1
776  
# Line 995 | Line 970 | contains
970  
971      if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
972  
973 <       if (FF_uses_RF .and. SIM_uses_RF) then
973 >       if (electrostaticSummationMethod == 3) then
974  
975   #ifdef IS_MPI
976            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 1013 | Line 988 | contains
988   #else
989               me_i = atid(i)
990   #endif
991 <             iMap = InteractionMap(me_i, me_j)%InteractionHash
991 >             iHash = InteractionHash(me_i,me_j)
992              
993 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
993 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
994  
995                  mu_i = getDipoleMoment(me_i)
996  
# Line 1079 | Line 1054 | contains
1054      real ( kind = dp ), intent(inout) :: rijsq
1055      real ( kind = dp )                :: r
1056      real ( kind = dp ), intent(inout) :: d(3)
1082    real ( kind = dp ) :: ebalance
1057      integer :: me_i, me_j
1058  
1059 <    integer :: iMap
1059 >    integer :: iHash
1060  
1061      r = sqrt(rijsq)
1062      vpair = 0.0d0
# Line 1096 | Line 1070 | contains
1070      me_j = atid(j)
1071   #endif
1072  
1073 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1073 >    iHash = InteractionHash(me_i, me_j)
1074  
1075 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
1075 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1076         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1077      endif
1078  
1079 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1079 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1080         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1081              pot, eFrame, f, t, do_pot)
1082  
1083 <       if (FF_uses_RF .and. SIM_uses_RF) then
1083 >       if (electrostaticSummationMethod == 3) then
1084  
1085            ! CHECK ME (RF needs to know about all electrostatic types)
1086            call accumulate_rf(i, j, r, eFrame, sw)
# Line 1115 | Line 1089 | contains
1089  
1090      endif
1091  
1092 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1092 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1093         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1094              pot, A, f, t, do_pot)
1095      endif
1096  
1097 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1097 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1098         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1099              pot, A, f, t, do_pot)
1100      endif
1101  
1102 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1102 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1103         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1104              pot, A, f, t, do_pot)
1105      endif
1106      
1107 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1107 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1108   !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1109   !           pot, A, f, t, do_pot)
1110      endif
1111  
1112 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1112 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1113         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1114              do_pot)
1115      endif
1116  
1117 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
1117 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1118         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1119              pot, A, f, t, do_pot)
1120      endif
1121  
1122 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
1122 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1123         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1124              pot, A, f, t, do_pot)
1125      endif
# Line 1167 | Line 1141 | contains
1141      real ( kind = dp )                :: r, rc
1142      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1143  
1144 <    integer :: me_i, me_j, iMap
1144 >    integer :: me_i, me_j, iHash
1145  
1146 +    r = sqrt(rijsq)
1147 +
1148   #ifdef IS_MPI  
1149      me_i = atid_row(i)
1150      me_j = atid_col(j)  
# Line 1177 | Line 1153 | contains
1153      me_j = atid(j)  
1154   #endif
1155  
1156 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1156 >    iHash = InteractionHash(me_i, me_j)
1157  
1158 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1158 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1159              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1160      endif
1161      
# Line 1376 | Line 1352 | contains
1352  
1353    function FF_UsesDirectionalAtoms() result(doesit)
1354      logical :: doesit
1355 <    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
1355 >    doesit = FF_uses_DirectionalAtoms
1356    end function FF_UsesDirectionalAtoms
1357  
1358    function FF_RequiresPrepairCalc() result(doesit)
# Line 1388 | Line 1362 | contains
1362  
1363    function FF_RequiresPostpairCalc() result(doesit)
1364      logical :: doesit
1365 <    doesit = FF_uses_RF
1365 >    if (electrostaticSummationMethod == 3) doesit = .true.
1366    end function FF_RequiresPostpairCalc
1367  
1368   #ifdef PROFILE

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