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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2269 by chuckv, Tue Aug 9 19:40:56 2005 UTC vs.
Revision 2274 by gezelter, Wed Aug 17 15:26:42 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 1.30 2005-08-17 15:26:37 gezelter Exp $, $Date: 2005-08-17 15:26:37 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $
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 –
102    public :: init_FF
103 +  public :: setDefaultCutoffs
104    public :: do_force_loop
105 < !  public :: setRlistDF
106 <  !public :: addInteraction
124 <  !public :: setInteractionHash
125 <  !public :: getInteractionHash
126 <  public :: createInteractionMap
127 <  public :: createGroupCutoffs
105 >  public :: createInteractionHash
106 >  public :: createGtypeCutoffMap
107  
108   #ifdef PROFILE
109    public :: getforcetime
# Line 133 | Line 112 | module doForces
112    integer :: nLoops
113   #endif
114    
115 < !! Variables for cutoff mapping and interaction mapping
116 < ! Bit hash to determine pair-pair interactions.
117 <  integer, dimension(:,:),allocatable :: InteractionHash
118 < !! 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
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 < ! Group to Gtype transformation Map
145 <  integer,dimension(:), allocatable :: groupToGtype
146 < ! Group Type Max Cutoff
120 >  integer, dimension(:), allocatable :: groupToGtype
121    real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
122 < ! GroupType definition
123 <  type ::gtype
124 <     real(kind=dp) :: rcut ! Group Cutoff
125 <     real(kind=dp) :: rcutsq ! Group Cutoff Squared
126 <     real(kind=dp) :: rlistsq ! List cutoff Squared    
127 <  end type gtype
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 <  type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap
129 >  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
130 >  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131    
132   contains
133  
134 <
160 <  subroutine createInteractionMap(status)
134 >  subroutine createInteractionHash(status)
135      integer :: nAtypes
136      integer, intent(out) :: status
137      integer :: i
138      integer :: j
139 <    integer :: ihash
166 <    real(kind=dp) :: myRcut
139 >    integer :: iHash
140      !! Test Types
141      logical :: i_is_LJ
142      logical :: i_is_Elect
# Line 183 | Line 156 | contains
156      status = 0  
157  
158      if (.not. associated(atypes)) then
159 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!")
159 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
160         status = -1
161         return
162      endif
# Line 198 | Line 171 | contains
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 257 | Line 234 | contains
234  
235      end do
236  
237 <    haveInteractionMap = .true.
238 <  end subroutine createInteractionMap
237 >    haveInteractionHash = .true.
238 >  end subroutine createInteractionHash
239  
240 <  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 <  
240 >  subroutine createGtypeCutoffMap()
241  
242 <    real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
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 <    integer :: iMap
251 <    integer :: map_i,map_j
276 <    real(kind=dp) :: thisRCut = 0.0_dp
277 <    real(kind=dp) :: actualCutoff = 0.0_dp
278 <    integer, intent(out) :: stat
279 <    integer :: nAtypes
280 <    integer :: myStatus
281 <
282 <    stat = 0
283 <    if (.not. haveInteractionMap) then
284 <
285 <       call createInteractionMap(myStatus)
250 >    integer :: myStatus, nAtypes
251 >    real(kind=dp):: thisSigma, bigSigma
252  
253 +    stat = 0
254 +    if (.not. haveInteractionHash) then
255 +       call createInteractionHash(myStatus)      
256         if (myStatus .ne. 0) then
257 <          write(default_error, *) 'createInteractionMap failed in doForces!'
257 >          write(default_error, *) 'createInteractionHash failed in doForces!'
258            stat = -1
259            return
260         endif
261      endif
262  
263      nAtypes = getSize(atypes)
264 <    !! If we pass a default rcut, set all atypes to that cutoff distance
265 <    if(present(defaultRList)) then
266 <       InteractionMap(:,:)%rCut = defaultRCut
267 <       InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
268 <       InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
269 <       haveRlist = .true.
270 <       return
271 <    end if
272 <
273 <    do map_i = 1,nAtypes
305 <       do map_j = map_i,nAtypes
306 <          iMap = InteractionMap(map_i, map_j)%InteractionHash
264 >    
265 >    do i = 1, nAtypes
266 >       if (SimHasAtype(i)) then          
267 >          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
268 >          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
269 >          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
270 >          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
271 >          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
272 >          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
273 >          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
274            
275 <          if ( iand(iMap, LJ_PAIR).ne.0 ) then
276 <             ! thisRCut = getLJCutOff(map_i,map_j)
277 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
275 >          if (i_is_LJ) then
276 >             thisRcut = getSigma(i) * 2.5_dp
277 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
278            endif
279 <          
280 <          if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
281 <             ! thisRCut = getElectrostaticCutOff(map_i,map_j)
315 <             if (thisRcut > actualCutoff) actualCutoff = thisRcut
279 >          if (i_is_Elect) then
280 >             thisRcut = defaultRcut
281 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
282            endif
283 +          if (i_is_Sticky) then
284 +             thisRcut = getStickyCut(i)
285 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
286 +          endif
287 +          if (i_is_StickyPower) then
288 +             thisRcut = getStickyPowerCut(i)
289 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
290 +          endif
291 +          if (i_is_GayBerne) then
292 +             thisRcut = getGayBerneCut(i)
293 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294 +          endif
295 +          if (i_is_EAM) then
296 +             thisRcut = getEAMCut(i)
297 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298 +          endif
299 +          if (i_is_Shape) then
300 +             thisRcut = getShapeCut(i)
301 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302 +          endif
303            
304 <          if ( iand(iMap, STICKY_PAIR).ne.0 ) then
305 <             ! thisRCut = getStickyCutOff(map_i,map_j)
306 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
307 <           endif
308 <          
323 <           if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
324 <              ! thisRCut = getStickyPowerCutOff(map_i,map_j)
325 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
326 <           endif
327 <          
328 <           if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
329 <              ! thisRCut = getGayberneCutOff(map_i,map_j)
330 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
331 <           endif
332 <          
333 <           if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
334 < !              thisRCut = getGaybrneLJCutOff(map_i,map_j)
335 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
336 <           endif
337 <          
338 <           if ( iand(iMap, EAM_PAIR).ne.0 ) then      
339 < !              thisRCut = getEAMCutOff(map_i,map_j)
340 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
341 <           endif
342 <          
343 <           if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
344 < !              thisRCut = getShapeCutOff(map_i,map_j)
345 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
346 <           endif
347 <          
348 <           if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
349 < !              thisRCut = getShapeLJCutOff(map_i,map_j)
350 <              if (thisRcut > actualCutoff) actualCutoff = thisRcut
351 <           endif
352 <           InteractionMap(map_i, map_j)%rCut = actualCutoff
353 <           InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
354 <           InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
355 <
356 <           InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
357 <           InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
358 <           InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
359 <        end do
360 <     end do
361 <     ! now the groups
304 >          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
305 >             biggestAtypeCutoff = atypeMaxCutoff(i)
306 >          endif
307 >       endif
308 >    enddo
309  
310 +    istart = 1
311 + #ifdef IS_MPI
312 +    iend = nGroupsInRow
313 + #else
314 +    iend = nGroups
315 + #endif
316 +    outer: do i = istart, iend
317  
318 +       n_in_i = groupStartRow(i+1) - groupStartRow(i)
319  
320 <     haveRlist = .true.
321 <   end subroutine createGroupCutoffs
320 > #ifdef IS_MPI
321 >             jstart = 1
322 >             jend = nGroupsInCol
323 > #else
324 >             jstart = i+1
325 >             jend = nGroups
326 > #endif
327  
328 +
329 +
330 +            
331 +
332 +
333 +
334 +     haveGtypeCutoffMap = .true.
335 +   end subroutine createGtypeCutoffMap
336 +
337 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
338 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
339 +     integer, intent(in) :: cutPolicy
340 +
341 +     defaultRcut = defRcut
342 +     defaultRsw = defRsw
343 +     defaultRlist = defRlist
344 +     cutoffPolicy = cutPolicy
345 +   end subroutine setDefaultCutoffs
346 +
347 +   subroutine setCutoffPolicy(cutPolicy)
348 +
349 +     integer, intent(in) :: cutPolicy
350 +     cutoffPolicy = cutPolicy
351 +     call createGtypeCutoffMap()
352 +
353 +   end subroutine setDefaultCutoffs
354 +    
355 +    
356    subroutine setSimVariables()
357      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()
358      SIM_uses_EAM = SimUsesEAM()
378 –    SIM_uses_Shapes = SimUsesShapes()
379 –    SIM_uses_FLARB = SimUsesFLARB()
359      SIM_uses_RF = SimUsesRF()
360      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
361      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
# Line 394 | Line 373 | contains
373  
374      error = 0
375  
376 <    if (.not. haveInteractionMap) then
398 <      
376 >    if (.not. haveInteractionHash) then      
377         myStatus = 0      
378 <       call createInteractionMap(myStatus)
401 <      
378 >       call createInteractionHash(myStatus)      
379         if (myStatus .ne. 0) then
380 <          write(default_error, *) 'createInteractionMap failed in doForces!'
380 >          write(default_error, *) 'createInteractionHash failed in doForces!'
381            error = -1
382            return
383         endif
384      endif
385  
386 +    if (.not. haveGtypeCutoffMap) then        
387 +       myStatus = 0      
388 +       call createGtypeCutoffMap(myStatus)      
389 +       if (myStatus .ne. 0) then
390 +          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
391 +          error = -1
392 +          return
393 +       endif
394 +    endif
395 +
396      if (.not. haveSIMvariables) then
397         call setSimVariables()
398      endif
# Line 461 | Line 448 | contains
448      !! interactions are used by the force field.    
449  
450      FF_uses_DirectionalAtoms = .false.
464 –    FF_uses_LennardJones = .false.
465 –    FF_uses_Electrostatics = .false.
466 –    FF_uses_Charges = .false.    
451      FF_uses_Dipoles = .false.
468 –    FF_uses_Sticky = .false.
469 –    FF_uses_StickyPower = .false.
452      FF_uses_GayBerne = .false.
453      FF_uses_EAM = .false.
472 –    FF_uses_Shapes = .false.
473 –    FF_uses_FLARB = .false.
454  
455      call getMatchingElementList(atypes, "is_Directional", .true., &
456           nMatches, MatchList)
457      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
458  
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
495 –
459      call getMatchingElementList(atypes, "is_Dipole", .true., &
460           nMatches, MatchList)
461 <    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
461 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
462      
463      call getMatchingElementList(atypes, "is_GayBerne", .true., &
464           nMatches, MatchList)
465 <    if (nMatches .gt. 0) then
529 <       FF_uses_GayBerne = .true.
530 <       FF_uses_DirectionalAtoms = .true.
531 <    endif
465 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
466  
467      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
468      if (nMatches .gt. 0) FF_uses_EAM = .true.
469  
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
470  
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)
471      haveSaneForceField = .true.
472  
473      !! check to make sure the FF_uses_RF setting makes sense
474  
475 <    if (FF_uses_dipoles) then
475 >    if (FF_uses_Dipoles) then
476         if (FF_uses_RF) then
477            dielect = getDielect()
478            call initialize_rf(dielect)
# Line 563 | Line 486 | contains
486         endif
487      endif
488  
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
575 –
489      if (FF_uses_EAM) then
490         call init_EAM_FF(my_status)
491         if (my_status /= 0) then
# Line 590 | Line 503 | contains
503            haveSaneForceField = .false.
504            return
505         endif
593 –    endif
594 –
595 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
506      endif
507  
508      if (.not. haveNeighborList) then
# Line 658 | Line 568 | contains
568      integer :: localError
569      integer :: propPack_i, propPack_j
570      integer :: loopStart, loopEnd, loop
571 <    integer :: iMap
571 >    integer :: iHash
572      real(kind=dp) :: listSkin = 1.0  
573  
574      !! initialize local variables  
# Line 750 | Line 660 | contains
660   #endif
661         outer: do i = istart, iend
662  
753 – #ifdef IS_MPI
754 –             me_i = atid_row(i)
755 – #else
756 –             me_i = atid(i)
757 – #endif
758 –
663            if (update_nlist) point(i) = nlist + 1
664  
665            n_in_i = groupStartRow(i+1) - groupStartRow(i)
# Line 792 | Line 696 | contains
696                    q_group(:,j), d_grp, rgrpsq)
697   #endif
698  
699 <             if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
699 >             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
700                  if (update_nlist) then
701                     nlist = nlist + 1
702  
# Line 1010 | Line 914 | contains
914   #else
915               me_i = atid(i)
916   #endif
917 <             iMap = InteractionHash(me_i,me_j)
917 >             iHash = InteractionHash(me_i,me_j)
918              
919 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
919 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
920  
921                  mu_i = getDipoleMoment(me_i)
922  
# Line 1079 | Line 983 | contains
983      real ( kind = dp ) :: ebalance
984      integer :: me_i, me_j
985  
986 <    integer :: iMap
986 >    integer :: iHash
987  
988      r = sqrt(rijsq)
989      vpair = 0.0d0
# Line 1093 | Line 997 | contains
997      me_j = atid(j)
998   #endif
999  
1000 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1000 >    iHash = InteractionHash(me_i, me_j)
1001  
1002 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
1002 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1003         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1004      endif
1005  
1006 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1006 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1007         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1008              pot, eFrame, f, t, do_pot)
1009  
# Line 1112 | Line 1016 | contains
1016  
1017      endif
1018  
1019 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1019 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1020         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1021              pot, A, f, t, do_pot)
1022      endif
1023  
1024 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1024 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1025         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1026              pot, A, f, t, do_pot)
1027      endif
1028  
1029 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1029 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1030         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031              pot, A, f, t, do_pot)
1032      endif
1033      
1034 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1034 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1035   !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036   !           pot, A, f, t, do_pot)
1037      endif
1038  
1039 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1039 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1040         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1041              do_pot)
1042      endif
1043  
1044 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
1044 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1045         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1046              pot, A, f, t, do_pot)
1047      endif
1048  
1049 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
1049 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1050         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1051              pot, A, f, t, do_pot)
1052      endif
# Line 1164 | Line 1068 | contains
1068      real ( kind = dp )                :: r, rc
1069      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1070  
1071 <    integer :: me_i, me_j, iMap
1071 >    integer :: me_i, me_j, iHash
1072  
1073   #ifdef IS_MPI  
1074      me_i = atid_row(i)
# Line 1174 | Line 1078 | contains
1078      me_j = atid(j)  
1079   #endif
1080  
1081 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1081 >    iHash = InteractionHash(me_i, me_j)
1082  
1083 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1083 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1084              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1085      endif
1086      
# Line 1373 | Line 1277 | contains
1277  
1278    function FF_UsesDirectionalAtoms() result(doesit)
1279      logical :: doesit
1280 <    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
1280 >    doesit = FF_uses_DirectionalAtoms
1281    end function FF_UsesDirectionalAtoms
1282  
1283    function FF_RequiresPrepairCalc() result(doesit)

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