mdtools/libmdCode/simulation_module.F90

!! Fortran interface to C entry plug.

module simulation
  use definitions
  use neighborLists
  use force_globals
  use vector_class
  use atype_module
  use lj
#ifdef IS_MPI
  use mpiSimulation
#endif

  implicit none
  PRIVATE

#define __FORTRAN90
#include "fSimulation.h"

  type (simtype), public :: thisSim

  logical, save :: simulation_setup_complete = .false.

  integer, public, save :: natoms
  integer, public, save :: nExcludes_Global = 0
  integer, public, save :: nExcludes_Local = 0
  integer, allocatable, dimension(:,:), public :: excludesLocal
  integer, allocatable, dimension(:), public :: excludesGlobal

  real(kind=dp), save :: rcut2 = 0.0_DP
  real(kind=dp), save :: rcut6 = 0.0_DP
  real(kind=dp), save :: rlist2 = 0.0_DP
  real(kind=dp), public, dimension(3), save :: box

  
  public :: SimulationSetup
  public :: getNlocal
  public :: setBox
  public :: setBox_3d
  public :: getBox
  public :: setRcut
  public :: getRcut
  public :: getRlist
  public :: getRrf
  public :: getRt
  public :: getDielect
  public :: SimUsesPBC
  public :: SimUsesLJ
  public :: SimUsesDipoles
  public :: SimUsesSticky
  public :: SimUsesRF
  public :: SimUsesGB
  public :: SimUsesEAM
  public :: SimRequiresPrepairCalc
  public :: SimRequiresPostpairCalc
  public :: SimUsesDirectionalAtoms

  interface getBox
     module procedure getBox_3d
     module procedure getBox_1d
  end interface
  
  interface setBox
     module procedure setBox_3d
     module procedure setBox_1d
  end interface
  
contains
  
  subroutine SimulationSetup(setThisSim, nComponents, c_idents, &
       CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, &
       status)    

    type (simtype) :: setThisSim
    integer, intent(inout) :: nComponents
    integer, dimension(nComponents),intent(inout) :: c_idents

    integer :: CnLocalExcludes
    integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal
    integer :: CnGlobalExcludes
    integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal
    !!  Result status, success = 0, status = -1
    integer, intent(out) :: status
    integer :: i, me, thisStat, alloc_stat, myNode
#ifdef IS_MPI
    integer, allocatable, dimension(:) :: c_idents_Row
    integer, allocatable, dimension(:) :: c_idents_Col
    integer :: nrow
    integer :: ncol
#endif  

    simulation_setup_complete = .false.
    status = 0

    ! copy C struct into fortran type
    thisSim = setThisSim
    natoms = nComponents
    rcut2 = thisSim%rcut * thisSim%rcut
    rcut6 = rcut2 * rcut2 * rcut2
    rlist2 = thisSim%rlist * thisSim%rlist
    box = thisSim%box
    nExcludes_Global = CnGlobalExcludes
    nExcludes_Local = CnLocalExcludes

    call InitializeForceGlobals(natoms, thisStat)
    if (thisStat /= 0) then
       status = -1
       return
    endif

    call InitializeSimGlobals(thisStat)
    if (thisStat /= 0) then
       status = -1
       return
    endif

#ifdef IS_MPI
    ! We can only set up forces if mpiSimulation has been setup.
    if (.not. isMPISimSet()) then
       write(default_error,*) "MPI is not set"
       status = -1
       return
    endif
    nrow = getNrow(plan_row)
    ncol = getNcol(plan_col)
    mynode = getMyNode()
    
    allocate(c_idents_Row(nrow),stat=alloc_stat)
    if (alloc_stat /= 0 ) then
       status = -1
       return
    endif

    allocate(c_idents_Col(ncol),stat=alloc_stat)
    if (alloc_stat /= 0 ) then
       status = -1
       return
    endif

    call gather(c_idents, c_idents_Row, plan_row)
    call gather(c_idents, c_idents_Col, plan_col)

    do i = 1, nrow
       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i))
       atid_Row(i) = me
    enddo

    do i = 1, ncol
       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i))
       atid_Col(i) = me
    enddo

    !! free temporary ident arrays
    if (allocated(c_idents_Col)) then
       deallocate(c_idents_Col)
    end if
    if (allocated(c_idents_Row)) then
       deallocate(c_idents_Row)
    endif
    
#else
    do i = 1, nComponents
       
       me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
       atid(i) = me
       
    enddo
#endif

    !! Create neighbor lists
    call expandNeighborList(nComponents, thisStat)
    if (thisStat /= 0) then
       status = -1
       return
    endif

    do i = 1, nExcludes_Local
       excludesLocal(1,i) = CexcludesLocal(1,i)
       excludesLocal(2,i) = CexcludesLocal(2,i)
    enddo
    
    do i = 1, nExcludes_Global
       excludesGlobal(i) = CexcludesGlobal(i)
    enddo
    
    if (status == 0) simulation_setup_complete = .true.
    
  end subroutine SimulationSetup
  
  subroutine setBox_3d(new_box_size)
    real(kind=dp), dimension(3) :: new_box_size
    integer :: smallest, status, i

    thisSim%box = new_box_size
    box = thisSim%box

    smallest = 1
    do i = 2, 3
       if (new_box_size(i) .lt. new_box_size(smallest)) smallest = i
    end do
    if (thisSim%rcut .gt. 0.5_dp * new_box_size(smallest)) &
         call setRcut(0.5_dp * new_box_size(smallest), status)
    return     
  end subroutine setBox_3d

  subroutine setBox_1d(dim, new_box_size)
    integer :: dim, status
    real(kind=dp) :: new_box_size
    thisSim%box(dim) = new_box_size
    box(dim) = thisSim%box(dim)
    if (thisSim%rcut .gt. 0.5_dp * new_box_size) &
         call setRcut(0.5_dp * new_box_size, status)
  end subroutine setBox_1d

  subroutine setRcut(new_rcut, status) 
    real(kind = dp) :: new_rcut
    integer :: myStatus, status
    thisSim%rcut = new_rcut
    rcut2 = thisSim%rcut * thisSim%rcut
    rcut6 = rcut2 * rcut2 * rcut2
    myStatus = 0
    call LJ_new_rcut(new_rcut, myStatus)
    if (myStatus .ne. 0) then
       write(default_error, *) 'LJ module refused our rcut!'
       status = -1
       return
    endif
    status = 0
    return
  end subroutine setRcut

  function getBox_3d() result(thisBox)
    real( kind = dp ), dimension(3) :: thisBox
    thisBox = thisSim%box
  end function getBox_3d
  
  function getBox_1d(dim) result(thisBox)
    integer, intent(in) :: dim
    real( kind = dp ) :: thisBox
    
    thisBox = thisSim%box(dim)
  end function getBox_1d
     
  subroutine getRcut(thisrcut,rc2,rc6,status)
    real( kind = dp ), intent(out) :: thisrcut
    real( kind = dp ), intent(out), optional :: rc2
    real( kind = dp ), intent(out), optional :: rc6
    integer, optional :: status

    if (present(status)) status = 0
    
    if (.not.simulation_setup_complete ) then
       if (present(status)) status = -1
       return
    end if
    
    thisrcut = thisSim%rcut
    if(present(rc2)) rc2 = rcut2
    if(present(rc6)) rc6 = rcut6
  end subroutine getRcut
  
  subroutine getRlist(thisrlist,rl2,status)
    real( kind = dp ), intent(out) :: thisrlist
    real( kind = dp ), intent(out), optional :: rl2

    integer, optional :: status

    if (present(status)) status = 0

    if (.not.simulation_setup_complete ) then
       if (present(status)) status = -1
       return
    end if
    
    thisrlist = thisSim%rlist
    if(present(rl2)) rl2 = rlist2
  end subroutine getRlist

  function getRrf() result(rrf)
    real( kind = dp ) :: rrf
    rrf = thisSim%rrf
  end function getRrf
  
  function getRt() result(rt)
    real( kind = dp ) :: rt
    rt = thisSim%rt
  end function getRt

  function getDielect() result(dielect)
    real( kind = dp ) :: dielect
    dielect = thisSim%dielect
  end function getDielect
       
  function SimUsesPBC() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_PBC
  end function SimUsesPBC

  function SimUsesLJ() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_LJ
  end function SimUsesLJ

  function SimUsesSticky() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_sticky
  end function SimUsesSticky

  function SimUsesDipoles() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_dipoles
  end function SimUsesDipoles

  function SimUsesRF() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_RF
  end function SimUsesRF

  function SimUsesGB() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_GB
  end function SimUsesGB

  function SimUsesEAM() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_EAM
  end function SimUsesEAM

  function SimUsesDirectionalAtoms() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. &
         thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF
  end function SimUsesDirectionalAtoms

  function SimRequiresPrepairCalc() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_EAM
  end function SimRequiresPrepairCalc

  function SimRequiresPostpairCalc() result(doesit)
    logical :: doesit
    doesit = thisSim%SIM_uses_RF
  end function SimRequiresPostpairCalc
  
  subroutine InitializeSimGlobals(thisStat)
    integer, intent(out) :: thisStat
    integer :: alloc_stat
    
    thisStat = 0
    
    call FreeSimGlobals()    
    
    allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat)
    if (alloc_stat /= 0 ) then
       thisStat = -1
       return
    endif
    
    allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat)
    if (alloc_stat /= 0 ) then
       thisStat = -1
       return
    endif
    
  end subroutine InitializeSimGlobals
  
  subroutine FreeSimGlobals()
    
    !We free in the opposite order in which we allocate in.
    
    if (allocated(excludesGlobal)) deallocate(excludesGlobal)
    if (allocated(excludesLocal)) deallocate(excludesLocal)

  end subroutine FreeSimGlobals

  pure function getNlocal() result(nlocal)
    integer :: nlocal
    nlocal = natoms
  end function getNlocal

  
end module simulation
Revision:	368
Committed:	Thu Mar 20 00:02:39 2003 UTC (21 years, 5 months ago) by chuckv
File size:	9757 byte(s)
Log Message:	Fixed bugs. Single version now runs w/o segfault. Still a conservation of energy bug. do_Forces.F90: Fixed pot not being passed to do_pair. neighborLists.F90: Fixed bugs in checkNeighborLists atype_module.F90: Fixed bug with allocating atypes on each new_atype call.Now checks to see if atypes is null, then calles initialize(16). vector_class.F90: Fixed some bugs with how MatchList was being allocated.
#	User	Rev	Content
1	chuckv	290	!! Fortran interface to C entry plug.
2
3	mmeineke	270	module simulation
4	gezelter	325	use definitions
5			use neighborLists
6	gezelter	360	use force_globals
7	gezelter	358	use vector_class
8	gezelter	328	use atype_module
9	gezelter	360	use lj
10	mmeineke	270	#ifdef IS_MPI
11			use mpiSimulation
12			#endif
13
14			implicit none
15			PRIVATE
16
17	mmeineke	285	#define __FORTRAN90
18	gezelter	309	#include "fSimulation.h"
19	mmeineke	270
20			type (simtype), public :: thisSim
21
22	gezelter	325	logical, save :: simulation_setup_complete = .false.
23	mmeineke	270
24	gezelter	361	integer, public, save :: natoms
25	gezelter	330	integer, public, save :: nExcludes_Global = 0
26			integer, public, save :: nExcludes_Local = 0
27	gezelter	360	integer, allocatable, dimension(:,:), public :: excludesLocal
28			integer, allocatable, dimension(:), public :: excludesGlobal
29	gezelter	332
30	gezelter	325	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
33	gezelter	330	real(kind=dp), public, dimension(3), save :: box
34	mmeineke	270
35	gezelter	325
36			public :: SimulationSetup
37	gezelter	361	public :: getNlocal
38	gezelter	360	public :: setBox
39	mmeineke	367	public :: setBox_3d
40	mmeineke	270	public :: getBox
41	gezelter	360	public :: setRcut
42	mmeineke	270	public :: getRcut
43			public :: getRlist
44	gezelter	312	public :: getRrf
45			public :: getRt
46	gezelter	329	public :: getDielect
47	gezelter	325	public :: SimUsesPBC
48			public :: SimUsesLJ
49			public :: SimUsesDipoles
50			public :: SimUsesSticky
51			public :: SimUsesRF
52			public :: SimUsesGB
53			public :: SimUsesEAM
54			public :: SimRequiresPrepairCalc
55			public :: SimRequiresPostpairCalc
56	gezelter	332	public :: SimUsesDirectionalAtoms
57	mmeineke	285
58	mmeineke	270	interface getBox
59			module procedure getBox_3d
60	gezelter	360	module procedure getBox_1d
61	mmeineke	270	end interface
62	gezelter	325
63	gezelter	360	interface setBox
64			module procedure setBox_3d
65			module procedure setBox_1d
66			end interface
67
68	mmeineke	270	contains
69	gezelter	325
70			subroutine SimulationSetup(setThisSim, nComponents, c_idents, &
71	gezelter	332	CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, &
72			status)
73	chuckv	368
74	chuckv	290	type (simtype) :: setThisSim
75	gezelter	325	integer, intent(inout) :: nComponents
76			integer, dimension(nComponents),intent(inout) :: c_idents
77	gezelter	332
78			integer :: CnLocalExcludes
79			integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal
80			integer :: CnGlobalExcludes
81			integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal
82	gezelter	325	!! Result status, success = 0, status = -1
83			integer, intent(out) :: status
84			integer :: i, me, thisStat, alloc_stat, myNode
85			#ifdef IS_MPI
86			integer, allocatable, dimension(:) :: c_idents_Row
87			integer, allocatable, dimension(:) :: c_idents_Col
88			integer :: nrow
89			integer :: ncol
90	gezelter	332	#endif
91	gezelter	325
92			simulation_setup_complete = .false.
93			status = 0
94
95	gezelter	312	! copy C struct into fortran type
96	chuckv	290	thisSim = setThisSim
97	gezelter	325	natoms = nComponents
98			rcut2 = thisSim%rcut * thisSim%rcut
99			rcut6 = rcut2 * rcut2 * rcut2
100			rlist2 = thisSim%rlist * thisSim%rlist
101	gezelter	330	box = thisSim%box
102	gezelter	332	nExcludes_Global = CnGlobalExcludes
103			nExcludes_Local = CnLocalExcludes
104	mmeineke	270
105	gezelter	360	call InitializeForceGlobals(natoms, thisStat)
106	gezelter	332	if (thisStat /= 0) then
107			status = -1
108			return
109			endif
110
111	gezelter	360	call InitializeSimGlobals(thisStat)
112			if (thisStat /= 0) then
113			status = -1
114			return
115			endif
116
117	gezelter	325	#ifdef IS_MPI
118			! We can only set up forces if mpiSimulation has been setup.
119			if (.not. isMPISimSet()) then
120			write(default_error,*) "MPI is not set"
121			status = -1
122			return
123			endif
124			nrow = getNrow(plan_row)
125			ncol = getNcol(plan_col)
126			mynode = getMyNode()
127
128			allocate(c_idents_Row(nrow),stat=alloc_stat)
129			if (alloc_stat /= 0 ) then
130			status = -1
131			return
132			endif
133	mmeineke	270
134	gezelter	325	allocate(c_idents_Col(ncol),stat=alloc_stat)
135			if (alloc_stat /= 0 ) then
136			status = -1
137			return
138			endif
139
140			call gather(c_idents, c_idents_Row, plan_row)
141			call gather(c_idents, c_idents_Col, plan_col)
142
143			do i = 1, nrow
144			me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i))
145			atid_Row(i) = me
146			enddo
147
148			do i = 1, ncol
149			me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i))
150			atid_Col(i) = me
151			enddo
152
153			!! free temporary ident arrays
154			if (allocated(c_idents_Col)) then
155			deallocate(c_idents_Col)
156			end if
157			if (allocated(c_idents_Row)) then
158			deallocate(c_idents_Row)
159			endif
160
161			#else
162			do i = 1, nComponents
163
164			me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
165			atid(i) = me
166
167			enddo
168			#endif
169
170			!! Create neighbor lists
171			call expandNeighborList(nComponents, thisStat)
172			if (thisStat /= 0) then
173			status = -1
174			return
175			endif
176	gezelter	332
177			do i = 1, nExcludes_Local
178			excludesLocal(1,i) = CexcludesLocal(1,i)
179			excludesLocal(2,i) = CexcludesLocal(2,i)
180			enddo
181	gezelter	325
182	gezelter	332	do i = 1, nExcludes_Global
183			excludesGlobal(i) = CexcludesGlobal(i)
184			enddo
185
186	gezelter	325	if (status == 0) simulation_setup_complete = .true.
187	gezelter	332
188	gezelter	325	end subroutine SimulationSetup
189
190	gezelter	360	subroutine setBox_3d(new_box_size)
191	mmeineke	270	real(kind=dp), dimension(3) :: new_box_size
192	gezelter	360	integer :: smallest, status, i
193
194	mmeineke	270	thisSim%box = new_box_size
195	gezelter	330	box = thisSim%box
196	mmeineke	270
197	gezelter	360	smallest = 1
198			do i = 2, 3
199			if (new_box_size(i) .lt. new_box_size(smallest)) smallest = i
200			end do
201			if (thisSim%rcut .gt. 0.5_dp * new_box_size(smallest)) &
202			call setRcut(0.5_dp * new_box_size(smallest), status)
203			return
204			end subroutine setBox_3d
205
206			subroutine setBox_1d(dim, new_box_size)
207			integer :: dim, status
208			real(kind=dp) :: new_box_size
209			thisSim%box(dim) = new_box_size
210			box(dim) = thisSim%box(dim)
211			if (thisSim%rcut .gt. 0.5_dp * new_box_size) &
212			call setRcut(0.5_dp * new_box_size, status)
213			end subroutine setBox_1d
214
215			subroutine setRcut(new_rcut, status)
216			real(kind = dp) :: new_rcut
217			integer :: myStatus, status
218			thisSim%rcut = new_rcut
219			rcut2 = thisSim%rcut * thisSim%rcut
220			rcut6 = rcut2 * rcut2 * rcut2
221			myStatus = 0
222			call LJ_new_rcut(new_rcut, myStatus)
223			if (myStatus .ne. 0) then
224			write(default_error, *) 'LJ module refused our rcut!'
225			status = -1
226			return
227			endif
228			status = 0
229			return
230			end subroutine setRcut
231
232	mmeineke	270	function getBox_3d() result(thisBox)
233			real( kind = dp ), dimension(3) :: thisBox
234			thisBox = thisSim%box
235			end function getBox_3d
236	gezelter	360
237			function getBox_1d(dim) result(thisBox)
238	mmeineke	270	integer, intent(in) :: dim
239			real( kind = dp ) :: thisBox
240	gezelter	312
241	mmeineke	270	thisBox = thisSim%box(dim)
242	gezelter	360	end function getBox_1d
243	gezelter	312
244	gezelter	325	subroutine getRcut(thisrcut,rc2,rc6,status)
245	mmeineke	270	real( kind = dp ), intent(out) :: thisrcut
246	gezelter	325	real( kind = dp ), intent(out), optional :: rc2
247			real( kind = dp ), intent(out), optional :: rc6
248	mmeineke	270	integer, optional :: status
249
250			if (present(status)) status = 0
251	gezelter	325
252			if (.not.simulation_setup_complete ) then
253	mmeineke	270	if (present(status)) status = -1
254			return
255			end if
256
257			thisrcut = thisSim%rcut
258	gezelter	325	if(present(rc2)) rc2 = rcut2
259			if(present(rc6)) rc6 = rcut6
260	mmeineke	270	end subroutine getRcut
261
262	gezelter	325	subroutine getRlist(thisrlist,rl2,status)
263	mmeineke	270	real( kind = dp ), intent(out) :: thisrlist
264	gezelter	325	real( kind = dp ), intent(out), optional :: rl2
265	mmeineke	270
266			integer, optional :: status
267
268			if (present(status)) status = 0
269
270	gezelter	325	if (.not.simulation_setup_complete ) then
271	mmeineke	270	if (present(status)) status = -1
272			return
273			end if
274
275			thisrlist = thisSim%rlist
276	gezelter	325	if(present(rl2)) rl2 = rlist2
277	gezelter	312	end subroutine getRlist
278	mmeineke	270
279	gezelter	312	function getRrf() result(rrf)
280			real( kind = dp ) :: rrf
281			rrf = thisSim%rrf
282			end function getRrf
283	mmeineke	270
284	gezelter	312	function getRt() result(rt)
285			real( kind = dp ) :: rt
286			rt = thisSim%rt
287			end function getRt
288	gezelter	329
289			function getDielect() result(dielect)
290			real( kind = dp ) :: dielect
291			dielect = thisSim%dielect
292			end function getDielect
293	gezelter	360
294	gezelter	325	function SimUsesPBC() result(doesit)
295			logical :: doesit
296			doesit = thisSim%SIM_uses_PBC
297			end function SimUsesPBC
298
299			function SimUsesLJ() result(doesit)
300			logical :: doesit
301			doesit = thisSim%SIM_uses_LJ
302			end function SimUsesLJ
303
304			function SimUsesSticky() result(doesit)
305			logical :: doesit
306			doesit = thisSim%SIM_uses_sticky
307			end function SimUsesSticky
308
309			function SimUsesDipoles() result(doesit)
310			logical :: doesit
311			doesit = thisSim%SIM_uses_dipoles
312			end function SimUsesDipoles
313
314			function SimUsesRF() result(doesit)
315			logical :: doesit
316			doesit = thisSim%SIM_uses_RF
317			end function SimUsesRF
318
319			function SimUsesGB() result(doesit)
320			logical :: doesit
321			doesit = thisSim%SIM_uses_GB
322			end function SimUsesGB
323
324			function SimUsesEAM() result(doesit)
325			logical :: doesit
326			doesit = thisSim%SIM_uses_EAM
327			end function SimUsesEAM
328
329	gezelter	329	function SimUsesDirectionalAtoms() result(doesit)
330			logical :: doesit
331			doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. &
332			thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF
333	gezelter	330	end function SimUsesDirectionalAtoms
334	gezelter	329
335	gezelter	325	function SimRequiresPrepairCalc() result(doesit)
336			logical :: doesit
337			doesit = thisSim%SIM_uses_EAM
338			end function SimRequiresPrepairCalc
339
340			function SimRequiresPostpairCalc() result(doesit)
341			logical :: doesit
342			doesit = thisSim%SIM_uses_RF
343			end function SimRequiresPostpairCalc
344	gezelter	312
345	gezelter	360	subroutine InitializeSimGlobals(thisStat)
346	gezelter	325	integer, intent(out) :: thisStat
347			integer :: alloc_stat
348
349			thisStat = 0
350
351	gezelter	360	call FreeSimGlobals()
352	gezelter	325
353	gezelter	360	allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat)
354	gezelter	325	if (alloc_stat /= 0 ) then
355	gezelter	332	thisStat = -1
356	gezelter	325	return
357			endif
358
359	gezelter	360	allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat)
360	gezelter	325	if (alloc_stat /= 0 ) then
361	gezelter	332	thisStat = -1
362	gezelter	325	return
363			endif
364
365	gezelter	360	end subroutine InitializeSimGlobals
366	gezelter	312
367	gezelter	360	subroutine FreeSimGlobals()
368	gezelter	325
369			!We free in the opposite order in which we allocate in.
370	gezelter	332
371			if (allocated(excludesGlobal)) deallocate(excludesGlobal)
372			if (allocated(excludesLocal)) deallocate(excludesLocal)
373	gezelter	360
374			end subroutine FreeSimGlobals
375	gezelter	361
376			pure function getNlocal() result(nlocal)
377			integer :: nlocal
378			nlocal = natoms
379			end function getNlocal
380
381	gezelter	309
382	mmeineke	270	end module simulation