20 |
|
|
21 |
|
logical, save :: simulation_setup_complete = .false. |
22 |
|
|
23 |
< |
integer, public, save :: natoms |
23 |
> |
integer, public, save :: nLocal, nGlobal |
24 |
|
integer, public, save :: nExcludes_Global = 0 |
25 |
|
integer, public, save :: nExcludes_Local = 0 |
26 |
|
integer, allocatable, dimension(:,:), public :: excludesLocal |
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 |
31 |
< |
real(kind=dp), save :: rlist2 = 0.0_DP |
32 |
< |
real(kind=dp), public, dimension(3), save :: box |
33 |
< |
|
30 |
> |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
31 |
> |
logical, public, save :: boxIsOrthorhombic |
32 |
|
|
33 |
|
public :: SimulationSetup |
34 |
|
public :: getNlocal |
35 |
|
public :: setBox |
38 |
– |
public :: setBox_3d |
39 |
– |
public :: getBox |
40 |
– |
public :: setRcut |
41 |
– |
public :: getRcut |
42 |
– |
public :: getRlist |
43 |
– |
public :: getRrf |
44 |
– |
public :: getRt |
36 |
|
public :: getDielect |
37 |
|
public :: SimUsesPBC |
38 |
|
public :: SimUsesLJ |
44 |
|
public :: SimRequiresPrepairCalc |
45 |
|
public :: SimRequiresPostpairCalc |
46 |
|
public :: SimUsesDirectionalAtoms |
56 |
– |
|
57 |
– |
interface getBox |
58 |
– |
module procedure getBox_3d |
59 |
– |
module procedure getBox_1d |
60 |
– |
end interface |
47 |
|
|
62 |
– |
interface setBox |
63 |
– |
module procedure setBox_3d |
64 |
– |
module procedure setBox_1d |
65 |
– |
end interface |
66 |
– |
|
48 |
|
contains |
49 |
|
|
50 |
< |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
50 |
> |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
51 |
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
52 |
+ |
CmolMembership, & |
53 |
|
status) |
54 |
|
|
55 |
|
type (simtype) :: setThisSim |
56 |
< |
integer, intent(inout) :: nComponents |
57 |
< |
integer, dimension(nComponents),intent(inout) :: c_idents |
56 |
> |
integer, intent(inout) :: CnGlobal, CnLocal |
57 |
> |
integer, dimension(CnLocal),intent(inout) :: c_idents |
58 |
|
|
59 |
|
integer :: CnLocalExcludes |
60 |
|
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
61 |
|
integer :: CnGlobalExcludes |
62 |
|
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
63 |
+ |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
64 |
|
!! Result status, success = 0, status = -1 |
65 |
|
integer, intent(out) :: status |
66 |
|
integer :: i, me, thisStat, alloc_stat, myNode |
75 |
|
status = 0 |
76 |
|
|
77 |
|
! copy C struct into fortran type |
78 |
+ |
|
79 |
+ |
nLocal = CnLocal |
80 |
+ |
nGlobal = CnGlobal |
81 |
+ |
|
82 |
|
thisSim = setThisSim |
96 |
– |
natoms = nComponents |
97 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
98 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
99 |
– |
rlist2 = thisSim%rlist * thisSim%rlist |
100 |
– |
box = thisSim%box |
83 |
|
|
84 |
|
nExcludes_Global = CnGlobalExcludes |
85 |
|
nExcludes_Local = CnLocalExcludes |
86 |
|
|
87 |
< |
call InitializeForceGlobals(natoms, thisStat) |
87 |
> |
call InitializeForceGlobals(nLocal, thisStat) |
88 |
|
if (thisStat /= 0) then |
89 |
|
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
90 |
|
status = -1 |
142 |
|
deallocate(c_idents_Row) |
143 |
|
endif |
144 |
|
|
145 |
< |
#else |
146 |
< |
do i = 1, nComponents |
145 |
> |
#endif |
146 |
> |
|
147 |
> |
! We build the local atid's for both mpi and nonmpi |
148 |
> |
do i = 1, nLocal |
149 |
|
|
150 |
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
151 |
|
atid(i) = me |
152 |
|
|
153 |
|
enddo |
170 |
– |
#endif |
154 |
|
|
155 |
|
|
156 |
|
|
157 |
+ |
|
158 |
|
do i = 1, nExcludes_Local |
159 |
|
excludesLocal(1,i) = CexcludesLocal(1,i) |
160 |
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
164 |
|
excludesGlobal(i) = CexcludesGlobal(i) |
165 |
|
enddo |
166 |
|
|
167 |
+ |
do i = 1, nGlobal |
168 |
+ |
molMemberShipList(i) = CmolMembership(i) |
169 |
+ |
enddo |
170 |
+ |
|
171 |
|
if (status == 0) simulation_setup_complete = .true. |
172 |
|
|
173 |
|
end subroutine SimulationSetup |
174 |
|
|
175 |
< |
subroutine setBox_3d(new_box_size) |
176 |
< |
real(kind=dp), dimension(3) :: new_box_size |
175 |
> |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
176 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
177 |
> |
integer :: cBoxIsOrthorhombic |
178 |
|
integer :: smallest, status, i |
179 |
< |
|
180 |
< |
thisSim%box = new_box_size |
181 |
< |
box = thisSim%box |
182 |
< |
|
179 |
> |
|
180 |
> |
Hmat = cHmat |
181 |
> |
HmatInv = cHmatInv |
182 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
183 |
> |
boxIsOrthorhombic = .false. |
184 |
> |
else |
185 |
> |
boxIsOrthorhombic = .true. |
186 |
> |
endif |
187 |
> |
|
188 |
|
return |
189 |
< |
end subroutine setBox_3d |
196 |
< |
|
197 |
< |
subroutine setBox_1d(dim, new_box_size) |
198 |
< |
integer :: dim, status |
199 |
< |
real(kind=dp) :: new_box_size |
200 |
< |
thisSim%box(dim) = new_box_size |
201 |
< |
box(dim) = thisSim%box(dim) |
202 |
< |
end subroutine setBox_1d |
189 |
> |
end subroutine setBox |
190 |
|
|
204 |
– |
subroutine setRcut(new_rcut, status) |
205 |
– |
real(kind = dp) :: new_rcut |
206 |
– |
integer :: myStatus, status |
207 |
– |
thisSim%rcut = new_rcut |
208 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
209 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
210 |
– |
status = 0 |
211 |
– |
return |
212 |
– |
end subroutine setRcut |
213 |
– |
|
214 |
– |
function getBox_3d() result(thisBox) |
215 |
– |
real( kind = dp ), dimension(3) :: thisBox |
216 |
– |
thisBox = thisSim%box |
217 |
– |
end function getBox_3d |
218 |
– |
|
219 |
– |
function getBox_1d(dim) result(thisBox) |
220 |
– |
integer, intent(in) :: dim |
221 |
– |
real( kind = dp ) :: thisBox |
222 |
– |
|
223 |
– |
thisBox = thisSim%box(dim) |
224 |
– |
end function getBox_1d |
225 |
– |
|
226 |
– |
subroutine getRcut(thisrcut,rc2,rc6,status) |
227 |
– |
real( kind = dp ), intent(out) :: thisrcut |
228 |
– |
real( kind = dp ), intent(out), optional :: rc2 |
229 |
– |
real( kind = dp ), intent(out), optional :: rc6 |
230 |
– |
integer, optional :: status |
231 |
– |
|
232 |
– |
if (present(status)) status = 0 |
233 |
– |
|
234 |
– |
if (.not.simulation_setup_complete ) then |
235 |
– |
if (present(status)) status = -1 |
236 |
– |
return |
237 |
– |
end if |
238 |
– |
|
239 |
– |
thisrcut = thisSim%rcut |
240 |
– |
if(present(rc2)) rc2 = rcut2 |
241 |
– |
if(present(rc6)) rc6 = rcut6 |
242 |
– |
end subroutine getRcut |
243 |
– |
|
244 |
– |
subroutine getRlist(thisrlist,rl2,status) |
245 |
– |
real( kind = dp ), intent(out) :: thisrlist |
246 |
– |
real( kind = dp ), intent(out), optional :: rl2 |
247 |
– |
|
248 |
– |
integer, optional :: status |
249 |
– |
|
250 |
– |
if (present(status)) status = 0 |
251 |
– |
|
252 |
– |
if (.not.simulation_setup_complete ) then |
253 |
– |
if (present(status)) status = -1 |
254 |
– |
return |
255 |
– |
end if |
256 |
– |
|
257 |
– |
thisrlist = thisSim%rlist |
258 |
– |
if(present(rl2)) rl2 = rlist2 |
259 |
– |
end subroutine getRlist |
260 |
– |
|
261 |
– |
function getRrf() result(rrf) |
262 |
– |
real( kind = dp ) :: rrf |
263 |
– |
rrf = thisSim%rrf |
264 |
– |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
265 |
– |
end function getRrf |
266 |
– |
|
267 |
– |
function getRt() result(rt) |
268 |
– |
real( kind = dp ) :: rt |
269 |
– |
rt = thisSim%rt |
270 |
– |
end function getRt |
271 |
– |
|
191 |
|
function getDielect() result(dielect) |
192 |
|
real( kind = dp ) :: dielect |
193 |
|
dielect = thisSim%dielect |
263 |
|
thisStat = -1 |
264 |
|
return |
265 |
|
endif |
266 |
+ |
|
267 |
+ |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
268 |
+ |
if (alloc_stat /= 0 ) then |
269 |
+ |
thisStat = -1 |
270 |
+ |
return |
271 |
+ |
endif |
272 |
|
|
273 |
|
end subroutine InitializeSimGlobals |
274 |
|
|
275 |
|
subroutine FreeSimGlobals() |
276 |
|
|
277 |
|
!We free in the opposite order in which we allocate in. |
278 |
< |
|
278 |
> |
|
279 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
280 |
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
281 |
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
282 |
|
|
283 |
|
end subroutine FreeSimGlobals |
284 |
|
|
285 |
< |
pure function getNlocal() result(nlocal) |
286 |
< |
integer :: nlocal |
287 |
< |
nlocal = natoms |
285 |
> |
pure function getNlocal() result(n) |
286 |
> |
integer :: n |
287 |
> |
n = nLocal |
288 |
|
end function getNlocal |
289 |
|
|
290 |
|
|