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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2231 by chrisfen, Wed May 18 18:31:40 2005 UTC vs.
Revision 2354 by chuckv, Tue Oct 11 22:00:30 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.18 2005-05-18 18:31:40 chrisfen Exp $, $Date: 2005-05-18 18:31:40 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $
48 > !! @version $Id: doForces.F90,v 1.53 2005-10-11 22:00:30 chuckv Exp $, $Date: 2005-10-11 22:00:30 $, $Name: not supported by cvs2svn $, $Revision: 1.53 $
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 >    else
189 >       deallocate(InteractionHash)
190 >       allocate(InteractionHash(nAtypes,nAtypes))
191      endif
192  
193 +    if (.not. allocated(atypeMaxCutoff)) then
194 +       allocate(atypeMaxCutoff(nAtypes))
195 +    else
196 +       deallocate(atypeMaxCutoff)
197 +       allocate(atypeMaxCutoff(nAtypes))
198 +    endif
199 +        
200      do i = 1, nAtypes
201 <       call getElementProperty(atypes, i, "is_Directional", thisProperty)
202 <       PropertyMap(i)%is_Directional = thisProperty
201 >       call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
202 >       call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
203 >       call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
204 >       call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
205 >       call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
206 >       call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
207 >       call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
208  
209 <       call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
186 <       PropertyMap(i)%is_LennardJones = thisProperty
209 >       do j = i, nAtypes
210  
211 <       call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
212 <       PropertyMap(i)%is_Electrostatic = thisProperty
211 >          iHash = 0
212 >          myRcut = 0.0_dp
213  
214 <       call getElementProperty(atypes, i, "is_Charge", thisProperty)
215 <       PropertyMap(i)%is_Charge = thisProperty
214 >          call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
215 >          call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
216 >          call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
217 >          call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
218 >          call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
219 >          call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
220 >          call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
221  
222 <       call getElementProperty(atypes, i, "is_Dipole", thisProperty)
223 <       PropertyMap(i)%is_Dipole = thisProperty
222 >          if (i_is_LJ .and. j_is_LJ) then
223 >             iHash = ior(iHash, LJ_PAIR)            
224 >          endif
225 >          
226 >          if (i_is_Elect .and. j_is_Elect) then
227 >             iHash = ior(iHash, ELECTROSTATIC_PAIR)
228 >          endif
229 >          
230 >          if (i_is_Sticky .and. j_is_Sticky) then
231 >             iHash = ior(iHash, STICKY_PAIR)
232 >          endif
233  
234 <       call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
235 <       PropertyMap(i)%is_Quadrupole = thisProperty
234 >          if (i_is_StickyP .and. j_is_StickyP) then
235 >             iHash = ior(iHash, STICKYPOWER_PAIR)
236 >          endif
237  
238 <       call getElementProperty(atypes, i, "is_Sticky", thisProperty)
239 <       PropertyMap(i)%is_Sticky = thisProperty
240 <      
203 <       call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
204 <       PropertyMap(i)%is_StickyPower = thisProperty
238 >          if (i_is_EAM .and. j_is_EAM) then
239 >             iHash = ior(iHash, EAM_PAIR)
240 >          endif
241  
242 <       call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
243 <       PropertyMap(i)%is_GayBerne = thisProperty
242 >          if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
243 >          if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
244 >          if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
245  
246 <       call getElementProperty(atypes, i, "is_EAM", thisProperty)
247 <       PropertyMap(i)%is_EAM = thisProperty
246 >          if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
247 >          if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
248 >          if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
249  
212 –       call getElementProperty(atypes, i, "is_Shape", thisProperty)
213 –       PropertyMap(i)%is_Shape = thisProperty
250  
251 <       call getElementProperty(atypes, i, "is_FLARB", thisProperty)
252 <       PropertyMap(i)%is_FLARB = thisProperty
217 <    end do
251 >          InteractionHash(i,j) = iHash
252 >          InteractionHash(j,i) = iHash
253  
254 <    havePropertyMap = .true.
220 <
221 <  end subroutine createPropertyMap
254 >       end do
255  
256 +    end do
257 +
258 +    haveInteractionHash = .true.
259 +  end subroutine createInteractionHash
260 +
261 +  subroutine createGtypeCutoffMap(stat)
262 +
263 +    integer, intent(out), optional :: stat
264 +    logical :: i_is_LJ
265 +    logical :: i_is_Elect
266 +    logical :: i_is_Sticky
267 +    logical :: i_is_StickyP
268 +    logical :: i_is_GB
269 +    logical :: i_is_EAM
270 +    logical :: i_is_Shape
271 +    logical :: GtypeFound
272 +
273 +    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
274 +    integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
275 +    integer :: nGroupsInRow
276 +    integer :: nGroupsInCol
277 +    integer :: nGroupTypesRow,nGroupTypesCol
278 +    real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
279 +    real(kind=dp) :: biggestAtypeCutoff
280 +
281 +    stat = 0
282 +    if (.not. haveInteractionHash) then
283 +       call createInteractionHash(myStatus)      
284 +       if (myStatus .ne. 0) then
285 +          write(default_error, *) 'createInteractionHash failed in doForces!'
286 +          stat = -1
287 +          return
288 +       endif
289 +    endif
290 + #ifdef IS_MPI
291 +    nGroupsInRow = getNgroupsInRow(plan_group_row)
292 +    nGroupsInCol = getNgroupsInCol(plan_group_col)
293 + #endif
294 +    nAtypes = getSize(atypes)
295 + ! Set all of the initial cutoffs to zero.
296 +    atypeMaxCutoff = 0.0_dp
297 +    do i = 1, nAtypes
298 +       if (SimHasAtype(i)) then    
299 +          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
300 +          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
301 +          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
302 +          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
303 +          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
304 +          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
305 +          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
306 +          
307 +
308 +          if (haveDefaultCutoffs) then
309 +             atypeMaxCutoff(i) = defaultRcut
310 +          else
311 +             if (i_is_LJ) then          
312 +                thisRcut = getSigma(i) * 2.5_dp
313 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314 +             endif
315 +             if (i_is_Elect) then
316 +                thisRcut = defaultRcut
317 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318 +             endif
319 +             if (i_is_Sticky) then
320 +                thisRcut = getStickyCut(i)
321 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322 +             endif
323 +             if (i_is_StickyP) then
324 +                thisRcut = getStickyPowerCut(i)
325 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326 +             endif
327 +             if (i_is_GB) then
328 +                thisRcut = getGayBerneCut(i)
329 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330 +             endif
331 +             if (i_is_EAM) then
332 +                thisRcut = getEAMCut(i)
333 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334 +             endif
335 +             if (i_is_Shape) then
336 +                thisRcut = getShapeCut(i)
337 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338 +             endif
339 +          endif
340 +          
341 +          
342 +          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
343 +             biggestAtypeCutoff = atypeMaxCutoff(i)
344 +          endif
345 +
346 +       endif
347 +    enddo
348 +  
349 +
350 +    
351 +    istart = 1
352 +    jstart = 1
353 + #ifdef IS_MPI
354 +    iend = nGroupsInRow
355 +    jend = nGroupsInCol
356 + #else
357 +    iend = nGroups
358 +    jend = nGroups
359 + #endif
360 +    
361 +    !! allocate the groupToGtype and gtypeMaxCutoff here.
362 +    if(.not.allocated(groupToGtypeRow)) then
363 +     !  allocate(groupToGtype(iend))
364 +       allocate(groupToGtypeRow(iend))
365 +    else
366 +       deallocate(groupToGtypeRow)
367 +       allocate(groupToGtypeRow(iend))
368 +    endif
369 +    if(.not.allocated(groupMaxCutoffRow)) then
370 +       allocate(groupMaxCutoffRow(iend))
371 +    else
372 +       deallocate(groupMaxCutoffRow)
373 +       allocate(groupMaxCutoffRow(iend))
374 +    end if
375 +
376 +    if(.not.allocated(gtypeMaxCutoffRow)) then
377 +       allocate(gtypeMaxCutoffRow(iend))
378 +    else
379 +       deallocate(gtypeMaxCutoffRow)
380 +       allocate(gtypeMaxCutoffRow(iend))
381 +    endif
382 +
383 +
384 + #ifdef IS_MPI
385 +       ! We only allocate new storage if we are in MPI because Ncol /= Nrow
386 +    if(.not.associated(groupToGtypeCol)) then
387 +       allocate(groupToGtypeCol(jend))
388 +    else
389 +       deallocate(groupToGtypeCol)
390 +       allocate(groupToGtypeCol(jend))
391 +    end if
392 +
393 +    if(.not.associated(groupToGtypeCol)) then
394 +       allocate(groupToGtypeCol(jend))
395 +    else
396 +       deallocate(groupToGtypeCol)
397 +       allocate(groupToGtypeCol(jend))
398 +    end if
399 +    if(.not.associated(gtypeMaxCutoffCol)) then
400 +       allocate(gtypeMaxCutoffCol(jend))
401 +    else
402 +       deallocate(gtypeMaxCutoffCol)      
403 +       allocate(gtypeMaxCutoffCol(jend))
404 +    end if
405 +
406 +       groupMaxCutoffCol = 0.0_dp
407 +       gtypeMaxCutoffCol = 0.0_dp
408 +
409 + #endif
410 +       groupMaxCutoffRow = 0.0_dp
411 +       gtypeMaxCutoffRow = 0.0_dp
412 +
413 +
414 +    !! first we do a single loop over the cutoff groups to find the
415 +    !! largest cutoff for any atypes present in this group.  We also
416 +    !! create gtypes at this point.
417 +    
418 +    tol = 1.0d-6
419 +    nGroupTypesRow = 0
420 +
421 +    do i = istart, iend      
422 +       n_in_i = groupStartRow(i+1) - groupStartRow(i)
423 +       groupMaxCutoffRow(i) = 0.0_dp
424 +       do ia = groupStartRow(i), groupStartRow(i+1)-1
425 +          atom1 = groupListRow(ia)
426 + #ifdef IS_MPI
427 +          me_i = atid_row(atom1)
428 + #else
429 +          me_i = atid(atom1)
430 + #endif          
431 +          if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
432 +             groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
433 +          endif          
434 +       enddo
435 +
436 +       if (nGroupTypesRow.eq.0) then
437 +          nGroupTypesRow = nGroupTypesRow + 1
438 +          gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
439 +          groupToGtypeRow(i) = nGroupTypesRow
440 +       else
441 +          GtypeFound = .false.
442 +          do g = 1, nGroupTypesRow
443 +             if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
444 +                groupToGtypeRow(i) = g
445 +                GtypeFound = .true.
446 +             endif
447 +          enddo
448 +          if (.not.GtypeFound) then            
449 +             nGroupTypesRow = nGroupTypesRow + 1
450 +             gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
451 +             groupToGtypeRow(i) = nGroupTypesRow
452 +          endif
453 +       endif
454 +    enddo    
455 +
456 + #ifdef IS_MPI
457 +    do j = jstart, jend      
458 +       n_in_j = groupStartCol(j+1) - groupStartCol(j)
459 +       groupMaxCutoffCol(j) = 0.0_dp
460 +       do ja = groupStartCol(j), groupStartCol(j+1)-1
461 +          atom1 = groupListCol(ja)
462 +
463 +          me_j = atid_col(atom1)
464 +
465 +          if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
466 +             groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
467 +          endif          
468 +       enddo
469 +
470 +       if (nGroupTypesCol.eq.0) then
471 +          nGroupTypesCol = nGroupTypesCol + 1
472 +          gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
473 +          groupToGtypeCol(j) = nGroupTypesCol
474 +       else
475 +          GtypeFound = .false.
476 +          do g = 1, nGroupTypesCol
477 +             if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
478 +                groupToGtypeCol(j) = g
479 +                GtypeFound = .true.
480 +             endif
481 +          enddo
482 +          if (.not.GtypeFound) then            
483 +             nGroupTypesCol = nGroupTypesCol + 1
484 +             gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
485 +             groupToGtypeCol(j) = nGroupTypesCol
486 +          endif
487 +       endif
488 +    enddo    
489 +
490 + #else
491 + ! Set pointers to information we just found
492 +    nGroupTypesCol = nGroupTypesRow
493 +    groupToGtypeCol => groupToGtypeRow
494 +    gtypeMaxCutoffCol => gtypeMaxCutoffRow
495 +    groupMaxCutoffCol => groupMaxCutoffRow
496 + #endif
497 +
498 +
499 +
500 +
501 +
502 +    !! allocate the gtypeCutoffMap here.
503 +    allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
504 +    !! then we do a double loop over all the group TYPES to find the cutoff
505 +    !! map between groups of two types
506 +    tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
507 +
508 +    do i = 1, nGroupTypesRow
509 +       do j = 1, nGroupTypesCol
510 +      
511 +          select case(cutoffPolicy)
512 +          case(TRADITIONAL_CUTOFF_POLICY)
513 +             thisRcut = tradRcut
514 +          case(MIX_CUTOFF_POLICY)
515 +             thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
516 +          case(MAX_CUTOFF_POLICY)
517 +             thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
518 +          case default
519 +             call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
520 +             return
521 +          end select
522 +          gtypeCutoffMap(i,j)%rcut = thisRcut
523 +          gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
524 +          skin = defaultRlist - defaultRcut
525 +          listSkin = skin ! set neighbor list skin thickness
526 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
527 +
528 +          ! sanity check
529 +
530 +          if (haveDefaultCutoffs) then
531 +             if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
532 +                call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
533 +             endif
534 +          endif
535 +       enddo
536 +    enddo
537 +    if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
538 +    if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
539 +    if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
540 + #ifdef IS_MPI
541 +    if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
542 +    if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
543 + #endif
544 +    groupMaxCutoffCol => null()
545 +    gtypeMaxCutoffCol => null()
546 +    
547 +    haveGtypeCutoffMap = .true.
548 +   end subroutine createGtypeCutoffMap
549 +
550 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
551 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
552 +     integer, intent(in) :: cutPolicy
553 +
554 +     defaultRcut = defRcut
555 +     defaultRsw = defRsw
556 +     defaultRlist = defRlist
557 +     cutoffPolicy = cutPolicy
558 +
559 +     haveDefaultCutoffs = .true.
560 +   end subroutine setDefaultCutoffs
561 +
562 +   subroutine setCutoffPolicy(cutPolicy)
563 +
564 +     integer, intent(in) :: cutPolicy
565 +     cutoffPolicy = cutPolicy
566 +     call createGtypeCutoffMap()
567 +   end subroutine setCutoffPolicy
568 +    
569 +    
570    subroutine setSimVariables()
571      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()
572      SIM_uses_EAM = SimUsesEAM()
233 –    SIM_uses_Shapes = SimUsesShapes()
234 –    SIM_uses_FLARB = SimUsesFLARB()
235 –    SIM_uses_RF = SimUsesRF()
573      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
574      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
575      SIM_uses_PBC = SimUsesPBC()
# Line 249 | Line 586 | contains
586  
587      error = 0
588  
589 <    if (.not. havePropertyMap) then
589 >    if (.not. haveInteractionHash) then      
590 >       myStatus = 0      
591 >       call createInteractionHash(myStatus)      
592 >       if (myStatus .ne. 0) then
593 >          write(default_error, *) 'createInteractionHash failed in doForces!'
594 >          error = -1
595 >          return
596 >       endif
597 >    endif
598  
599 <       myStatus = 0
600 <
601 <       call createPropertyMap(myStatus)
257 <
599 >    if (.not. haveGtypeCutoffMap) then        
600 >       myStatus = 0      
601 >       call createGtypeCutoffMap(myStatus)      
602         if (myStatus .ne. 0) then
603 <          write(default_error, *) 'createPropertyMap failed in doForces!'
603 >          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
604            error = -1
605            return
606         endif
# Line 266 | Line 610 | contains
610         call setSimVariables()
611      endif
612  
613 <    if (.not. haveRlist) then
614 <       write(default_error, *) 'rList has not been set in doForces!'
615 <       error = -1
616 <       return
617 <    endif
613 >  !  if (.not. haveRlist) then
614 >  !     write(default_error, *) 'rList has not been set in doForces!'
615 >  !     error = -1
616 >  !     return
617 >  !  endif
618  
619      if (.not. haveNeighborList) then
620         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 295 | Line 639 | contains
639    end subroutine doReadyCheck
640  
641  
642 <  subroutine init_FF(use_RF_c, thisStat)
642 >  subroutine init_FF(thisESM, thisStat)
643  
644 <    logical, intent(in) :: use_RF_c
301 <
644 >    integer, intent(in) :: thisESM
645      integer, intent(out) :: thisStat  
646      integer :: my_status, nMatches
647      integer, pointer :: MatchList(:) => null()
# Line 307 | Line 650 | contains
650      !! assume things are copacetic, unless they aren't
651      thisStat = 0
652  
653 <    !! Fortran's version of a cast:
311 <    FF_uses_RF = use_RF_c
653 >    electrostaticSummationMethod = thisESM
654  
655      !! init_FF is called *after* all of the atom types have been
656      !! defined in atype_module using the new_atype subroutine.
# Line 317 | Line 659 | contains
659      !! interactions are used by the force field.    
660  
661      FF_uses_DirectionalAtoms = .false.
320 –    FF_uses_LennardJones = .false.
321 –    FF_uses_Electrostatics = .false.
322 –    FF_uses_Charges = .false.    
662      FF_uses_Dipoles = .false.
324 –    FF_uses_Sticky = .false.
325 –    FF_uses_StickyPower = .false.
663      FF_uses_GayBerne = .false.
664      FF_uses_EAM = .false.
328 –    FF_uses_Shapes = .false.
329 –    FF_uses_FLARB = .false.
665  
666      call getMatchingElementList(atypes, "is_Directional", .true., &
667           nMatches, MatchList)
668      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
669  
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 –
670      call getMatchingElementList(atypes, "is_Dipole", .true., &
671           nMatches, MatchList)
672 <    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
672 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
673      
674      call getMatchingElementList(atypes, "is_GayBerne", .true., &
675           nMatches, MatchList)
676 <    if (nMatches .gt. 0) then
385 <       FF_uses_GayBerne = .true.
386 <       FF_uses_DirectionalAtoms = .true.
387 <    endif
676 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
677  
678      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
679      if (nMatches .gt. 0) FF_uses_EAM = .true.
391 –
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
680  
399 –    call getMatchingElementList(atypes, "is_FLARB", .true., &
400 –         nMatches, MatchList)
401 –    if (nMatches .gt. 0) FF_uses_FLARB = .true.
681  
403 –    !! Assume sanity (for the sake of argument)
682      haveSaneForceField = .true.
683  
684 <    !! check to make sure the FF_uses_RF setting makes sense
684 >    !! check to make sure the reaction field setting makes sense
685  
686 <    if (FF_uses_dipoles) then
687 <       if (FF_uses_RF) then
686 >    if (FF_uses_Dipoles) then
687 >       if (electrostaticSummationMethod == REACTION_FIELD) then
688            dielect = getDielect()
689            call initialize_rf(dielect)
690         endif
691      else
692 <       if (FF_uses_RF) then          
692 >       if (electrostaticSummationMethod == REACTION_FIELD) then
693            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
694            thisStat = -1
695            haveSaneForceField = .false.
# Line 419 | Line 697 | contains
697         endif
698      endif
699  
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 –
700      if (FF_uses_EAM) then
701         call init_EAM_FF(my_status)
702         if (my_status /= 0) then
# Line 446 | Line 714 | contains
714            haveSaneForceField = .false.
715            return
716         endif
449 –    endif
450 –
451 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
717      endif
718  
719      if (.not. haveNeighborList) then
# Line 514 | Line 779 | contains
779      integer :: localError
780      integer :: propPack_i, propPack_j
781      integer :: loopStart, loopEnd, loop
782 +    integer :: iHash
783 +  
784  
518 –    real(kind=dp) :: listSkin = 1.0  
519 –
785      !! initialize local variables  
786  
787   #ifdef IS_MPI
# Line 633 | Line 898 | contains
898               endif
899  
900   #ifdef IS_MPI
901 +             me_j = atid_col(j)
902               call get_interatomic_vector(q_group_Row(:,i), &
903                    q_group_Col(:,j), d_grp, rgrpsq)
904   #else
905 +             me_j = atid(j)
906               call get_interatomic_vector(q_group(:,i), &
907                    q_group(:,j), d_grp, rgrpsq)
908 < #endif
908 > #endif      
909  
910 <             if (rgrpsq < rlistsq) then
910 >             if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
911                  if (update_nlist) then
912                     nlist = nlist + 1
913  
# Line 761 | Line 1028 | contains
1028                  endif
1029               end if
1030            enddo
1031 +
1032         enddo outer
1033  
1034         if (update_nlist) then
# Line 840 | Line 1108 | contains
1108  
1109      if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1110  
1111 <       if (FF_uses_RF .and. SIM_uses_RF) then
1111 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1112  
1113   #ifdef IS_MPI
1114            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 858 | Line 1126 | contains
1126   #else
1127               me_i = atid(i)
1128   #endif
1129 +             iHash = InteractionHash(me_i,me_j)
1130 +            
1131 +             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1132  
862 –             if (PropertyMap(me_i)%is_Dipole) then
863 –
1133                  mu_i = getDipoleMoment(me_i)
1134  
1135                  !! The reaction field needs to include a self contribution
# Line 923 | Line 1192 | contains
1192      real ( kind = dp ), intent(inout) :: rijsq
1193      real ( kind = dp )                :: r
1194      real ( kind = dp ), intent(inout) :: d(3)
926 –    real ( kind = dp ) :: ebalance
1195      integer :: me_i, me_j
1196  
1197 +    integer :: iHash
1198 +
1199      r = sqrt(rijsq)
1200      vpair = 0.0d0
1201      fpair(1:3) = 0.0d0
# Line 938 | Line 1208 | contains
1208      me_j = atid(j)
1209   #endif
1210  
1211 <    !    write(*,*) i, j, me_i, me_j
1211 >    iHash = InteractionHash(me_i, me_j)
1212  
1213 <    if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1213 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1214 >       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1215 >    endif
1216  
1217 <       if ( PropertyMap(me_i)%is_LennardJones .and. &
1218 <            PropertyMap(me_j)%is_LennardJones ) then
1219 <          call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1217 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1218 >       call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1219 >            pot, eFrame, f, t, do_pot)
1220 >
1221 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1222 >
1223 >          ! CHECK ME (RF needs to know about all electrostatic types)
1224 >          call accumulate_rf(i, j, r, eFrame, sw)
1225 >          call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1226         endif
1227  
1228      endif
1229  
1230 <    if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1230 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1231 >       call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1232 >            pot, A, f, t, do_pot)
1233 >    endif
1234  
1235 <       if (PropertyMap(me_i)%is_Electrostatic .and. &
1236 <            PropertyMap(me_j)%is_Electrostatic) then
1237 <          call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1238 <               pot, eFrame, f, t, do_pot, ebalance)
958 <       endif
1235 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1236 >       call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1237 >            pot, A, f, t, do_pot)
1238 >    endif
1239  
1240 <       if (FF_uses_dipoles .and. SIM_uses_dipoles) then      
1241 <          if ( PropertyMap(me_i)%is_Dipole .and. &
1242 <               PropertyMap(me_j)%is_Dipole) then
1243 <             if (FF_uses_RF .and. SIM_uses_RF) then
1244 <                call accumulate_rf(i, j, r, eFrame, sw)
1245 <                call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1246 <             endif
1247 <          endif
968 <       endif
1240 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1241 >       call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1242 >            pot, A, f, t, do_pot)
1243 >    endif
1244 >    
1245 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1246 > !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1247 > !           pot, A, f, t, do_pot)
1248      endif
1249  
1250 <
1251 <    if (FF_uses_Sticky .and. SIM_uses_sticky) then
1252 <
974 <       if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
975 <          call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976 <               pot, A, f, t, do_pot)
977 <       endif
978 <
1250 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1251 >       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1252 >            do_pot)
1253      endif
1254  
1255 <    if (FF_uses_StickyPower .and. SIM_uses_stickypower) then
1256 <       if ( PropertyMap(me_i)%is_StickyPower .and. &
1257 <            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, ebalance)
986 <       endif
1255 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1256 >       call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1257 >            pot, A, f, t, do_pot)
1258      endif
988 –    
989 –    if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1259  
1260 <       if ( PropertyMap(me_i)%is_GayBerne .and. &
1261 <            PropertyMap(me_j)%is_GayBerne) then
1262 <          call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
994 <               pot, A, f, t, do_pot)
995 <       endif
996 <
1260 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1261 >       call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1262 >            pot, A, f, t, do_pot)
1263      endif
1264 <
999 <    if (FF_uses_EAM .and. SIM_uses_EAM) then
1000 <
1001 <       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 <
1006 <    endif
1007 <
1008 <
1009 <    !    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1010 <
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
1024 <    endif
1025 <
1264 >    
1265    end subroutine do_pair
1266  
1267    subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
# Line 1040 | Line 1279 | contains
1279      real ( kind = dp )                :: r, rc
1280      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1281  
1282 <    logical :: is_EAM_i, is_EAM_j
1282 >    integer :: me_i, me_j, iHash
1283  
1045 –    integer :: me_i, me_j
1046 –
1047 –
1284      r = sqrt(rijsq)
1049 –    if (SIM_uses_molecular_cutoffs) then
1050 –       rc = sqrt(rcijsq)
1051 –    else
1052 –       rc = r
1053 –    endif
1285  
1055 –
1286   #ifdef IS_MPI  
1287      me_i = atid_row(i)
1288      me_j = atid_col(j)  
# Line 1061 | Line 1291 | contains
1291      me_j = atid(j)  
1292   #endif
1293  
1294 <    if (FF_uses_EAM .and. SIM_uses_EAM) then
1294 >    iHash = InteractionHash(me_i, me_j)
1295  
1296 <       if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1296 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1297              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1068 –
1298      endif
1299 <
1299 >    
1300    end subroutine do_prepair
1301  
1302  
# Line 1261 | Line 1490 | contains
1490  
1491    function FF_UsesDirectionalAtoms() result(doesit)
1492      logical :: doesit
1493 <    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
1493 >    doesit = FF_uses_DirectionalAtoms
1494    end function FF_UsesDirectionalAtoms
1495  
1496    function FF_RequiresPrepairCalc() result(doesit)
# Line 1273 | Line 1500 | contains
1500  
1501    function FF_RequiresPostpairCalc() result(doesit)
1502      logical :: doesit
1503 <    doesit = FF_uses_RF
1503 >    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1504    end function FF_RequiresPostpairCalc
1505  
1506   #ifdef PROFILE

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