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root/group/trunk/OOPSE/libmdtools/simulation_module.F90
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Comparing trunk/OOPSE/libmdtools/simulation_module.F90 (file contents):
Revision 491 by mmeineke, Fri Apr 11 18:46:37 2003 UTC vs.
Revision 1150 by gezelter, Fri May 7 21:35:05 2004 UTC

# Line 6 | Line 6 | module simulation
6    use force_globals
7    use vector_class
8    use atype_module
9 +  use switcheroo
10   #ifdef IS_MPI
11    use mpiSimulation
12   #endif
# Line 15 | Line 16 | module simulation
16  
17   #define __FORTRAN90
18   #include "fSimulation.h"
19 + #include "fSwitchingFunction.h"
20  
21 <  type (simtype), public :: thisSim
21 >  type (simtype), public, save :: thisSim
22  
23    logical, save :: simulation_setup_complete = .false.
24  
25    integer, public, save :: nLocal, nGlobal
26 +  integer, public, save :: nGroup, nGroupGlobal
27    integer, public, save :: nExcludes_Global = 0
28    integer, public, save :: nExcludes_Local = 0
29    integer, allocatable, dimension(:,:), public :: excludesLocal
30    integer, allocatable, dimension(:), public :: excludesGlobal
31    integer, allocatable, dimension(:), public :: molMembershipList
32 +  integer, allocatable, dimension(:), public :: groupList
33 +  integer, allocatable, dimension(:), public :: groupStart
34 +  real(kind=dp), allocatable, dimension(:), public :: mfact
35  
36 <  real(kind=dp), save :: rcut2 = 0.0_DP
37 <  real(kind=dp), save :: rcut6 = 0.0_DP
32 <  real(kind=dp), save :: rlist2 = 0.0_DP
33 <  real(kind=dp), public, dimension(3), save :: box
34 <
36 >  real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv
37 >  logical, public, save :: boxIsOrthorhombic
38    
39    public :: SimulationSetup
40    public :: getNlocal
41    public :: setBox
39 –  public :: setBox_3d
40 –  public :: getBox
41 –  public :: setRcut
42 –  public :: getRcut
43 –  public :: getRlist
44 –  public :: getRrf
45 –  public :: getRt
42    public :: getDielect
43    public :: SimUsesPBC
44    public :: SimUsesLJ
45 +  public :: SimUsesCharges
46    public :: SimUsesDipoles
47    public :: SimUsesSticky
48    public :: SimUsesRF
# Line 54 | Line 51 | module simulation
51    public :: SimRequiresPrepairCalc
52    public :: SimRequiresPostpairCalc
53    public :: SimUsesDirectionalAtoms
57 –
58 –  interface getBox
59 –     module procedure getBox_3d
60 –     module procedure getBox_1d
61 –  end interface
54    
63 –  interface setBox
64 –     module procedure setBox_3d
65 –     module procedure setBox_1d
66 –  end interface
67 –  
55   contains
56    
57    subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, &
58         CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, &
59 <       CmolMembership, &
59 >       CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, &
60         status)    
61  
62      type (simtype) :: setThisSim
# Line 84 | Line 71 | contains
71      !!  Result status, success = 0, status = -1
72      integer, intent(out) :: status
73      integer :: i, me, thisStat, alloc_stat, myNode
74 +    integer :: gStart, gEnd, groupSize, biggestGroupSize, ia
75 +
76 +    !! mass factors used for molecular cutoffs
77 +    real ( kind = dp ), dimension(CnLocal) :: Cmfact
78 +    integer, intent(in):: CnGroup
79 +    integer, dimension(CnLocal),intent(in) :: CgroupList
80 +    integer, dimension(CnGroup),intent(in) :: CgroupStart
81 +
82   #ifdef IS_MPI
83      integer, allocatable, dimension(:) :: c_idents_Row
84      integer, allocatable, dimension(:) :: c_idents_Col
# Line 98 | Line 93 | contains
93  
94      nLocal = CnLocal
95      nGlobal = CnGlobal
96 +    nGroup = CnGroup
97  
98      thisSim = setThisSim
103 –    rcut2 = thisSim%rcut * thisSim%rcut
104 –    rcut6 = rcut2 * rcut2 * rcut2
105 –    rlist2 = thisSim%rlist * thisSim%rlist
106 –    box = thisSim%box
99  
100      nExcludes_Global = CnGlobalExcludes
101      nExcludes_Local = CnLocalExcludes
# Line 166 | Line 158 | contains
158         deallocate(c_idents_Row)
159      endif
160      
161 < #else
161 > #endif
162 >
163 > ! We build the local atid's for both mpi and nonmpi
164      do i = 1, nLocal
165        
166         me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
167         atid(i) = me
168    
169      enddo
176 – #endif
170  
178 –
179 –
171      do i = 1, nExcludes_Local
172         excludesLocal(1,i) = CexcludesLocal(1,i)
173         excludesLocal(2,i) = CexcludesLocal(2,i)
# Line 188 | Line 179 | contains
179  
180      do i = 1, nGlobal
181         molMemberShipList(i) = CmolMembership(i)
182 <     enddo
182 >    enddo
183 >    
184 >    biggestGroupSize = 0
185 >    do i = 1, nGroup
186 >       groupStart(i) = CgroupStart(i)
187 >       groupSize = 0
188 >       gStart = groupStart(i)      
189 >       if (i .eq. nGroup) then
190 >          gEnd = nLocal
191 >       else
192 >          gEnd = CgroupStart(i+1) - 1
193 >       endif
194 >       do ia = gStart, gEnd
195 >          groupList(ia) = CgroupList(ia)
196 >          groupSize = groupSize + 1
197 >       enddo
198 >       if (groupSize .gt. biggestGroupSize) biggestGroupSize = groupSize      
199 >    enddo
200 >    groupStart(nGroup+1) = nLocal+1
201  
202 +    do i = 1, nLocal
203 +       mfact(i) = Cmfact(i)
204 +    enddo    
205 +    
206      if (status == 0) simulation_setup_complete = .true.
207      
208    end subroutine SimulationSetup
209    
210 <  subroutine setBox_3d(new_box_size)
211 <    real(kind=dp), dimension(3) :: new_box_size
210 >  subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic)
211 >    real(kind=dp), dimension(3,3) :: cHmat, cHmatInv
212 >    integer :: cBoxIsOrthorhombic
213      integer :: smallest, status, i
214 <
215 <    thisSim%box = new_box_size
216 <    box = thisSim%box
217 <
214 >    
215 >    Hmat = cHmat
216 >    HmatInv = cHmatInv
217 >    if (cBoxIsOrthorhombic .eq. 0 ) then
218 >       boxIsOrthorhombic = .false.
219 >    else
220 >       boxIsOrthorhombic = .true.
221 >    endif
222 >    
223      return    
224 <  end subroutine setBox_3d
206 <
207 <  subroutine setBox_1d(dim, new_box_size)
208 <    integer :: dim, status
209 <    real(kind=dp) :: new_box_size
210 <    thisSim%box(dim) = new_box_size
211 <    box(dim) = thisSim%box(dim)
212 <  end subroutine setBox_1d
224 >  end subroutine setBox
225  
214 –  subroutine setRcut(new_rcut, status)
215 –    real(kind = dp) :: new_rcut
216 –    integer :: myStatus, status
217 –    thisSim%rcut = new_rcut
218 –    rcut2 = thisSim%rcut * thisSim%rcut
219 –    rcut6 = rcut2 * rcut2 * rcut2
220 –    status = 0
221 –    return
222 –  end subroutine setRcut
223 –
224 –  function getBox_3d() result(thisBox)
225 –    real( kind = dp ), dimension(3) :: thisBox
226 –    thisBox = thisSim%box
227 –  end function getBox_3d
228 –  
229 –  function getBox_1d(dim) result(thisBox)
230 –    integer, intent(in) :: dim
231 –    real( kind = dp ) :: thisBox
232 –    
233 –    thisBox = thisSim%box(dim)
234 –  end function getBox_1d
235 –    
236 –  subroutine getRcut(thisrcut,rc2,rc6,status)
237 –    real( kind = dp ), intent(out) :: thisrcut
238 –    real( kind = dp ), intent(out), optional :: rc2
239 –    real( kind = dp ), intent(out), optional :: rc6
240 –    integer, optional :: status
241 –
242 –    if (present(status)) status = 0
243 –    
244 –    if (.not.simulation_setup_complete ) then
245 –       if (present(status)) status = -1
246 –       return
247 –    end if
248 –    
249 –    thisrcut = thisSim%rcut
250 –    if(present(rc2)) rc2 = rcut2
251 –    if(present(rc6)) rc6 = rcut6
252 –  end subroutine getRcut
253 –  
254 –  subroutine getRlist(thisrlist,rl2,status)
255 –    real( kind = dp ), intent(out) :: thisrlist
256 –    real( kind = dp ), intent(out), optional :: rl2
257 –
258 –    integer, optional :: status
259 –
260 –    if (present(status)) status = 0
261 –
262 –    if (.not.simulation_setup_complete ) then
263 –       if (present(status)) status = -1
264 –       return
265 –    end if
266 –    
267 –    thisrlist = thisSim%rlist
268 –    if(present(rl2)) rl2 = rlist2
269 –  end subroutine getRlist
270 –
271 –  function getRrf() result(rrf)
272 –    real( kind = dp ) :: rrf
273 –    rrf = thisSim%rrf
274 –    write(*,*) 'getRrf = ', rrf, thisSim%rrf
275 –  end function getRrf
276 –  
277 –  function getRt() result(rt)
278 –    real( kind = dp ) :: rt
279 –    rt = thisSim%rt
280 –  end function getRt
281 –
226    function getDielect() result(dielect)
227      real( kind = dp ) :: dielect
228      dielect = thisSim%dielect
# Line 299 | Line 243 | contains
243      doesit = thisSim%SIM_uses_sticky
244    end function SimUsesSticky
245  
246 +  function SimUsesCharges() result(doesit)
247 +    logical :: doesit
248 +    doesit = thisSim%SIM_uses_charges
249 +  end function SimUsesCharges
250 +
251    function SimUsesDipoles() result(doesit)
252      logical :: doesit
253      doesit = thisSim%SIM_uses_dipoles
# Line 360 | Line 309 | contains
309         thisStat = -1
310         return
311      endif
312 +
313 +    allocate(groupStart(nGroup+1), stat=alloc_stat)
314 +    if (alloc_stat /= 0 ) then
315 +       thisStat = -1
316 +       return
317 +    endif
318 +
319 +    allocate(groupList(nLocal), stat=alloc_stat)
320 +    if (alloc_stat /= 0 ) then
321 +       thisStat = -1
322 +       return
323 +    endif
324 +
325 +    allocate(mfact(nLocal), stat=alloc_stat)
326 +    if (alloc_stat /= 0 ) then
327 +       thisStat = -1
328 +       return
329 +    endif
330      
331    end subroutine InitializeSimGlobals
332    
# Line 367 | Line 334 | contains
334      
335      !We free in the opposite order in which we allocate in.
336  
337 +    if (allocated(mfact)) deallocate(mfact)
338 +    if (allocated(groupList)) deallocate(groupList)    
339 +    if (allocated(groupStart)) deallocate(groupStart)    
340      if (allocated(molMembershipList)) deallocate(molMembershipList)    
341      if (allocated(excludesGlobal)) deallocate(excludesGlobal)
342      if (allocated(excludesLocal)) deallocate(excludesLocal)
343 <
343 >    
344    end subroutine FreeSimGlobals
345 <
345 >  
346    pure function getNlocal() result(n)
347      integer :: n
348      n = nLocal
349    end function getNlocal
380 –
350    
351 +  
352   end module simulation

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