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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC vs.
Revision 2273 by gezelter, Thu Aug 11 21:04:03 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 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $
49  
50  
51   module doForces
# 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  
89    logical, save :: FF_uses_DirectionalAtoms
88 –  logical, save :: FF_uses_LennardJones
89 –  logical, save :: FF_uses_Electrostatics
90 –  logical, save :: FF_uses_Charges
90    logical, save :: FF_uses_Dipoles
92 –  logical, save :: FF_uses_Quadrupoles
93 –  logical, save :: FF_uses_Sticky
94 –  logical, save :: FF_uses_StickyPower
91    logical, save :: FF_uses_GayBerne
92    logical, save :: FF_uses_EAM
97 –  logical, save :: FF_uses_Shapes
98 –  logical, save :: FF_uses_FLARB
93    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
97    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  
119 –  !!!GO AWAY---------
120 –  !!!!!real(kind=dp), save :: rlist, rlistsq
121 –
102    public :: init_FF
103 +  public :: setDefaultCutoffs
104    public :: do_force_loop
105 < !  public :: setRlistDF
106 <  !public :: addInteraction
126 <  !public :: setInteractionHash
127 <  !public :: getInteractionHash
128 <  public :: createInteractionMap
129 <  public :: createRcuts
105 >  public :: createInteractionHash
106 >  public :: createGtypeCutoffMap
107  
108   #ifdef PROFILE
109    public :: getforcetime
# Line 134 | Line 111 | module doForces
111    real :: forceTimeInitial, forceTimeFinal
112    integer :: nLoops
113   #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
114    
115 <  type(Interaction), dimension(:,:),allocatable :: InteractionMap
116 <  
115 >  !! Variables for cutoff mapping and interaction mapping
116 >  ! Bit hash to determine pair-pair interactions.
117 >  integer, dimension(:,:), allocatable :: InteractionHash
118 >  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
119 >  real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
120 >  integer, dimension(:), allocatable :: groupToGtype
121 >  real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
122 >  type ::gtypeCutoffs
123 >     real(kind=dp) :: rcut
124 >     real(kind=dp) :: rcutsq
125 >     real(kind=dp) :: rlistsq
126 >  end type gtypeCutoffs
127 >  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
128  
129 +  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
130 +  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131    
132   contains
133  
134 <
152 <  subroutine createInteractionMap(status)
134 >  subroutine createInteractionHash(status)
135      integer :: nAtypes
136      integer, intent(out) :: status
137      integer :: i
138      integer :: j
139 <    integer :: ihash
158 <    real(kind=dp) :: myRcut
139 >    integer :: iHash
140      !! Test Types
141      logical :: i_is_LJ
142      logical :: i_is_Elect
# Line 175 | Line 156 | contains
156      status = 0  
157  
158      if (.not. associated(atypes)) then
159 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
159 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
160         status = -1
161         return
162      endif
# Line 187 | Line 168 | contains
168         return
169      end if
170  
171 <    if (.not. allocated(InteractionMap)) then
172 <       allocate(InteractionMap(nAtypes,nAtypes))
171 >    if (.not. allocated(InteractionHash)) then
172 >       allocate(InteractionHash(nAtypes,nAtypes))
173      endif
174 +
175 +    if (.not. allocated(atypeMaxCutoff)) then
176 +       allocate(atypeMaxCutoff(nAtypes))
177 +    endif
178          
179      do i = 1, nAtypes
180         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 242 | Line 227 | contains
227            if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
228  
229  
230 <          InteractionMap(i,j)%InteractionHash = iHash
231 <          InteractionMap(j,i)%InteractionHash = iHash
230 >          InteractionHash(i,j) = iHash
231 >          InteractionHash(j,i) = iHash
232  
233         end do
234  
235      end do
236  
237 <    haveInteractionMap = .true.
238 <  end subroutine createInteractionMap
237 >    haveInteractionHash = .true.
238 >  end subroutine createInteractionHash
239  
240 <  ! 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)
261 <
262 <    real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
263 <    integer :: iMap
264 <    integer :: map_i,map_j
265 <    real(kind=dp) :: thisRCut = 0.0_dp
266 <    real(kind=dp) :: actualCutoff = 0.0_dp
267 <    integer, intent(out) :: stat
268 <    integer :: nAtypes
269 <    integer :: myStatus
240 >  subroutine createGtypeCutoffMap()
241  
242 <    stat = 0
243 <    if (.not. haveInteractionMap) then
242 >    logical :: i_is_LJ
243 >    logical :: i_is_Elect
244 >    logical :: i_is_Sticky
245 >    logical :: i_is_StickyP
246 >    logical :: i_is_GB
247 >    logical :: i_is_EAM
248 >    logical :: i_is_Shape
249  
250 <       call createInteractionMap(myStatus)
250 >    integer :: myStatus, nAtypes
251  
252 +    stat = 0
253 +    if (.not. haveInteractionHash) then
254 +       call createInteractionHash(myStatus)      
255         if (myStatus .ne. 0) then
256 <          write(default_error, *) 'createInteractionMap failed in doForces!'
256 >          write(default_error, *) 'createInteractionHash failed in doForces!'
257            stat = -1
258            return
259         endif
260      endif
261  
262      nAtypes = getSize(atypes)
284 –    !! If we pass a default rcut, set all atypes to that cutoff distance
285 –    if(present(defaultRList)) then
286 –       InteractionMap(:,:)%rCut = defaultRCut
287 –       InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
288 –       InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
289 –       haveRlist = .true.
290 –       return
291 –    end if
263  
264 <    do map_i = 1,nAtypes
265 <       do map_j = map_i,nAtypes
266 <          iMap = InteractionMap(map_i, map_j)%InteractionHash
267 <          
268 <          if ( iand(iMap, LJ_PAIR).ne.0 ) then
269 <             ! thisRCut = getLJCutOff(map_i,map_j)
270 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
271 <          endif
272 <          
273 <          if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
274 <             ! thisRCut = getElectrostaticCutOff(map_i,map_j)
275 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
276 <          endif
277 <          
278 <          if ( iand(iMap, STICKY_PAIR).ne.0 ) then
279 <             ! thisRCut = getStickyCutOff(map_i,map_j)
309 <              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
344 <
345 <           InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
346 <           InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
347 <           InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
348 <        end do
349 <     end do
350 <     ! now the groups
264 >    do i = 1, nAtypes
265 >       call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
266 >       call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
267 >       call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
268 >       call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
269 >       call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
270 >       call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
271 >       call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
272 >      
273 >       if (i_is_LJ) then
274 >          thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER
275 >          if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
276 >       endif
277 >       if (i_is_Elect) then
278 >          thisCut =
279 >    
280  
281  
282  
283 <     haveRlist = .true.
284 <  end subroutine createRcuts
283 >     haveGtypeCutoffMap = .true.
284 >   end subroutine createGtypeCutoffMap
285 >
286 >   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
287 >     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
288 >     integer, intent(in) :: cutPolicy
289  
290 +     defaultRcut = defRcut
291 +     defaultRsw = defRsw
292 +     defaultRlist = defRlist
293 +     cutoffPolicy = cutPolicy
294 +   end subroutine setDefaultCutoffs
295  
296 < !!! 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
296 >   subroutine setCutoffPolicy(cutPolicy)
297  
298 +     integer, intent(in) :: cutPolicy
299 +     cutoffPolicy = cutPolicy
300 +     call createGtypeCutoffMap()
301  
302 +   end subroutine setDefaultCutoffs
303 +    
304 +    
305    subroutine setSimVariables()
306      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()
307      SIM_uses_EAM = SimUsesEAM()
381 –    SIM_uses_Shapes = SimUsesShapes()
382 –    SIM_uses_FLARB = SimUsesFLARB()
308      SIM_uses_RF = SimUsesRF()
309      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
310      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
# Line 397 | Line 322 | contains
322  
323      error = 0
324  
325 <    if (.not. haveInteractionMap) then
401 <      
325 >    if (.not. haveInteractionHash) then      
326         myStatus = 0      
327 <       call createInteractionMap(myStatus)
404 <      
327 >       call createInteractionHash(myStatus)      
328         if (myStatus .ne. 0) then
329 <          write(default_error, *) 'createInteractionMap failed in doForces!'
329 >          write(default_error, *) 'createInteractionHash failed in doForces!'
330            error = -1
331            return
332         endif
333      endif
334  
335 +    if (.not. haveGtypeCutoffMap) then        
336 +       myStatus = 0      
337 +       call createGtypeCutoffMap(myStatus)      
338 +       if (myStatus .ne. 0) then
339 +          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
340 +          error = -1
341 +          return
342 +       endif
343 +    endif
344 +
345      if (.not. haveSIMvariables) then
346         call setSimVariables()
347      endif
# Line 464 | Line 397 | contains
397      !! interactions are used by the force field.    
398  
399      FF_uses_DirectionalAtoms = .false.
467 –    FF_uses_LennardJones = .false.
468 –    FF_uses_Electrostatics = .false.
469 –    FF_uses_Charges = .false.    
400      FF_uses_Dipoles = .false.
471 –    FF_uses_Sticky = .false.
472 –    FF_uses_StickyPower = .false.
401      FF_uses_GayBerne = .false.
402      FF_uses_EAM = .false.
475 –    FF_uses_Shapes = .false.
476 –    FF_uses_FLARB = .false.
403  
404      call getMatchingElementList(atypes, "is_Directional", .true., &
405           nMatches, MatchList)
406      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
407  
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 –
408      call getMatchingElementList(atypes, "is_Dipole", .true., &
409           nMatches, MatchList)
410 <    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
410 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
411      
412      call getMatchingElementList(atypes, "is_GayBerne", .true., &
413           nMatches, MatchList)
414 <    if (nMatches .gt. 0) then
532 <       FF_uses_GayBerne = .true.
533 <       FF_uses_DirectionalAtoms = .true.
534 <    endif
414 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
415  
416      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
417      if (nMatches .gt. 0) FF_uses_EAM = .true.
418  
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
419  
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)
420      haveSaneForceField = .true.
421  
422      !! check to make sure the FF_uses_RF setting makes sense
423  
424 <    if (FF_uses_dipoles) then
424 >    if (FF_uses_Dipoles) then
425         if (FF_uses_RF) then
426            dielect = getDielect()
427            call initialize_rf(dielect)
# Line 566 | Line 435 | contains
435         endif
436      endif
437  
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 –
438      if (FF_uses_EAM) then
439         call init_EAM_FF(my_status)
440         if (my_status /= 0) then
# Line 595 | Line 454 | contains
454         endif
455      endif
456  
598 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599 –    endif
600 –
457      if (.not. haveNeighborList) then
458         !! Create neighbor lists
459         call expandNeighborList(nLocal, my_status)
# Line 661 | Line 517 | contains
517      integer :: localError
518      integer :: propPack_i, propPack_j
519      integer :: loopStart, loopEnd, loop
520 <    integer :: iMap
520 >    integer :: iHash
521      real(kind=dp) :: listSkin = 1.0  
522  
523      !! initialize local variables  
# Line 795 | Line 651 | contains
651                    q_group(:,j), d_grp, rgrpsq)
652   #endif
653  
654 <             if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
654 >             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
655                  if (update_nlist) then
656                     nlist = nlist + 1
657  
# Line 1013 | Line 869 | contains
869   #else
870               me_i = atid(i)
871   #endif
872 <             iMap = InteractionMap(me_i, me_j)%InteractionHash
872 >             iHash = InteractionHash(me_i,me_j)
873              
874 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
874 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
875  
876                  mu_i = getDipoleMoment(me_i)
877  
# Line 1082 | Line 938 | contains
938      real ( kind = dp ) :: ebalance
939      integer :: me_i, me_j
940  
941 <    integer :: iMap
941 >    integer :: iHash
942  
943      r = sqrt(rijsq)
944      vpair = 0.0d0
# Line 1096 | Line 952 | contains
952      me_j = atid(j)
953   #endif
954  
955 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
955 >    iHash = InteractionHash(me_i, me_j)
956  
957 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
957 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
958         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
959      endif
960  
961 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
961 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
962         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
963              pot, eFrame, f, t, do_pot)
964  
# Line 1115 | Line 971 | contains
971  
972      endif
973  
974 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
974 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
975         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976              pot, A, f, t, do_pot)
977      endif
978  
979 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
979 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
980         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981              pot, A, f, t, do_pot)
982      endif
983  
984 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
984 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
985         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
986              pot, A, f, t, do_pot)
987      endif
988      
989 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
989 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
990   !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
991   !           pot, A, f, t, do_pot)
992      endif
993  
994 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
994 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
995         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
996              do_pot)
997      endif
998  
999 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
999 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1000         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1001              pot, A, f, t, do_pot)
1002      endif
1003  
1004 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
1004 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1005         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1006              pot, A, f, t, do_pot)
1007      endif
# Line 1167 | Line 1023 | contains
1023      real ( kind = dp )                :: r, rc
1024      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1025  
1026 <    integer :: me_i, me_j, iMap
1026 >    integer :: me_i, me_j, iHash
1027  
1028   #ifdef IS_MPI  
1029      me_i = atid_row(i)
# Line 1177 | Line 1033 | contains
1033      me_j = atid(j)  
1034   #endif
1035  
1036 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1036 >    iHash = InteractionHash(me_i, me_j)
1037  
1038 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1038 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1039              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1040      endif
1041      
# Line 1376 | Line 1232 | contains
1232  
1233    function FF_UsesDirectionalAtoms() result(doesit)
1234      logical :: doesit
1235 <    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
1235 >    doesit = FF_uses_DirectionalAtoms
1236    end function FF_UsesDirectionalAtoms
1237  
1238    function FF_RequiresPrepairCalc() result(doesit)

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