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Comparing trunk/OOPSE/libmdtools/simulation_module.F90 (file contents):
Revision 569 by mmeineke, Tue Jul 1 21:33:45 2003 UTC vs.
Revision 1138 by gezelter, Wed Apr 28 21:39:22 2004 UTC

# Line 16 | Line 16 | module simulation
16   #define __FORTRAN90
17   #include "fSimulation.h"
18  
19 <  type (simtype), public :: thisSim
19 >  type (simtype), public, save :: thisSim
20  
21    logical, save :: simulation_setup_complete = .false.
22  
# Line 27 | Line 27 | module simulation
27    integer, allocatable, dimension(:), public :: excludesGlobal
28    integer, allocatable, dimension(:), public :: molMembershipList
29  
30 –  real(kind=dp), save :: rcut2 = 0.0_DP
31 –  real(kind=dp), save :: rcut6 = 0.0_DP
32 –  real(kind=dp), save :: rlist2 = 0.0_DP
30    real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv
31 <  logical, save :: boxIsOrthorhombic
31 >  logical, public, save :: boxIsOrthorhombic
32    
33    public :: SimulationSetup
34    public :: getNlocal
35    public :: setBox
39 –  public :: setRcut
40 –  public :: getRcut
41 –  public :: getRlist
42 –  public :: getRrf
43 –  public :: getRt
36    public :: getDielect
37    public :: SimUsesPBC
38    public :: SimUsesLJ
39 +  public :: SimUsesCharges
40    public :: SimUsesDipoles
41    public :: SimUsesSticky
42    public :: SimUsesRF
# Line 52 | Line 45 | module simulation
45    public :: SimRequiresPrepairCalc
46    public :: SimRequiresPostpairCalc
47    public :: SimUsesDirectionalAtoms
48 +  public :: SimUsesMolecularCutoffs
49    
50   contains
51    
# Line 88 | Line 82 | contains
82      nGlobal = CnGlobal
83  
84      thisSim = setThisSim
91 –    rcut2 = thisSim%rcut * thisSim%rcut
92 –    rcut6 = rcut2 * rcut2 * rcut2
93 –    rlist2 = thisSim%rlist * thisSim%rlist
94 –    box = thisSim%box
85  
86      nExcludes_Global = CnGlobalExcludes
87      nExcludes_Local = CnLocalExcludes
# Line 154 | Line 144 | contains
144         deallocate(c_idents_Row)
145      endif
146      
147 < #else
147 > #endif
148 >
149 > ! We build the local atid's for both mpi and nonmpi
150      do i = 1, nLocal
151        
152         me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
153         atid(i) = me
154    
155      enddo
164 – #endif
156  
157  
158  
159 +
160      do i = 1, nExcludes_Local
161         excludesLocal(1,i) = CexcludesLocal(1,i)
162         excludesLocal(2,i) = CexcludesLocal(2,i)
# Line 183 | Line 175 | contains
175    end subroutine SimulationSetup
176    
177    subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic)
178 <    real(kind=dp), dimension(3,3) :: cHmat, cHamtInv
178 >    real(kind=dp), dimension(3,3) :: cHmat, cHmatInv
179      integer :: cBoxIsOrthorhombic
180      integer :: smallest, status, i
181 <
181 >    
182      Hmat = cHmat
183      HmatInv = cHmatInv
184 <    if(cBoxisOrthorhombic .eq. 0 )then
184 >    if (cBoxIsOrthorhombic .eq. 0 ) then
185         boxIsOrthorhombic = .false.
186 <    else boxIsOrthorhombic = .true.
186 >    else
187 >       boxIsOrthorhombic = .true.
188      endif
189      
197 –
190      return    
191    end subroutine setBox
200 –
201 –  subroutine setRcut(new_rcut, status)
202 –    real(kind = dp) :: new_rcut
203 –    integer :: myStatus, status
204 –    thisSim%rcut = new_rcut
205 –    rcut2 = thisSim%rcut * thisSim%rcut
206 –    rcut6 = rcut2 * rcut2 * rcut2
207 –    status = 0
208 –    return
209 –  end subroutine setRcut
210 –    
211 –  subroutine getRcut(thisrcut,rc2,rc6,status)
212 –    real( kind = dp ), intent(out) :: thisrcut
213 –    real( kind = dp ), intent(out), optional :: rc2
214 –    real( kind = dp ), intent(out), optional :: rc6
215 –    integer, optional :: status
216 –
217 –    if (present(status)) status = 0
218 –    
219 –    if (.not.simulation_setup_complete ) then
220 –       if (present(status)) status = -1
221 –       return
222 –    end if
223 –    
224 –    thisrcut = thisSim%rcut
225 –    if(present(rc2)) rc2 = rcut2
226 –    if(present(rc6)) rc6 = rcut6
227 –  end subroutine getRcut
228 –  
229 –  subroutine getRlist(thisrlist,rl2,status)
230 –    real( kind = dp ), intent(out) :: thisrlist
231 –    real( kind = dp ), intent(out), optional :: rl2
192  
233 –    integer, optional :: status
234 –
235 –    if (present(status)) status = 0
236 –
237 –    if (.not.simulation_setup_complete ) then
238 –       if (present(status)) status = -1
239 –       return
240 –    end if
241 –    
242 –    thisrlist = thisSim%rlist
243 –    if(present(rl2)) rl2 = rlist2
244 –  end subroutine getRlist
245 –
246 –  function getRrf() result(rrf)
247 –    real( kind = dp ) :: rrf
248 –    rrf = thisSim%rrf
249 –    write(*,*) 'getRrf = ', rrf, thisSim%rrf
250 –  end function getRrf
251 –  
252 –  function getRt() result(rt)
253 –    real( kind = dp ) :: rt
254 –    rt = thisSim%rt
255 –  end function getRt
256 –
193    function getDielect() result(dielect)
194      real( kind = dp ) :: dielect
195      dielect = thisSim%dielect
# Line 274 | Line 210 | contains
210      doesit = thisSim%SIM_uses_sticky
211    end function SimUsesSticky
212  
213 +  function SimUsesCharges() result(doesit)
214 +    logical :: doesit
215 +    doesit = thisSim%SIM_uses_charges
216 +  end function SimUsesCharges
217 +
218    function SimUsesDipoles() result(doesit)
219      logical :: doesit
220      doesit = thisSim%SIM_uses_dipoles
# Line 300 | Line 241 | contains
241           thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF
242    end function SimUsesDirectionalAtoms
243  
244 +  function SimUsesMolecularCutoffs() result(doesit)
245 +    logical :: doesit
246 +    doesit = thisSim%SIM_uses_molecular_cutoffs
247 +  end function SimUsesMolecularCutoffs
248 +
249    function SimRequiresPrepairCalc() result(doesit)
250      logical :: doesit
251      doesit = thisSim%SIM_uses_EAM

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