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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2250 by chrisfen, Sun May 29 21:15:52 2005 UTC vs.
Revision 2351 by chuckv, Mon Oct 10 21:34:54 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.19 2005-05-29 21:15:52 chrisfen Exp $, $Date: 2005-05-29 21:15:52 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $
48 > !! @version $Id: doForces.F90,v 1.52 2005-10-10 21:34:54 chuckv Exp $, $Date: 2005-10-10 21:34:54 $, $Name: not supported by cvs2svn $, $Revision: 1.52 $
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  
80 –  logical, save :: haveRlist = .false.
84    logical, save :: haveNeighborList = .false.
85    logical, save :: haveSIMvariables = .false.
83 –  logical, save :: havePropertyMap = .false.
86    logical, save :: haveSaneForceField = .false.
87 +  logical, save :: haveInteractionHash = .false.
88 +  logical, save :: haveGtypeCutoffMap = .false.
89 +  logical, save :: haveDefaultCutoffs = .false.
90 +  logical, save :: haveRlist = .false.
91  
92    logical, save :: FF_uses_DirectionalAtoms
87 –  logical, save :: FF_uses_LennardJones
88 –  logical, save :: FF_uses_Electrostatics
89 –  logical, save :: FF_uses_Charges
93    logical, save :: FF_uses_Dipoles
91 –  logical, save :: FF_uses_Quadrupoles
92 –  logical, save :: FF_uses_Sticky
93 –  logical, save :: FF_uses_StickyPower
94    logical, save :: FF_uses_GayBerne
95    logical, save :: FF_uses_EAM
96 –  logical, save :: FF_uses_Shapes
97 –  logical, save :: FF_uses_FLARB
98 –  logical, save :: FF_uses_RF
96  
97    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
98    logical, save :: SIM_uses_EAM
110 –  logical, save :: SIM_uses_Shapes
111 –  logical, save :: SIM_uses_FLARB
112 –  logical, save :: SIM_uses_RF
99    logical, save :: SIM_requires_postpair_calc
100    logical, save :: SIM_requires_prepair_calc
101    logical, save :: SIM_uses_PBC
116 –  logical, save :: SIM_uses_molecular_cutoffs
102  
103 <  real(kind=dp), save :: rlist, rlistsq
103 >  integer, save :: electrostaticSummationMethod
104  
105    public :: init_FF
106 +  public :: setDefaultCutoffs
107    public :: do_force_loop
108 <  public :: setRlistDF
108 >  public :: createInteractionHash
109 >  public :: createGtypeCutoffMap
110 >  public :: getStickyCut
111 >  public :: getStickyPowerCut
112 >  public :: getGayBerneCut
113 >  public :: getEAMCut
114 >  public :: getShapeCut
115  
116   #ifdef PROFILE
117    public :: getforcetime
# Line 127 | Line 119 | module doForces
119    real :: forceTimeInitial, forceTimeFinal
120    integer :: nLoops
121   #endif
122 +  
123 +  !! Variables for cutoff mapping and interaction mapping
124 +  ! Bit hash to determine pair-pair interactions.
125 +  integer, dimension(:,:), allocatable :: InteractionHash
126 +  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127 +  real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
128 +  real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
129  
130 <  type :: Properties
131 <     logical :: is_Directional   = .false.
133 <     logical :: is_LennardJones  = .false.
134 <     logical :: is_Electrostatic = .false.
135 <     logical :: is_Charge        = .false.
136 <     logical :: is_Dipole        = .false.
137 <     logical :: is_Quadrupole    = .false.
138 <     logical :: is_Sticky        = .false.
139 <     logical :: is_StickyPower   = .false.
140 <     logical :: is_GayBerne      = .false.
141 <     logical :: is_EAM           = .false.
142 <     logical :: is_Shape         = .false.
143 <     logical :: is_FLARB         = .false.
144 <  end type Properties
130 >  integer, dimension(:), allocatable, target :: groupToGtypeRow
131 >  integer, dimension(:), pointer :: groupToGtypeCol => null()
132  
133 <  type(Properties), dimension(:),allocatable :: PropertyMap
133 >  real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
134 >  real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
135 >  type ::gtypeCutoffs
136 >     real(kind=dp) :: rcut
137 >     real(kind=dp) :: rcutsq
138 >     real(kind=dp) :: rlistsq
139 >  end type gtypeCutoffs
140 >  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
141  
142 +  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
143 +  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
144 +  real(kind=dp),save :: listSkin
145 +  
146   contains
147  
148 <  subroutine setRlistDF( this_rlist )
151 <
152 <    real(kind=dp) :: this_rlist
153 <
154 <    rlist = this_rlist
155 <    rlistsq = rlist * rlist
156 <
157 <    haveRlist = .true.
158 <
159 <  end subroutine setRlistDF
160 <
161 <  subroutine createPropertyMap(status)
148 >  subroutine createInteractionHash(status)
149      integer :: nAtypes
150 <    integer :: status
150 >    integer, intent(out) :: status
151      integer :: i
152 <    logical :: thisProperty
153 <    real (kind=DP) :: thisDPproperty
152 >    integer :: j
153 >    integer :: iHash
154 >    !! Test Types
155 >    logical :: i_is_LJ
156 >    logical :: i_is_Elect
157 >    logical :: i_is_Sticky
158 >    logical :: i_is_StickyP
159 >    logical :: i_is_GB
160 >    logical :: i_is_EAM
161 >    logical :: i_is_Shape
162 >    logical :: j_is_LJ
163 >    logical :: j_is_Elect
164 >    logical :: j_is_Sticky
165 >    logical :: j_is_StickyP
166 >    logical :: j_is_GB
167 >    logical :: j_is_EAM
168 >    logical :: j_is_Shape
169 >    real(kind=dp) :: myRcut
170  
171 <    status = 0
171 >    status = 0  
172  
173 +    if (.not. associated(atypes)) then
174 +       call handleError("atype", "atypes was not present before call of createInteractionHash!")
175 +       status = -1
176 +       return
177 +    endif
178 +    
179      nAtypes = getSize(atypes)
180 <
180 >    
181      if (nAtypes == 0) then
182         status = -1
183         return
184      end if
185  
186 <    if (.not. allocated(PropertyMap)) then
187 <       allocate(PropertyMap(nAtypes))
186 >    if (.not. allocated(InteractionHash)) then
187 >       allocate(InteractionHash(nAtypes,nAtypes))
188      endif
189  
190 +    if (.not. allocated(atypeMaxCutoff)) then
191 +       allocate(atypeMaxCutoff(nAtypes))
192 +    endif
193 +        
194      do i = 1, nAtypes
195 <       call getElementProperty(atypes, i, "is_Directional", thisProperty)
196 <       PropertyMap(i)%is_Directional = thisProperty
195 >       call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
196 >       call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
197 >       call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
198 >       call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
199 >       call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
200 >       call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
201 >       call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
202  
203 <       call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
186 <       PropertyMap(i)%is_LennardJones = thisProperty
203 >       do j = i, nAtypes
204  
205 <       call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
206 <       PropertyMap(i)%is_Electrostatic = thisProperty
205 >          iHash = 0
206 >          myRcut = 0.0_dp
207  
208 <       call getElementProperty(atypes, i, "is_Charge", thisProperty)
209 <       PropertyMap(i)%is_Charge = thisProperty
208 >          call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
209 >          call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
210 >          call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
211 >          call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
212 >          call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
213 >          call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
214 >          call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
215  
216 <       call getElementProperty(atypes, i, "is_Dipole", thisProperty)
217 <       PropertyMap(i)%is_Dipole = thisProperty
216 >          if (i_is_LJ .and. j_is_LJ) then
217 >             iHash = ior(iHash, LJ_PAIR)            
218 >          endif
219 >          
220 >          if (i_is_Elect .and. j_is_Elect) then
221 >             iHash = ior(iHash, ELECTROSTATIC_PAIR)
222 >          endif
223 >          
224 >          if (i_is_Sticky .and. j_is_Sticky) then
225 >             iHash = ior(iHash, STICKY_PAIR)
226 >          endif
227  
228 <       call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
229 <       PropertyMap(i)%is_Quadrupole = thisProperty
228 >          if (i_is_StickyP .and. j_is_StickyP) then
229 >             iHash = ior(iHash, STICKYPOWER_PAIR)
230 >          endif
231  
232 <       call getElementProperty(atypes, i, "is_Sticky", thisProperty)
233 <       PropertyMap(i)%is_Sticky = thisProperty
234 <      
203 <       call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
204 <       PropertyMap(i)%is_StickyPower = thisProperty
232 >          if (i_is_EAM .and. j_is_EAM) then
233 >             iHash = ior(iHash, EAM_PAIR)
234 >          endif
235  
236 <       call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
237 <       PropertyMap(i)%is_GayBerne = thisProperty
236 >          if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
237 >          if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
238 >          if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
239  
240 <       call getElementProperty(atypes, i, "is_EAM", thisProperty)
241 <       PropertyMap(i)%is_EAM = thisProperty
240 >          if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
241 >          if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
242 >          if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
243  
212 –       call getElementProperty(atypes, i, "is_Shape", thisProperty)
213 –       PropertyMap(i)%is_Shape = thisProperty
244  
245 <       call getElementProperty(atypes, i, "is_FLARB", thisProperty)
246 <       PropertyMap(i)%is_FLARB = thisProperty
245 >          InteractionHash(i,j) = iHash
246 >          InteractionHash(j,i) = iHash
247 >
248 >       end do
249 >
250      end do
251  
252 <    havePropertyMap = .true.
252 >    haveInteractionHash = .true.
253 >  end subroutine createInteractionHash
254  
255 <  end subroutine createPropertyMap
255 >  subroutine createGtypeCutoffMap(stat)
256  
257 +    integer, intent(out), optional :: stat
258 +    logical :: i_is_LJ
259 +    logical :: i_is_Elect
260 +    logical :: i_is_Sticky
261 +    logical :: i_is_StickyP
262 +    logical :: i_is_GB
263 +    logical :: i_is_EAM
264 +    logical :: i_is_Shape
265 +    logical :: GtypeFound
266 +
267 +    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
268 +    integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
269 +    integer :: nGroupsInRow
270 +    integer :: nGroupsInCol
271 +    integer :: nGroupTypesRow,nGroupTypesCol
272 +    real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
273 +    real(kind=dp) :: biggestAtypeCutoff
274 +
275 +    stat = 0
276 +    if (.not. haveInteractionHash) then
277 +       call createInteractionHash(myStatus)      
278 +       if (myStatus .ne. 0) then
279 +          write(default_error, *) 'createInteractionHash failed in doForces!'
280 +          stat = -1
281 +          return
282 +       endif
283 +    endif
284 + #ifdef IS_MPI
285 +    nGroupsInRow = getNgroupsInRow(plan_group_row)
286 +    nGroupsInCol = getNgroupsInCol(plan_group_col)
287 + #endif
288 +    nAtypes = getSize(atypes)
289 + ! Set all of the initial cutoffs to zero.
290 +    atypeMaxCutoff = 0.0_dp
291 +    do i = 1, nAtypes
292 +       if (SimHasAtype(i)) then    
293 +          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
294 +          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
295 +          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
296 +          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
297 +          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
298 +          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
299 +          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
300 +          
301 +
302 +          if (haveDefaultCutoffs) then
303 +             atypeMaxCutoff(i) = defaultRcut
304 +          else
305 +             if (i_is_LJ) then          
306 +                thisRcut = getSigma(i) * 2.5_dp
307 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308 +             endif
309 +             if (i_is_Elect) then
310 +                thisRcut = defaultRcut
311 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312 +             endif
313 +             if (i_is_Sticky) then
314 +                thisRcut = getStickyCut(i)
315 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316 +             endif
317 +             if (i_is_StickyP) then
318 +                thisRcut = getStickyPowerCut(i)
319 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
320 +             endif
321 +             if (i_is_GB) then
322 +                thisRcut = getGayBerneCut(i)
323 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
324 +             endif
325 +             if (i_is_EAM) then
326 +                thisRcut = getEAMCut(i)
327 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
328 +             endif
329 +             if (i_is_Shape) then
330 +                thisRcut = getShapeCut(i)
331 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332 +             endif
333 +          endif
334 +          
335 +          
336 +          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
337 +             biggestAtypeCutoff = atypeMaxCutoff(i)
338 +          endif
339 +
340 +       endif
341 +    enddo
342 +  
343 +
344 +    
345 +    istart = 1
346 +    jstart = 1
347 + #ifdef IS_MPI
348 +    iend = nGroupsInRow
349 +    jend = nGroupsInCol
350 + #else
351 +    iend = nGroups
352 +    jend = nGroups
353 + #endif
354 +    
355 +    !! allocate the groupToGtype and gtypeMaxCutoff here.
356 +    if(.not.allocated(groupToGtypeRow)) then
357 +     !  allocate(groupToGtype(iend))
358 +       allocate(groupToGtypeRow(iend))
359 +    else
360 +       deallocate(groupToGtypeRow)
361 +       allocate(groupToGtypeRow(iend))
362 +    endif
363 +    if(.not.allocated(groupMaxCutoffRow)) then
364 +       allocate(groupMaxCutoffRow(iend))
365 +    else
366 +       deallocate(groupMaxCutoffRow)
367 +       allocate(groupMaxCutoffRow(iend))
368 +    end if
369 +
370 +    if(.not.allocated(gtypeMaxCutoffRow)) then
371 +       allocate(gtypeMaxCutoffRow(iend))
372 +    else
373 +       deallocate(gtypeMaxCutoffRow)
374 +       allocate(gtypeMaxCutoffRow(iend))
375 +    endif
376 +
377 +
378 + #ifdef IS_MPI
379 +       ! We only allocate new storage if we are in MPI because Ncol /= Nrow
380 +    if(.not.associated(groupToGtypeCol)) then
381 +       allocate(groupToGtypeCol(jend))
382 +    else
383 +       deallocate(groupToGtypeCol)
384 +       allocate(groupToGtypeCol(jend))
385 +    end if
386 +
387 +    if(.not.associated(groupToGtypeCol)) then
388 +       allocate(groupToGtypeCol(jend))
389 +    else
390 +       deallocate(groupToGtypeCol)
391 +       allocate(groupToGtypeCol(jend))
392 +    end if
393 +    if(.not.associated(gtypeMaxCutoffCol)) then
394 +       allocate(gtypeMaxCutoffCol(jend))
395 +    else
396 +       deallocate(gtypeMaxCutoffCol)      
397 +       allocate(gtypeMaxCutoffCol(jend))
398 +    end if
399 +
400 +       groupMaxCutoffCol = 0.0_dp
401 +       gtypeMaxCutoffCol = 0.0_dp
402 +
403 + #endif
404 +       groupMaxCutoffRow = 0.0_dp
405 +       gtypeMaxCutoffRow = 0.0_dp
406 +
407 +
408 +    !! first we do a single loop over the cutoff groups to find the
409 +    !! largest cutoff for any atypes present in this group.  We also
410 +    !! create gtypes at this point.
411 +    
412 +    tol = 1.0d-6
413 +    nGroupTypesRow = 0
414 +
415 +    do i = istart, iend      
416 +       n_in_i = groupStartRow(i+1) - groupStartRow(i)
417 +       groupMaxCutoffRow(i) = 0.0_dp
418 +       do ia = groupStartRow(i), groupStartRow(i+1)-1
419 +          atom1 = groupListRow(ia)
420 + #ifdef IS_MPI
421 +          me_i = atid_row(atom1)
422 + #else
423 +          me_i = atid(atom1)
424 + #endif          
425 +          if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
426 +             groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
427 +          endif          
428 +       enddo
429 +
430 +       if (nGroupTypesRow.eq.0) then
431 +          nGroupTypesRow = nGroupTypesRow + 1
432 +          gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
433 +          groupToGtypeRow(i) = nGroupTypesRow
434 +       else
435 +          GtypeFound = .false.
436 +          do g = 1, nGroupTypesRow
437 +             if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
438 +                groupToGtypeRow(i) = g
439 +                GtypeFound = .true.
440 +             endif
441 +          enddo
442 +          if (.not.GtypeFound) then            
443 +             nGroupTypesRow = nGroupTypesRow + 1
444 +             gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
445 +             groupToGtypeRow(i) = nGroupTypesRow
446 +          endif
447 +       endif
448 +    enddo    
449 +
450 + #ifdef IS_MPI
451 +    do j = jstart, jend      
452 +       n_in_j = groupStartCol(j+1) - groupStartCol(j)
453 +       groupMaxCutoffCol(j) = 0.0_dp
454 +       do ja = groupStartCol(j), groupStartCol(j+1)-1
455 +          atom1 = groupListCol(ja)
456 +
457 +          me_j = atid_col(atom1)
458 +
459 +          if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
460 +             groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
461 +          endif          
462 +       enddo
463 +
464 +       if (nGroupTypesCol.eq.0) then
465 +          nGroupTypesCol = nGroupTypesCol + 1
466 +          gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
467 +          groupToGtypeCol(j) = nGroupTypesCol
468 +       else
469 +          GtypeFound = .false.
470 +          do g = 1, nGroupTypesCol
471 +             if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
472 +                groupToGtypeCol(j) = g
473 +                GtypeFound = .true.
474 +             endif
475 +          enddo
476 +          if (.not.GtypeFound) then            
477 +             nGroupTypesCol = nGroupTypesCol + 1
478 +             gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
479 +             groupToGtypeCol(j) = nGroupTypesCol
480 +          endif
481 +       endif
482 +    enddo    
483 +
484 + #else
485 + ! Set pointers to information we just found
486 +    nGroupTypesCol = nGroupTypesRow
487 +    groupToGtypeCol => groupToGtypeRow
488 +    gtypeMaxCutoffCol => gtypeMaxCutoffRow
489 +    groupMaxCutoffCol => groupMaxCutoffRow
490 + #endif
491 +
492 +
493 +
494 +
495 +
496 +    !! allocate the gtypeCutoffMap here.
497 +    allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
498 +    !! then we do a double loop over all the group TYPES to find the cutoff
499 +    !! map between groups of two types
500 +    tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
501 +
502 +    do i = 1, nGroupTypesRow
503 +       do j = 1, nGroupTypesCol
504 +      
505 +          select case(cutoffPolicy)
506 +          case(TRADITIONAL_CUTOFF_POLICY)
507 +             thisRcut = tradRcut
508 +          case(MIX_CUTOFF_POLICY)
509 +             thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
510 +          case(MAX_CUTOFF_POLICY)
511 +             thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
512 +          case default
513 +             call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
514 +             return
515 +          end select
516 +          gtypeCutoffMap(i,j)%rcut = thisRcut
517 +          gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
518 +          skin = defaultRlist - defaultRcut
519 +          listSkin = skin ! set neighbor list skin thickness
520 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
521 +
522 +          ! sanity check
523 +
524 +          if (haveDefaultCutoffs) then
525 +             if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
526 +                call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
527 +             endif
528 +          endif
529 +       enddo
530 +    enddo
531 +    if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
532 +    if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
533 +    if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
534 + #ifdef IS_MPI
535 +    if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
536 +    if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
537 + #endif
538 +    groupMaxCutoffCol => null()
539 +    gtypeMaxCutoffCol => null()
540 +    
541 +    haveGtypeCutoffMap = .true.
542 +   end subroutine createGtypeCutoffMap
543 +
544 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
545 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
546 +     integer, intent(in) :: cutPolicy
547 +
548 +     defaultRcut = defRcut
549 +     defaultRsw = defRsw
550 +     defaultRlist = defRlist
551 +     cutoffPolicy = cutPolicy
552 +
553 +     haveDefaultCutoffs = .true.
554 +   end subroutine setDefaultCutoffs
555 +
556 +   subroutine setCutoffPolicy(cutPolicy)
557 +
558 +     integer, intent(in) :: cutPolicy
559 +     cutoffPolicy = cutPolicy
560 +     call createGtypeCutoffMap()
561 +   end subroutine setCutoffPolicy
562 +    
563 +    
564    subroutine setSimVariables()
565      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
225 –    SIM_uses_LennardJones = SimUsesLennardJones()
226 –    SIM_uses_Electrostatics = SimUsesElectrostatics()
227 –    SIM_uses_Charges = SimUsesCharges()
228 –    SIM_uses_Dipoles = SimUsesDipoles()
229 –    SIM_uses_Sticky = SimUsesSticky()
230 –    SIM_uses_StickyPower = SimUsesStickyPower()
231 –    SIM_uses_GayBerne = SimUsesGayBerne()
566      SIM_uses_EAM = SimUsesEAM()
233 –    SIM_uses_Shapes = SimUsesShapes()
234 –    SIM_uses_FLARB = SimUsesFLARB()
235 –    SIM_uses_RF = SimUsesRF()
567      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
568      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
569      SIM_uses_PBC = SimUsesPBC()
# Line 249 | Line 580 | contains
580  
581      error = 0
582  
583 <    if (.not. havePropertyMap) then
583 >    if (.not. haveInteractionHash) then      
584 >       myStatus = 0      
585 >       call createInteractionHash(myStatus)      
586 >       if (myStatus .ne. 0) then
587 >          write(default_error, *) 'createInteractionHash failed in doForces!'
588 >          error = -1
589 >          return
590 >       endif
591 >    endif
592  
593 <       myStatus = 0
594 <
595 <       call createPropertyMap(myStatus)
257 <
593 >    if (.not. haveGtypeCutoffMap) then        
594 >       myStatus = 0      
595 >       call createGtypeCutoffMap(myStatus)      
596         if (myStatus .ne. 0) then
597 <          write(default_error, *) 'createPropertyMap failed in doForces!'
597 >          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
598            error = -1
599            return
600         endif
# Line 266 | Line 604 | contains
604         call setSimVariables()
605      endif
606  
607 <    if (.not. haveRlist) then
608 <       write(default_error, *) 'rList has not been set in doForces!'
609 <       error = -1
610 <       return
611 <    endif
607 >  !  if (.not. haveRlist) then
608 >  !     write(default_error, *) 'rList has not been set in doForces!'
609 >  !     error = -1
610 >  !     return
611 >  !  endif
612  
613      if (.not. haveNeighborList) then
614         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 295 | Line 633 | contains
633    end subroutine doReadyCheck
634  
635  
636 <  subroutine init_FF(use_RF_c, thisStat)
636 >  subroutine init_FF(thisESM, thisStat)
637  
638 <    logical, intent(in) :: use_RF_c
301 <
638 >    integer, intent(in) :: thisESM
639      integer, intent(out) :: thisStat  
640      integer :: my_status, nMatches
641      integer, pointer :: MatchList(:) => null()
# Line 307 | Line 644 | contains
644      !! assume things are copacetic, unless they aren't
645      thisStat = 0
646  
647 <    !! Fortran's version of a cast:
311 <    FF_uses_RF = use_RF_c
647 >    electrostaticSummationMethod = thisESM
648  
649      !! init_FF is called *after* all of the atom types have been
650      !! defined in atype_module using the new_atype subroutine.
# Line 317 | Line 653 | contains
653      !! interactions are used by the force field.    
654  
655      FF_uses_DirectionalAtoms = .false.
320 –    FF_uses_LennardJones = .false.
321 –    FF_uses_Electrostatics = .false.
322 –    FF_uses_Charges = .false.    
656      FF_uses_Dipoles = .false.
324 –    FF_uses_Sticky = .false.
325 –    FF_uses_StickyPower = .false.
657      FF_uses_GayBerne = .false.
658      FF_uses_EAM = .false.
328 –    FF_uses_Shapes = .false.
329 –    FF_uses_FLARB = .false.
659  
660      call getMatchingElementList(atypes, "is_Directional", .true., &
661           nMatches, MatchList)
662      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
663  
335 –    call getMatchingElementList(atypes, "is_LennardJones", .true., &
336 –         nMatches, MatchList)
337 –    if (nMatches .gt. 0) FF_uses_LennardJones = .true.
338 –
339 –    call getMatchingElementList(atypes, "is_Electrostatic", .true., &
340 –         nMatches, MatchList)
341 –    if (nMatches .gt. 0) then
342 –       FF_uses_Electrostatics = .true.
343 –    endif
344 –
345 –    call getMatchingElementList(atypes, "is_Charge", .true., &
346 –         nMatches, MatchList)
347 –    if (nMatches .gt. 0) then
348 –       FF_uses_Charges = .true.  
349 –       FF_uses_Electrostatics = .true.
350 –    endif
351 –
664      call getMatchingElementList(atypes, "is_Dipole", .true., &
665           nMatches, MatchList)
666 <    if (nMatches .gt. 0) then
355 <       FF_uses_Dipoles = .true.
356 <       FF_uses_Electrostatics = .true.
357 <       FF_uses_DirectionalAtoms = .true.
358 <    endif
359 <
360 <    call getMatchingElementList(atypes, "is_Quadrupole", .true., &
361 <         nMatches, MatchList)
362 <    if (nMatches .gt. 0) then
363 <       FF_uses_Quadrupoles = .true.
364 <       FF_uses_Electrostatics = .true.
365 <       FF_uses_DirectionalAtoms = .true.
366 <    endif
367 <
368 <    call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
369 <         MatchList)
370 <    if (nMatches .gt. 0) then
371 <       FF_uses_Sticky = .true.
372 <       FF_uses_DirectionalAtoms = .true.
373 <    endif
374 <
375 <    call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
376 <         MatchList)
377 <    if (nMatches .gt. 0) then
378 <       FF_uses_StickyPower = .true.
379 <       FF_uses_DirectionalAtoms = .true.
380 <    endif
666 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
667      
668      call getMatchingElementList(atypes, "is_GayBerne", .true., &
669           nMatches, MatchList)
670 <    if (nMatches .gt. 0) then
385 <       FF_uses_GayBerne = .true.
386 <       FF_uses_DirectionalAtoms = .true.
387 <    endif
670 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
671  
672      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
673      if (nMatches .gt. 0) FF_uses_EAM = .true.
674  
392 –    call getMatchingElementList(atypes, "is_Shape", .true., &
393 –         nMatches, MatchList)
394 –    if (nMatches .gt. 0) then
395 –       FF_uses_Shapes = .true.
396 –       FF_uses_DirectionalAtoms = .true.
397 –    endif
675  
399 –    call getMatchingElementList(atypes, "is_FLARB", .true., &
400 –         nMatches, MatchList)
401 –    if (nMatches .gt. 0) FF_uses_FLARB = .true.
402 –
403 –    !! Assume sanity (for the sake of argument)
676      haveSaneForceField = .true.
677  
678 <    !! check to make sure the FF_uses_RF setting makes sense
678 >    !! check to make sure the reaction field setting makes sense
679  
680 <    if (FF_uses_dipoles) then
681 <       if (FF_uses_RF) then
680 >    if (FF_uses_Dipoles) then
681 >       if (electrostaticSummationMethod == REACTION_FIELD) then
682            dielect = getDielect()
683            call initialize_rf(dielect)
684         endif
685      else
686 <       if (FF_uses_RF) then          
686 >       if (electrostaticSummationMethod == REACTION_FIELD) then
687            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
688            thisStat = -1
689            haveSaneForceField = .false.
# Line 419 | Line 691 | contains
691         endif
692      endif
693  
422 –    !sticky module does not contain check_sticky_FF anymore
423 –    !if (FF_uses_sticky) then
424 –    !   call check_sticky_FF(my_status)
425 –    !   if (my_status /= 0) then
426 –    !      thisStat = -1
427 –    !      haveSaneForceField = .false.
428 –    !      return
429 –    !   end if
430 –    !endif
431 –
694      if (FF_uses_EAM) then
695         call init_EAM_FF(my_status)
696         if (my_status /= 0) then
# Line 446 | Line 708 | contains
708            haveSaneForceField = .false.
709            return
710         endif
449 –    endif
450 –
451 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
711      endif
712  
713      if (.not. haveNeighborList) then
# Line 514 | Line 773 | contains
773      integer :: localError
774      integer :: propPack_i, propPack_j
775      integer :: loopStart, loopEnd, loop
776 +    integer :: iHash
777 +  
778  
518 –    real(kind=dp) :: listSkin = 1.0  
519 –
779      !! initialize local variables  
780  
781   #ifdef IS_MPI
# Line 633 | Line 892 | contains
892               endif
893  
894   #ifdef IS_MPI
895 +             me_j = atid_col(j)
896               call get_interatomic_vector(q_group_Row(:,i), &
897                    q_group_Col(:,j), d_grp, rgrpsq)
898   #else
899 +             me_j = atid(j)
900               call get_interatomic_vector(q_group(:,i), &
901                    q_group(:,j), d_grp, rgrpsq)
902 < #endif
902 > #endif      
903  
904 <             if (rgrpsq < rlistsq) then
904 >             if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
905                  if (update_nlist) then
906                     nlist = nlist + 1
907  
# Line 761 | Line 1022 | contains
1022                  endif
1023               end if
1024            enddo
1025 +
1026         enddo outer
1027  
1028         if (update_nlist) then
# Line 840 | Line 1102 | contains
1102  
1103      if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1104  
1105 <       if (FF_uses_RF .and. SIM_uses_RF) then
1105 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1106  
1107   #ifdef IS_MPI
1108            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 858 | Line 1120 | contains
1120   #else
1121               me_i = atid(i)
1122   #endif
1123 +             iHash = InteractionHash(me_i,me_j)
1124 +            
1125 +             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1126  
862 –             if (PropertyMap(me_i)%is_Dipole) then
863 –
1127                  mu_i = getDipoleMoment(me_i)
1128  
1129                  !! The reaction field needs to include a self contribution
# Line 923 | Line 1186 | contains
1186      real ( kind = dp ), intent(inout) :: rijsq
1187      real ( kind = dp )                :: r
1188      real ( kind = dp ), intent(inout) :: d(3)
926 –    real ( kind = dp ) :: ebalance
1189      integer :: me_i, me_j
1190  
1191 +    integer :: iHash
1192 +
1193      r = sqrt(rijsq)
1194      vpair = 0.0d0
1195      fpair(1:3) = 0.0d0
# Line 938 | Line 1202 | contains
1202      me_j = atid(j)
1203   #endif
1204  
1205 <    !    write(*,*) i, j, me_i, me_j
942 <
943 <    if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1205 >    iHash = InteractionHash(me_i, me_j)
1206  
1207 <       if ( PropertyMap(me_i)%is_LennardJones .and. &
1208 <            PropertyMap(me_j)%is_LennardJones ) then
947 <          call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
948 <       endif
949 <
1207 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1208 >       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1209      endif
1210  
1211 <    if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1211 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1212 >       call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213 >            pot, eFrame, f, t, do_pot)
1214  
1215 <       if (PropertyMap(me_i)%is_Electrostatic .and. &
955 <            PropertyMap(me_j)%is_Electrostatic) then
956 <          call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
957 <               pot, eFrame, f, t, do_pot)
958 <       endif
1215 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1216  
1217 <       if (FF_uses_dipoles .and. SIM_uses_dipoles) then      
1218 <          if ( PropertyMap(me_i)%is_Dipole .and. &
1219 <               PropertyMap(me_j)%is_Dipole) then
963 <             if (FF_uses_RF .and. SIM_uses_RF) then
964 <                call accumulate_rf(i, j, r, eFrame, sw)
965 <                call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
966 <             endif
967 <          endif
1217 >          ! CHECK ME (RF needs to know about all electrostatic types)
1218 >          call accumulate_rf(i, j, r, eFrame, sw)
1219 >          call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1220         endif
1221 +
1222      endif
1223  
1224 +    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1225 +       call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1226 +            pot, A, f, t, do_pot)
1227 +    endif
1228  
1229 <    if (FF_uses_Sticky .and. SIM_uses_sticky) then
1229 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1230 >       call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1231 >            pot, A, f, t, do_pot)
1232 >    endif
1233  
1234 <       if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1235 <          call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1236 <               pot, A, f, t, do_pot)
977 <       endif
978 <
1234 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1235 >       call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1236 >            pot, A, f, t, do_pot)
1237      endif
980 –
981 –    if (FF_uses_StickyPower .and. SIM_uses_stickypower) then
982 –       if ( PropertyMap(me_i)%is_StickyPower .and. &
983 –            PropertyMap(me_j)%is_StickyPower) then
984 –          call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
985 –               pot, A, f, t, do_pot)
986 –       endif
987 –    endif
1238      
1239 <    if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1239 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1240 > !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1241 > !           pot, A, f, t, do_pot)
1242 >    endif
1243  
1244 <       if ( PropertyMap(me_i)%is_GayBerne .and. &
1245 <            PropertyMap(me_j)%is_GayBerne) then
1246 <          call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
994 <               pot, A, f, t, do_pot)
995 <       endif
996 <
1244 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1245 >       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1246 >            do_pot)
1247      endif
1248  
1249 <    if (FF_uses_EAM .and. SIM_uses_EAM) then
1250 <
1251 <       if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1002 <          call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1003 <               do_pot)
1004 <       endif
1005 <
1249 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1250 >       call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1251 >            pot, A, f, t, do_pot)
1252      endif
1253  
1254 <
1255 <    !    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1256 <
1011 <    if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1012 <       if ( PropertyMap(me_i)%is_Shape .and. &
1013 <            PropertyMap(me_j)%is_Shape ) then
1014 <          call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1015 <               pot, A, f, t, do_pot)
1016 <       endif
1017 <       if ( (PropertyMap(me_i)%is_Shape .and. &
1018 <            PropertyMap(me_j)%is_LennardJones) .or. &
1019 <            (PropertyMap(me_i)%is_LennardJones .and. &
1020 <            PropertyMap(me_j)%is_Shape) ) then
1021 <          call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1022 <               pot, A, f, t, do_pot)
1023 <       endif
1254 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1255 >       call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1256 >            pot, A, f, t, do_pot)
1257      endif
1258 <
1258 >    
1259    end subroutine do_pair
1260  
1261    subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
# Line 1040 | Line 1273 | contains
1273      real ( kind = dp )                :: r, rc
1274      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1275  
1276 <    logical :: is_EAM_i, is_EAM_j
1276 >    integer :: me_i, me_j, iHash
1277  
1045 –    integer :: me_i, me_j
1046 –
1047 –
1278      r = sqrt(rijsq)
1049 –    if (SIM_uses_molecular_cutoffs) then
1050 –       rc = sqrt(rcijsq)
1051 –    else
1052 –       rc = r
1053 –    endif
1279  
1055 –
1280   #ifdef IS_MPI  
1281      me_i = atid_row(i)
1282      me_j = atid_col(j)  
# Line 1061 | Line 1285 | contains
1285      me_j = atid(j)  
1286   #endif
1287  
1288 <    if (FF_uses_EAM .and. SIM_uses_EAM) then
1288 >    iHash = InteractionHash(me_i, me_j)
1289  
1290 <       if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1290 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1291              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1068 –
1292      endif
1293 <
1293 >    
1294    end subroutine do_prepair
1295  
1296  
# Line 1261 | Line 1484 | contains
1484  
1485    function FF_UsesDirectionalAtoms() result(doesit)
1486      logical :: doesit
1487 <    doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1265 <         FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1266 <         FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1487 >    doesit = FF_uses_DirectionalAtoms
1488    end function FF_UsesDirectionalAtoms
1489  
1490    function FF_RequiresPrepairCalc() result(doesit)
# Line 1273 | Line 1494 | contains
1494  
1495    function FF_RequiresPostpairCalc() result(doesit)
1496      logical :: doesit
1497 <    doesit = FF_uses_RF
1497 >    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1498    end function FF_RequiresPostpairCalc
1499  
1500   #ifdef PROFILE

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