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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2261 by gezelter, Tue Jun 28 13:58:45 2005 UTC vs.
Revision 2277 by chrisfen, Fri Aug 26 21:30:41 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $
48 > !! @version $Id: doForces.F90,v 1.32 2005-08-26 21:30:30 chrisfen Exp $, $Date: 2005-08-26 21:30:30 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $
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 :: haveInteractionHash = .false.
87 +  logical, save :: haveGtypeCutoffMap = .false.
88  
89    logical, save :: FF_uses_DirectionalAtoms
87 –  logical, save :: FF_uses_LennardJones
88 –  logical, save :: FF_uses_Electrostatics
89 –  logical, save :: FF_uses_Charges
90    logical, save :: FF_uses_Dipoles
91 –  logical, save :: FF_uses_Quadrupoles
92 –  logical, save :: FF_uses_Sticky
93 –  logical, save :: FF_uses_StickyPower
91    logical, save :: FF_uses_GayBerne
92    logical, save :: FF_uses_EAM
96 –  logical, save :: FF_uses_Shapes
97 –  logical, save :: FF_uses_FLARB
93    logical, save :: FF_uses_RF
94  
95    logical, save :: SIM_uses_DirectionalAtoms
101 –  logical, save :: SIM_uses_LennardJones
102 –  logical, save :: SIM_uses_Electrostatics
103 –  logical, save :: SIM_uses_Charges
104 –  logical, save :: SIM_uses_Dipoles
105 –  logical, save :: SIM_uses_Quadrupoles
106 –  logical, save :: SIM_uses_Sticky
107 –  logical, save :: SIM_uses_StickyPower
108 –  logical, save :: SIM_uses_GayBerne
96    logical, save :: SIM_uses_EAM
110 –  logical, save :: SIM_uses_Shapes
111 –  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
116 –  logical, save :: SIM_uses_molecular_cutoffs
101  
118 –  !!!GO AWAY---------
119 –  !!!!!real(kind=dp), save :: rlist, rlistsq
120 –
102    public :: init_FF
103 +  public :: setDefaultCutoffs
104    public :: do_force_loop
105 < !  public :: setRlistDF
105 >  public :: createInteractionHash
106 >  public :: createGtypeCutoffMap
107 >  public :: getStickyCut
108 >  public :: getStickyPowerCut
109 >  public :: getGayBerneCut
110 >  public :: getEAMCut
111 >  public :: getShapeCut
112  
113   #ifdef PROFILE
114    public :: getforcetime
# Line 128 | Line 116 | module doForces
116    real :: forceTimeInitial, forceTimeFinal
117    integer :: nLoops
118   #endif
119 +  
120 +  !! Variables for cutoff mapping and interaction mapping
121 +  ! Bit hash to determine pair-pair interactions.
122 +  integer, dimension(:,:), allocatable :: InteractionHash
123 +  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
124 +  real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
125 +  integer, dimension(:), allocatable :: groupToGtype
126 +  real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
127 +  type ::gtypeCutoffs
128 +     real(kind=dp) :: rcut
129 +     real(kind=dp) :: rcutsq
130 +     real(kind=dp) :: rlistsq
131 +  end type gtypeCutoffs
132 +  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
133  
134 <  type, public :: Interaction
135 <     integer :: InteractionHash
134 <     real(kind=dp) :: rCut
135 <  end type Interaction
134 >  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
135 >  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
136    
137 –  type(Interaction), dimension(:,:),allocatable :: InteractionMap
138 –  
139 –  !public :: addInteraction
140 –  !public :: setInteractionHash
141 –  !public :: getInteractionHash
142 –  public :: createInteractionMap
143 –  
137   contains
138  
139 <
147 <  subroutine createInteractionMap(status)
139 >  subroutine createInteractionHash(status)
140      integer :: nAtypes
141 <    integer :: status
141 >    integer, intent(out) :: status
142      integer :: i
143      integer :: j
144 <    integer :: ihash
145 <    real(kind=dp) :: myRcut
154 < ! Test Types
144 >    integer :: iHash
145 >    !! Test Types
146      logical :: i_is_LJ
147      logical :: i_is_Elect
148      logical :: i_is_Sticky
# Line 166 | Line 157 | contains
157      logical :: j_is_GB
158      logical :: j_is_EAM
159      logical :: j_is_Shape
160 <    
161 <    
160 >    real(kind=dp) :: myRcut
161 >
162 >    status = 0  
163 >
164      if (.not. associated(atypes)) then
165 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
165 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
166         status = -1
167         return
168      endif
# Line 181 | Line 174 | contains
174         return
175      end if
176  
177 <    if (.not. allocated(InteractionMap)) then
178 <       allocate(InteractionMap(nAtypes,nAtypes))
177 >    if (.not. allocated(InteractionHash)) then
178 >       allocate(InteractionHash(nAtypes,nAtypes))
179      endif
180 +
181 +    if (.not. allocated(atypeMaxCutoff)) then
182 +       allocate(atypeMaxCutoff(nAtypes))
183 +    endif
184          
185      do i = 1, nAtypes
186         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 236 | Line 233 | contains
233            if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
234  
235  
236 <          InteractionMap(i,j)%InteractionHash = iHash
237 <          InteractionMap(j,i)%InteractionHash = iHash
236 >          InteractionHash(i,j) = iHash
237 >          InteractionHash(j,i) = iHash
238  
239         end do
240  
241      end do
242 <  end subroutine createInteractionMap
242 >
243 >    haveInteractionHash = .true.
244 >  end subroutine createInteractionHash
245 >
246 >  subroutine createGtypeCutoffMap(stat)
247  
248 +    integer, intent(out), optional :: stat
249 +    logical :: i_is_LJ
250 +    logical :: i_is_Elect
251 +    logical :: i_is_Sticky
252 +    logical :: i_is_StickyP
253 +    logical :: i_is_GB
254 +    logical :: i_is_EAM
255 +    logical :: i_is_Shape
256  
257 +    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
258 +    integer :: n_in_i
259 +    real(kind=dp):: thisSigma, bigSigma, thisRcut
260 +    real(kind=dp) :: biggestAtypeCutoff
261  
262 < !!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
263 < !!$  subroutine setRlistDF( this_rlist )
264 < !!$
265 < !!$   real(kind=dp) :: this_rlist
266 < !!$
267 < !!$    rlist = this_rlist
268 < !!$    rlistsq = rlist * rlist
269 < !!$
270 < !!$    haveRlist = .true.
258 < !!$
259 < !!$  end subroutine setRlistDF
262 >    stat = 0
263 >    if (.not. haveInteractionHash) then
264 >       call createInteractionHash(myStatus)      
265 >       if (myStatus .ne. 0) then
266 >          write(default_error, *) 'createInteractionHash failed in doForces!'
267 >          stat = -1
268 >          return
269 >       endif
270 >    endif
271  
272 +    nAtypes = getSize(atypes)
273 +    
274 +    do i = 1, nAtypes
275 +       if (SimHasAtype(i)) then          
276 +          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
277 +          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
278 +          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
279 +          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
280 +          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
281 +          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
282 +          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
283 +          
284 +          if (i_is_LJ) then
285 +             thisRcut = getSigma(i) * 2.5_dp
286 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
287 +          endif
288 +          if (i_is_Elect) then
289 +             thisRcut = defaultRcut
290 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
291 +          endif
292 +          if (i_is_Sticky) then
293 +             thisRcut = getStickyCut(i)
294 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295 +          endif
296 +          if (i_is_StickyP) then
297 +             thisRcut = getStickyPowerCut(i)
298 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299 +          endif
300 +          if (i_is_GB) then
301 +             thisRcut = getGayBerneCut(i)
302 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303 +          endif
304 +          if (i_is_EAM) then
305 +             thisRcut = getEAMCut(i)
306 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307 +          endif
308 +          if (i_is_Shape) then
309 +             thisRcut = getShapeCut(i)
310 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311 +          endif
312 +          
313 +          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
314 +             biggestAtypeCutoff = atypeMaxCutoff(i)
315 +          endif
316 +       endif
317 +    enddo
318  
319 +    istart = 1
320 + #ifdef IS_MPI
321 +    iend = nGroupsInRow
322 + #else
323 +    iend = nGroups
324 + #endif
325 +    outer: do i = istart, iend
326 +      
327 +       n_in_i = groupStartRow(i+1) - groupStartRow(i)
328 +      
329 + #ifdef IS_MPI
330 +       jstart = 1
331 +       jend = nGroupsInCol
332 + #else
333 +       jstart = i+1
334 +       jend = nGroups
335 + #endif
336 +      
337 +      
338 +      
339 +      
340 +      
341 +      
342 +    enddo outer        
343 +    
344 +     haveGtypeCutoffMap = .true.
345 +   end subroutine createGtypeCutoffMap
346 +
347 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
348 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
349 +     integer, intent(in) :: cutPolicy
350 +
351 +     defaultRcut = defRcut
352 +     defaultRsw = defRsw
353 +     defaultRlist = defRlist
354 +     cutoffPolicy = cutPolicy
355 +   end subroutine setDefaultCutoffs
356 +
357 +   subroutine setCutoffPolicy(cutPolicy)
358 +
359 +     integer, intent(in) :: cutPolicy
360 +     cutoffPolicy = cutPolicy
361 +     call createGtypeCutoffMap()
362 +
363 +   end subroutine setCutoffPolicy
364 +    
365 +    
366    subroutine setSimVariables()
367      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
264 –    SIM_uses_LennardJones = SimUsesLennardJones()
265 –    SIM_uses_Electrostatics = SimUsesElectrostatics()
266 –    SIM_uses_Charges = SimUsesCharges()
267 –    SIM_uses_Dipoles = SimUsesDipoles()
268 –    SIM_uses_Sticky = SimUsesSticky()
269 –    SIM_uses_StickyPower = SimUsesStickyPower()
270 –    SIM_uses_GayBerne = SimUsesGayBerne()
368      SIM_uses_EAM = SimUsesEAM()
272 –    SIM_uses_Shapes = SimUsesShapes()
273 –    SIM_uses_FLARB = SimUsesFLARB()
369      SIM_uses_RF = SimUsesRF()
370      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
371      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
# Line 288 | Line 383 | contains
383  
384      error = 0
385  
386 <    if (.not. haveInteractionMap) then
386 >    if (.not. haveInteractionHash) then      
387 >       myStatus = 0      
388 >       call createInteractionHash(myStatus)      
389 >       if (myStatus .ne. 0) then
390 >          write(default_error, *) 'createInteractionHash failed in doForces!'
391 >          error = -1
392 >          return
393 >       endif
394 >    endif
395  
396 <       myStatus = 0
397 <
398 <       call createInteractionMap(myStatus)
296 <
396 >    if (.not. haveGtypeCutoffMap) then        
397 >       myStatus = 0      
398 >       call createGtypeCutoffMap(myStatus)      
399         if (myStatus .ne. 0) then
400 <          write(default_error, *) 'createInteractionMap failed in doForces!'
400 >          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
401            error = -1
402            return
403         endif
# Line 356 | Line 458 | contains
458      !! interactions are used by the force field.    
459  
460      FF_uses_DirectionalAtoms = .false.
359 –    FF_uses_LennardJones = .false.
360 –    FF_uses_Electrostatics = .false.
361 –    FF_uses_Charges = .false.    
461      FF_uses_Dipoles = .false.
363 –    FF_uses_Sticky = .false.
364 –    FF_uses_StickyPower = .false.
462      FF_uses_GayBerne = .false.
463      FF_uses_EAM = .false.
367 –    FF_uses_Shapes = .false.
368 –    FF_uses_FLARB = .false.
464  
465      call getMatchingElementList(atypes, "is_Directional", .true., &
466           nMatches, MatchList)
467      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
468  
374 –    call getMatchingElementList(atypes, "is_LennardJones", .true., &
375 –         nMatches, MatchList)
376 –    if (nMatches .gt. 0) FF_uses_LennardJones = .true.
377 –
378 –    call getMatchingElementList(atypes, "is_Electrostatic", .true., &
379 –         nMatches, MatchList)
380 –    if (nMatches .gt. 0) then
381 –       FF_uses_Electrostatics = .true.
382 –    endif
383 –
384 –    call getMatchingElementList(atypes, "is_Charge", .true., &
385 –         nMatches, MatchList)
386 –    if (nMatches .gt. 0) then
387 –       FF_uses_Charges = .true.  
388 –       FF_uses_Electrostatics = .true.
389 –    endif
390 –
469      call getMatchingElementList(atypes, "is_Dipole", .true., &
470           nMatches, MatchList)
471 <    if (nMatches .gt. 0) then
394 <       FF_uses_Dipoles = .true.
395 <       FF_uses_Electrostatics = .true.
396 <       FF_uses_DirectionalAtoms = .true.
397 <    endif
398 <
399 <    call getMatchingElementList(atypes, "is_Quadrupole", .true., &
400 <         nMatches, MatchList)
401 <    if (nMatches .gt. 0) then
402 <       FF_uses_Quadrupoles = .true.
403 <       FF_uses_Electrostatics = .true.
404 <       FF_uses_DirectionalAtoms = .true.
405 <    endif
406 <
407 <    call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
408 <         MatchList)
409 <    if (nMatches .gt. 0) then
410 <       FF_uses_Sticky = .true.
411 <       FF_uses_DirectionalAtoms = .true.
412 <    endif
413 <
414 <    call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
415 <         MatchList)
416 <    if (nMatches .gt. 0) then
417 <       FF_uses_StickyPower = .true.
418 <       FF_uses_DirectionalAtoms = .true.
419 <    endif
471 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
472      
473      call getMatchingElementList(atypes, "is_GayBerne", .true., &
474           nMatches, MatchList)
475 <    if (nMatches .gt. 0) then
424 <       FF_uses_GayBerne = .true.
425 <       FF_uses_DirectionalAtoms = .true.
426 <    endif
475 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
476  
477      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
478      if (nMatches .gt. 0) FF_uses_EAM = .true.
479  
431 –    call getMatchingElementList(atypes, "is_Shape", .true., &
432 –         nMatches, MatchList)
433 –    if (nMatches .gt. 0) then
434 –       FF_uses_Shapes = .true.
435 –       FF_uses_DirectionalAtoms = .true.
436 –    endif
480  
438 –    call getMatchingElementList(atypes, "is_FLARB", .true., &
439 –         nMatches, MatchList)
440 –    if (nMatches .gt. 0) FF_uses_FLARB = .true.
441 –
442 –    !! Assume sanity (for the sake of argument)
481      haveSaneForceField = .true.
482  
483      !! check to make sure the FF_uses_RF setting makes sense
484  
485 <    if (FF_uses_dipoles) then
485 >    if (FF_uses_Dipoles) then
486         if (FF_uses_RF) then
487            dielect = getDielect()
488            call initialize_rf(dielect)
# Line 458 | Line 496 | contains
496         endif
497      endif
498  
461 –    !sticky module does not contain check_sticky_FF anymore
462 –    !if (FF_uses_sticky) then
463 –    !   call check_sticky_FF(my_status)
464 –    !   if (my_status /= 0) then
465 –    !      thisStat = -1
466 –    !      haveSaneForceField = .false.
467 –    !      return
468 –    !   end if
469 –    !endif
470 –
499      if (FF_uses_EAM) then
500         call init_EAM_FF(my_status)
501         if (my_status /= 0) then
# Line 487 | Line 515 | contains
515         endif
516      endif
517  
490 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
491 –    endif
492 –
518      if (.not. haveNeighborList) then
519         !! Create neighbor lists
520         call expandNeighborList(nLocal, my_status)
# Line 553 | Line 578 | contains
578      integer :: localError
579      integer :: propPack_i, propPack_j
580      integer :: loopStart, loopEnd, loop
581 <
581 >    integer :: iHash
582      real(kind=dp) :: listSkin = 1.0  
583  
584      !! initialize local variables  
# Line 672 | Line 697 | contains
697               endif
698  
699   #ifdef IS_MPI
700 +             me_j = atid_col(j)
701               call get_interatomic_vector(q_group_Row(:,i), &
702                    q_group_Col(:,j), d_grp, rgrpsq)
703   #else
704 +             me_j = atid(j)
705               call get_interatomic_vector(q_group(:,i), &
706                    q_group(:,j), d_grp, rgrpsq)
707   #endif
708  
709 <             if (rgrpsq < rlistsq) then
709 >             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
710                  if (update_nlist) then
711                     nlist = nlist + 1
712  
# Line 897 | Line 924 | contains
924   #else
925               me_i = atid(i)
926   #endif
927 <             iMap = InteractionMap(me_i, me_j)%InteractionHash
927 >             iHash = InteractionHash(me_i,me_j)
928              
929 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
929 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
930  
931                  mu_i = getDipoleMoment(me_i)
932  
# Line 966 | Line 993 | contains
993      real ( kind = dp ) :: ebalance
994      integer :: me_i, me_j
995  
996 <    integer :: iMap
996 >    integer :: iHash
997  
998      r = sqrt(rijsq)
999      vpair = 0.0d0
# Line 980 | Line 1007 | contains
1007      me_j = atid(j)
1008   #endif
1009  
1010 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1010 >    iHash = InteractionHash(me_i, me_j)
1011  
1012 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
1012 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1013         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1014      endif
1015  
1016 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1016 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1017         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1018              pot, eFrame, f, t, do_pot)
1019  
# Line 999 | Line 1026 | contains
1026  
1027      endif
1028  
1029 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1029 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1030         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031              pot, A, f, t, do_pot)
1032      endif
1033  
1034 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1034 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1035         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036              pot, A, f, t, do_pot)
1037      endif
1038  
1039 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1039 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1040         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1041              pot, A, f, t, do_pot)
1042      endif
1043      
1044 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1045 <       call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1046 <            pot, A, f, t, do_pot)
1044 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1045 > !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1046 > !           pot, A, f, t, do_pot)
1047      endif
1048  
1049 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1049 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1050         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1051              do_pot)
1052      endif
1053  
1054 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
1054 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1055         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1056              pot, A, f, t, do_pot)
1057      endif
1058  
1059 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
1059 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1060         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1061              pot, A, f, t, do_pot)
1062      endif
# Line 1051 | Line 1078 | contains
1078      real ( kind = dp )                :: r, rc
1079      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1080  
1081 <    integer :: me_i, me_j, iMap
1081 >    integer :: me_i, me_j, iHash
1082  
1083   #ifdef IS_MPI  
1084      me_i = atid_row(i)
# Line 1061 | Line 1088 | contains
1088      me_j = atid(j)  
1089   #endif
1090  
1091 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1091 >    iHash = InteractionHash(me_i, me_j)
1092  
1093 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1093 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1094              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1095      endif
1096      
# Line 1260 | Line 1287 | contains
1287  
1288    function FF_UsesDirectionalAtoms() result(doesit)
1289      logical :: doesit
1290 <    doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1264 <         FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1265 <         FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1290 >    doesit = FF_uses_DirectionalAtoms
1291    end function FF_UsesDirectionalAtoms
1292  
1293    function FF_RequiresPrepairCalc() result(doesit)

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