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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2269 by chuckv, Tue Aug 9 19:40:56 2005 UTC vs.
Revision 2310 by chrisfen, Mon Sep 19 23:21:46 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $
48 > !! @version $Id: doForces.F90,v 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $
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 :: haveRlist = .false.
90  
91    logical, save :: FF_uses_DirectionalAtoms
88  logical, save :: FF_uses_LennardJones
89  logical, save :: FF_uses_Electrostatics
90  logical, save :: FF_uses_Charges
92    logical, save :: FF_uses_Dipoles
92  logical, save :: FF_uses_Quadrupoles
93  logical, save :: FF_uses_Sticky
94  logical, save :: FF_uses_StickyPower
93    logical, save :: FF_uses_GayBerne
94    logical, save :: FF_uses_EAM
97  logical, save :: FF_uses_Shapes
98  logical, save :: FF_uses_FLARB
99  logical, save :: FF_uses_RF
95  
96    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
97    logical, save :: SIM_uses_EAM
111  logical, save :: SIM_uses_Shapes
112  logical, save :: SIM_uses_FLARB
113  logical, save :: SIM_uses_RF
98    logical, save :: SIM_requires_postpair_calc
99    logical, save :: SIM_requires_prepair_calc
100    logical, save :: SIM_uses_PBC
117  logical, save :: SIM_uses_molecular_cutoffs
101  
102 +  integer, save :: electrostaticSummationMethod
103  
104    public :: init_FF
105 +  public :: setDefaultCutoffs
106    public :: do_force_loop
107 < !  public :: setRlistDF
108 <  !public :: addInteraction
109 <  !public :: setInteractionHash
110 <  !public :: getInteractionHash
111 <  public :: createInteractionMap
112 <  public :: createGroupCutoffs
107 >  public :: createInteractionHash
108 >  public :: createGtypeCutoffMap
109 >  public :: getStickyCut
110 >  public :: getStickyPowerCut
111 >  public :: getGayBerneCut
112 >  public :: getEAMCut
113 >  public :: getShapeCut
114  
115   #ifdef PROFILE
116    public :: getforcetime
# Line 133 | Line 119 | module doForces
119    integer :: nLoops
120   #endif
121    
122 < !! Variables for cutoff mapping and interaction mapping
123 < ! Bit hash to determine pair-pair interactions.
124 <  integer, dimension(:,:),allocatable :: InteractionHash
125 < !! Cuttoffs in OOPSE are handled on a Group-Group pair basis.
140 < ! Largest cutoff for atypes for all potentials
141 <  real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff
142 < ! Largest cutoff for groups
122 >  !! Variables for cutoff mapping and interaction mapping
123 >  ! Bit hash to determine pair-pair interactions.
124 >  integer, dimension(:,:), allocatable :: InteractionHash
125 >  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126    real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
127 < ! Group to Gtype transformation Map
145 <  integer,dimension(:), allocatable :: groupToGtype
146 < ! Group Type Max Cutoff
127 >  integer, dimension(:), allocatable :: groupToGtype
128    real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
129 < ! GroupType definition
130 <  type ::gtype
131 <     real(kind=dp) :: rcut ! Group Cutoff
132 <     real(kind=dp) :: rcutsq ! Group Cutoff Squared
133 <     real(kind=dp) :: rlistsq ! List cutoff Squared    
134 <  end type gtype
129 >  type ::gtypeCutoffs
130 >     real(kind=dp) :: rcut
131 >     real(kind=dp) :: rcutsq
132 >     real(kind=dp) :: rlistsq
133 >  end type gtypeCutoffs
134 >  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
135  
136 <  type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap
136 >  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
137 >  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
138    
139   contains
140  
141 <
160 <  subroutine createInteractionMap(status)
141 >  subroutine createInteractionHash(status)
142      integer :: nAtypes
143      integer, intent(out) :: status
144      integer :: i
145      integer :: j
146 <    integer :: ihash
166 <    real(kind=dp) :: myRcut
146 >    integer :: iHash
147      !! Test Types
148      logical :: i_is_LJ
149      logical :: i_is_Elect
# Line 179 | Line 159 | contains
159      logical :: j_is_GB
160      logical :: j_is_EAM
161      logical :: j_is_Shape
162 <    
162 >    real(kind=dp) :: myRcut
163 >
164      status = 0  
165  
166      if (.not. associated(atypes)) then
167 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!")
167 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
168         status = -1
169         return
170      endif
# Line 198 | Line 179 | contains
179      if (.not. allocated(InteractionHash)) then
180         allocate(InteractionHash(nAtypes,nAtypes))
181      endif
182 +
183 +    if (.not. allocated(atypeMaxCutoff)) then
184 +       allocate(atypeMaxCutoff(nAtypes))
185 +    endif
186          
187      do i = 1, nAtypes
188         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 257 | Line 242 | contains
242  
243      end do
244  
245 <    haveInteractionMap = .true.
246 <  end subroutine createInteractionMap
245 >    haveInteractionHash = .true.
246 >  end subroutine createInteractionHash
247  
248 <  subroutine createGroupCutoffs(skinThickness,defaultrList,stat)
264 <    real(kind=dp), intent(in), optional :: defaultRList
265 <    real(kind-dp), intent(in), :: skinThickenss
266 <  ! Query each potential and return the cutoff for that potential. We
267 <  ! build the neighbor list based on the largest cutoff value for that
268 <  ! atype. Each potential can decide whether to calculate the force for
269 <  ! that atype based upon it's own cutoff.
270 <  
248 >  subroutine createGtypeCutoffMap(stat)
249  
250 <    real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
250 >    integer, intent(out), optional :: stat
251 >    logical :: i_is_LJ
252 >    logical :: i_is_Elect
253 >    logical :: i_is_Sticky
254 >    logical :: i_is_StickyP
255 >    logical :: i_is_GB
256 >    logical :: i_is_EAM
257 >    logical :: i_is_Shape
258 >    logical :: GtypeFound
259  
260 <    integer :: iMap
261 <    integer :: map_i,map_j
262 <    real(kind=dp) :: thisRCut = 0.0_dp
263 <    real(kind=dp) :: actualCutoff = 0.0_dp
264 <    integer, intent(out) :: stat
279 <    integer :: nAtypes
280 <    integer :: myStatus
260 >    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261 >    integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262 >    integer :: nGroupsInRow
263 >    real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
264 >    real(kind=dp) :: biggestAtypeCutoff
265  
266      stat = 0
267 <    if (.not. haveInteractionMap) then
268 <
285 <       call createInteractionMap(myStatus)
286 <
267 >    if (.not. haveInteractionHash) then
268 >       call createInteractionHash(myStatus)      
269         if (myStatus .ne. 0) then
270 <          write(default_error, *) 'createInteractionMap failed in doForces!'
270 >          write(default_error, *) 'createInteractionHash failed in doForces!'
271            stat = -1
272            return
273         endif
274      endif
275 <
275 > #ifdef IS_MPI
276 >    nGroupsInRow = getNgroupsInRow(plan_group_row)
277 > #endif
278      nAtypes = getSize(atypes)
279 <    !! If we pass a default rcut, set all atypes to that cutoff distance
280 <    if(present(defaultRList)) then
281 <       InteractionMap(:,:)%rCut = defaultRCut
282 <       InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
283 <       InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
284 <       haveRlist = .true.
285 <       return
286 <    end if
287 <
288 <    do map_i = 1,nAtypes
289 <       do map_j = map_i,nAtypes
306 <          iMap = InteractionMap(map_i, map_j)%InteractionHash
279 > ! Set all of the initial cutoffs to zero.
280 >    atypeMaxCutoff = 0.0_dp
281 >    do i = 1, nAtypes
282 >       if (SimHasAtype(i)) then    
283 >          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
284 >          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
285 >          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
286 >          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
287 >          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
288 >          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
289 >          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
290            
291 <          if ( iand(iMap, LJ_PAIR).ne.0 ) then
292 <             ! thisRCut = getLJCutOff(map_i,map_j)
293 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
291 >
292 >          if (i_is_LJ) then
293 >             thisRcut = getSigma(i) * 2.5_dp
294 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295            endif
296 <          
297 <          if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
298 <             ! thisRCut = getElectrostaticCutOff(map_i,map_j)
315 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
296 >          if (i_is_Elect) then
297 >             thisRcut = defaultRcut
298 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299            endif
300 +          if (i_is_Sticky) then
301 +             thisRcut = getStickyCut(i)
302 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303 +          endif
304 +          if (i_is_StickyP) then
305 +             thisRcut = getStickyPowerCut(i)
306 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307 +          endif
308 +          if (i_is_GB) then
309 +             thisRcut = getGayBerneCut(i)
310 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311 +          endif
312 +          if (i_is_EAM) then
313 +             thisRcut = getEAMCut(i)
314 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315 +          endif
316 +          if (i_is_Shape) then
317 +             thisRcut = getShapeCut(i)
318 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319 +          endif
320            
321 <          if ( iand(iMap, STICKY_PAIR).ne.0 ) then
322 <             ! thisRCut = getStickyCutOff(map_i,map_j)
323 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
324 <           endif
325 <          
326 <           if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
327 <              ! thisRCut = getStickyPowerCutOff(map_i,map_j)
328 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
329 <           endif
330 <          
331 <           if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
332 <              ! thisRCut = getGayberneCutOff(map_i,map_j)
333 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
334 <           endif
335 <          
336 <           if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
337 < !              thisRCut = getGaybrneLJCutOff(map_i,map_j)
338 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
339 <           endif
340 <          
341 <           if ( iand(iMap, EAM_PAIR).ne.0 ) then      
342 < !              thisRCut = getEAMCutOff(map_i,map_j)
343 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
344 <           endif
345 <          
346 <           if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
347 < !              thisRCut = getShapeCutOff(map_i,map_j)
348 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
349 <           endif
350 <          
351 <           if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
352 < !              thisRCut = getShapeLJCutOff(map_i,map_j)
353 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
354 <           endif
355 <           InteractionMap(map_i, map_j)%rCut = actualCutoff
356 <           InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
357 <           InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
358 <
359 <           InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
360 <           InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
361 <           InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
362 <        end do
363 <     end do
361 <     ! now the groups
321 >          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
322 >             biggestAtypeCutoff = atypeMaxCutoff(i)
323 >          endif
324 >       endif
325 >    enddo
326 >  
327 >    nGroupTypes = 0
328 >    
329 >    istart = 1
330 > #ifdef IS_MPI
331 >    iend = nGroupsInRow
332 > #else
333 >    iend = nGroups
334 > #endif
335 >    
336 >    !! allocate the groupToGtype and gtypeMaxCutoff here.
337 >    if(.not.allocated(groupToGtype)) then
338 >       allocate(groupToGtype(iend))
339 >       allocate(groupMaxCutoff(iend))
340 >       allocate(gtypeMaxCutoff(iend))
341 >       groupMaxCutoff = 0.0_dp
342 >       gtypeMaxCutoff = 0.0_dp
343 >    endif
344 >    !! first we do a single loop over the cutoff groups to find the
345 >    !! largest cutoff for any atypes present in this group.  We also
346 >    !! create gtypes at this point.
347 >    
348 >    tol = 1.0d-6
349 >    
350 >    do i = istart, iend      
351 >       n_in_i = groupStartRow(i+1) - groupStartRow(i)
352 >       groupMaxCutoff(i) = 0.0_dp
353 >       do ia = groupStartRow(i), groupStartRow(i+1)-1
354 >          atom1 = groupListRow(ia)
355 > #ifdef IS_MPI
356 >          me_i = atid_row(atom1)
357 > #else
358 >          me_i = atid(atom1)
359 > #endif          
360 >          if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
361 >             groupMaxCutoff(i)=atypeMaxCutoff(me_i)
362 >          endif          
363 >       enddo
364  
365 +       if (nGroupTypes.eq.0) then
366 +          nGroupTypes = nGroupTypes + 1
367 +          gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
368 +          groupToGtype(i) = nGroupTypes
369 +       else
370 +          GtypeFound = .false.
371 +          do g = 1, nGroupTypes
372 +             if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
373 +                groupToGtype(i) = g
374 +                GtypeFound = .true.
375 +             endif
376 +          enddo
377 +          if (.not.GtypeFound) then            
378 +             nGroupTypes = nGroupTypes + 1
379 +             gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
380 +             groupToGtype(i) = nGroupTypes
381 +          endif
382 +       endif
383 +    enddo    
384  
385 +    !! allocate the gtypeCutoffMap here.
386 +    allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
387 +    !! then we do a double loop over all the group TYPES to find the cutoff
388 +    !! map between groups of two types
389 +    
390 +    do i = 1, nGroupTypes
391 +       do j = 1, nGroupTypes
392 +      
393 +          select case(cutoffPolicy)
394 +          case(TRADITIONAL_CUTOFF_POLICY)
395 +             thisRcut = maxval(gtypeMaxCutoff)
396 +          case(MIX_CUTOFF_POLICY)
397 +             thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
398 +          case(MAX_CUTOFF_POLICY)
399 +             thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
400 +          case default
401 +             call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
402 +             return
403 +          end select
404 +          gtypeCutoffMap(i,j)%rcut = thisRcut
405 +          gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
406 +          skin = defaultRlist - defaultRcut
407 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
408  
409 <     haveRlist = .true.
410 <   end subroutine createGroupCutoffs
409 >       enddo
410 >    enddo
411 >    
412 >    haveGtypeCutoffMap = .true.
413 >   end subroutine createGtypeCutoffMap
414  
415 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
416 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
417 +     integer, intent(in) :: cutPolicy
418 +
419 +     defaultRcut = defRcut
420 +     defaultRsw = defRsw
421 +     defaultRlist = defRlist
422 +     cutoffPolicy = cutPolicy
423 +   end subroutine setDefaultCutoffs
424 +
425 +   subroutine setCutoffPolicy(cutPolicy)
426 +
427 +     integer, intent(in) :: cutPolicy
428 +     cutoffPolicy = cutPolicy
429 +     call createGtypeCutoffMap()
430 +   end subroutine setCutoffPolicy
431 +    
432 +    
433    subroutine setSimVariables()
434      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
370    SIM_uses_LennardJones = SimUsesLennardJones()
371    SIM_uses_Electrostatics = SimUsesElectrostatics()
372    SIM_uses_Charges = SimUsesCharges()
373    SIM_uses_Dipoles = SimUsesDipoles()
374    SIM_uses_Sticky = SimUsesSticky()
375    SIM_uses_StickyPower = SimUsesStickyPower()
376    SIM_uses_GayBerne = SimUsesGayBerne()
435      SIM_uses_EAM = SimUsesEAM()
378    SIM_uses_Shapes = SimUsesShapes()
379    SIM_uses_FLARB = SimUsesFLARB()
380    SIM_uses_RF = SimUsesRF()
436      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
437      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
438      SIM_uses_PBC = SimUsesPBC()
# Line 394 | Line 449 | contains
449  
450      error = 0
451  
452 <    if (.not. haveInteractionMap) then
398 <      
452 >    if (.not. haveInteractionHash) then      
453         myStatus = 0      
454 <       call createInteractionMap(myStatus)
401 <      
454 >       call createInteractionHash(myStatus)      
455         if (myStatus .ne. 0) then
456 <          write(default_error, *) 'createInteractionMap failed in doForces!'
456 >          write(default_error, *) 'createInteractionHash failed in doForces!'
457            error = -1
458            return
459         endif
460      endif
461  
462 +    if (.not. haveGtypeCutoffMap) then        
463 +       myStatus = 0      
464 +       call createGtypeCutoffMap(myStatus)      
465 +       if (myStatus .ne. 0) then
466 +          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
467 +          error = -1
468 +          return
469 +       endif
470 +    endif
471 +
472      if (.not. haveSIMvariables) then
473         call setSimVariables()
474      endif
475  
476 <    if (.not. haveRlist) then
477 <       write(default_error, *) 'rList has not been set in doForces!'
478 <       error = -1
479 <       return
480 <    endif
476 >  !  if (.not. haveRlist) then
477 >  !     write(default_error, *) 'rList has not been set in doForces!'
478 >  !     error = -1
479 >  !     return
480 >  !  endif
481  
482      if (.not. haveNeighborList) then
483         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 439 | Line 502 | contains
502    end subroutine doReadyCheck
503  
504  
505 <  subroutine init_FF(use_RF_c, thisStat)
505 >  subroutine init_FF(thisESM, thisStat)
506  
507 <    logical, intent(in) :: use_RF_c
445 <
507 >    integer, intent(in) :: thisESM
508      integer, intent(out) :: thisStat  
509      integer :: my_status, nMatches
510      integer, pointer :: MatchList(:) => null()
# Line 451 | Line 513 | contains
513      !! assume things are copacetic, unless they aren't
514      thisStat = 0
515  
516 <    !! Fortran's version of a cast:
455 <    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 461 | Line 522 | contains
522      !! interactions are used by the force field.    
523  
524      FF_uses_DirectionalAtoms = .false.
464    FF_uses_LennardJones = .false.
465    FF_uses_Electrostatics = .false.
466    FF_uses_Charges = .false.    
525      FF_uses_Dipoles = .false.
468    FF_uses_Sticky = .false.
469    FF_uses_StickyPower = .false.
526      FF_uses_GayBerne = .false.
527      FF_uses_EAM = .false.
472    FF_uses_Shapes = .false.
473    FF_uses_FLARB = .false.
528  
529      call getMatchingElementList(atypes, "is_Directional", .true., &
530           nMatches, MatchList)
531      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
478
479    call getMatchingElementList(atypes, "is_LennardJones", .true., &
480         nMatches, MatchList)
481    if (nMatches .gt. 0) FF_uses_LennardJones = .true.
482
483    call getMatchingElementList(atypes, "is_Electrostatic", .true., &
484         nMatches, MatchList)
485    if (nMatches .gt. 0) then
486       FF_uses_Electrostatics = .true.
487    endif
488
489    call getMatchingElementList(atypes, "is_Charge", .true., &
490         nMatches, MatchList)
491    if (nMatches .gt. 0) then
492       FF_uses_Charges = .true.  
493       FF_uses_Electrostatics = .true.
494    endif
532  
533      call getMatchingElementList(atypes, "is_Dipole", .true., &
534           nMatches, MatchList)
535 <    if (nMatches .gt. 0) then
499 <       FF_uses_Dipoles = .true.
500 <       FF_uses_Electrostatics = .true.
501 <       FF_uses_DirectionalAtoms = .true.
502 <    endif
503 <
504 <    call getMatchingElementList(atypes, "is_Quadrupole", .true., &
505 <         nMatches, MatchList)
506 <    if (nMatches .gt. 0) then
507 <       FF_uses_Quadrupoles = .true.
508 <       FF_uses_Electrostatics = .true.
509 <       FF_uses_DirectionalAtoms = .true.
510 <    endif
511 <
512 <    call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
513 <         MatchList)
514 <    if (nMatches .gt. 0) then
515 <       FF_uses_Sticky = .true.
516 <       FF_uses_DirectionalAtoms = .true.
517 <    endif
518 <
519 <    call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
520 <         MatchList)
521 <    if (nMatches .gt. 0) then
522 <       FF_uses_StickyPower = .true.
523 <       FF_uses_DirectionalAtoms = .true.
524 <    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
529 <       FF_uses_GayBerne = .true.
530 <       FF_uses_DirectionalAtoms = .true.
531 <    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  
536    call getMatchingElementList(atypes, "is_Shape", .true., &
537         nMatches, MatchList)
538    if (nMatches .gt. 0) then
539       FF_uses_Shapes = .true.
540       FF_uses_DirectionalAtoms = .true.
541    endif
544  
543    call getMatchingElementList(atypes, "is_FLARB", .true., &
544         nMatches, MatchList)
545    if (nMatches .gt. 0) FF_uses_FLARB = .true.
546
547    !! 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 == REACTION_FIELD) then
551            dielect = getDielect()
552            call initialize_rf(dielect)
553         endif
554      else
555 <       if (FF_uses_RF) then          
555 >       if (electrostaticSummationMethod == REACTION_FIELD) then
556            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
557            thisStat = -1
558            haveSaneForceField = .false.
559            return
560         endif
561      endif
565
566    !sticky module does not contain check_sticky_FF anymore
567    !if (FF_uses_sticky) then
568    !   call check_sticky_FF(my_status)
569    !   if (my_status /= 0) then
570    !      thisStat = -1
571    !      haveSaneForceField = .false.
572    !      return
573    !   end if
574    !endif
562  
563      if (FF_uses_EAM) then
564         call init_EAM_FF(my_status)
# Line 592 | Line 579 | contains
579         endif
580      endif
581  
595    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
596    endif
597
582      if (.not. haveNeighborList) then
583         !! Create neighbor lists
584         call expandNeighborList(nLocal, my_status)
# Line 658 | 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 749 | Line 733 | contains
733         iend = nGroups - 1
734   #endif
735         outer: do i = istart, iend
752
753 #ifdef IS_MPI
754             me_i = atid_row(i)
755 #else
756             me_i = atid(i)
757 #endif
736  
737            if (update_nlist) point(i) = nlist + 1
738  
# Line 792 | 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 992 | 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 == REACTION_FIELD) then
974  
975   #ifdef IS_MPI
976            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 1010 | Line 988 | contains
988   #else
989               me_i = atid(i)
990   #endif
991 <             iMap = InteractionHash(me_i,me_j)
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 1076 | Line 1054 | contains
1054      real ( kind = dp ), intent(inout) :: rijsq
1055      real ( kind = dp )                :: r
1056      real ( kind = dp ), intent(inout) :: d(3)
1079    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 1093 | 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 == REACTION_FIELD) then
1084  
1085            ! CHECK ME (RF needs to know about all electrostatic types)
1086            call accumulate_rf(i, j, r, eFrame, sw)
# Line 1112 | 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 1164 | 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 1174 | 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 1373 | Line 1352 | contains
1352  
1353    function FF_UsesDirectionalAtoms() result(doesit)
1354      logical :: doesit
1355 <    doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1377 <         FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1378 <         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 1385 | Line 1362 | contains
1362  
1363    function FF_RequiresPostpairCalc() result(doesit)
1364      logical :: doesit
1365 <    doesit = FF_uses_RF
1365 >    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1366    end function FF_RequiresPostpairCalc
1367  
1368   #ifdef PROFILE

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