1 |
!! Fortran interface to C entry plug. |
2 |
|
3 |
module simulation |
4 |
use definitions |
5 |
use neighborLists |
6 |
use force_globals |
7 |
use vector_class |
8 |
use atype_module |
9 |
use switcheroo |
10 |
#ifdef IS_MPI |
11 |
use mpiSimulation |
12 |
#endif |
13 |
|
14 |
implicit none |
15 |
PRIVATE |
16 |
|
17 |
#define __FORTRAN90 |
18 |
#include "fSimulation.h" |
19 |
#include "fSwitchingFunction.h" |
20 |
|
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), public, dimension(3,3), save :: Hmat, HmatInv |
37 |
logical, public, save :: boxIsOrthorhombic |
38 |
|
39 |
public :: SimulationSetup |
40 |
public :: getNlocal |
41 |
public :: setBox |
42 |
public :: getDielect |
43 |
public :: SimUsesPBC |
44 |
public :: SimUsesLJ |
45 |
public :: SimUsesCharges |
46 |
public :: SimUsesDipoles |
47 |
public :: SimUsesSticky |
48 |
public :: SimUsesRF |
49 |
public :: SimUsesGB |
50 |
public :: SimUsesEAM |
51 |
public :: SimRequiresPrepairCalc |
52 |
public :: SimRequiresPostpairCalc |
53 |
public :: SimUsesDirectionalAtoms |
54 |
|
55 |
contains |
56 |
|
57 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
58 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
59 |
CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, & |
60 |
status) |
61 |
|
62 |
type (simtype) :: setThisSim |
63 |
integer, intent(inout) :: CnGlobal, CnLocal |
64 |
integer, dimension(CnLocal),intent(inout) :: c_idents |
65 |
|
66 |
integer :: CnLocalExcludes |
67 |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
68 |
integer :: CnGlobalExcludes |
69 |
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
70 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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 |
85 |
integer :: nrow |
86 |
integer :: ncol |
87 |
#endif |
88 |
|
89 |
simulation_setup_complete = .false. |
90 |
status = 0 |
91 |
|
92 |
! copy C struct into fortran type |
93 |
|
94 |
nLocal = CnLocal |
95 |
nGlobal = CnGlobal |
96 |
nGroup = CnGroup |
97 |
|
98 |
thisSim = setThisSim |
99 |
|
100 |
nExcludes_Global = CnGlobalExcludes |
101 |
nExcludes_Local = CnLocalExcludes |
102 |
|
103 |
call InitializeForceGlobals(nLocal, thisStat) |
104 |
if (thisStat /= 0) then |
105 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
106 |
status = -1 |
107 |
return |
108 |
endif |
109 |
|
110 |
call InitializeSimGlobals(thisStat) |
111 |
if (thisStat /= 0) then |
112 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
113 |
status = -1 |
114 |
return |
115 |
endif |
116 |
|
117 |
#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 |
|
134 |
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 |
#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 |
170 |
|
171 |
do i = 1, nExcludes_Local |
172 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
173 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
174 |
enddo |
175 |
|
176 |
do i = 1, nExcludes_Global |
177 |
excludesGlobal(i) = CexcludesGlobal(i) |
178 |
enddo |
179 |
|
180 |
do i = 1, nGlobal |
181 |
molMemberShipList(i) = CmolMembership(i) |
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(cHmat, cHmatInv, cBoxIsOrthorhombic) |
211 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
212 |
integer :: cBoxIsOrthorhombic |
213 |
integer :: smallest, status, i |
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 |
225 |
|
226 |
function getDielect() result(dielect) |
227 |
real( kind = dp ) :: dielect |
228 |
dielect = thisSim%dielect |
229 |
end function getDielect |
230 |
|
231 |
function SimUsesPBC() result(doesit) |
232 |
logical :: doesit |
233 |
doesit = thisSim%SIM_uses_PBC |
234 |
end function SimUsesPBC |
235 |
|
236 |
function SimUsesLJ() result(doesit) |
237 |
logical :: doesit |
238 |
doesit = thisSim%SIM_uses_LJ |
239 |
end function SimUsesLJ |
240 |
|
241 |
function SimUsesSticky() result(doesit) |
242 |
logical :: doesit |
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 |
254 |
end function SimUsesDipoles |
255 |
|
256 |
function SimUsesRF() result(doesit) |
257 |
logical :: doesit |
258 |
doesit = thisSim%SIM_uses_RF |
259 |
end function SimUsesRF |
260 |
|
261 |
function SimUsesGB() result(doesit) |
262 |
logical :: doesit |
263 |
doesit = thisSim%SIM_uses_GB |
264 |
end function SimUsesGB |
265 |
|
266 |
function SimUsesEAM() result(doesit) |
267 |
logical :: doesit |
268 |
doesit = thisSim%SIM_uses_EAM |
269 |
end function SimUsesEAM |
270 |
|
271 |
function SimUsesDirectionalAtoms() result(doesit) |
272 |
logical :: doesit |
273 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
274 |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
275 |
end function SimUsesDirectionalAtoms |
276 |
|
277 |
function SimRequiresPrepairCalc() result(doesit) |
278 |
logical :: doesit |
279 |
doesit = thisSim%SIM_uses_EAM |
280 |
end function SimRequiresPrepairCalc |
281 |
|
282 |
function SimRequiresPostpairCalc() result(doesit) |
283 |
logical :: doesit |
284 |
doesit = thisSim%SIM_uses_RF |
285 |
end function SimRequiresPostpairCalc |
286 |
|
287 |
subroutine InitializeSimGlobals(thisStat) |
288 |
integer, intent(out) :: thisStat |
289 |
integer :: alloc_stat |
290 |
|
291 |
thisStat = 0 |
292 |
|
293 |
call FreeSimGlobals() |
294 |
|
295 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
296 |
if (alloc_stat /= 0 ) then |
297 |
thisStat = -1 |
298 |
return |
299 |
endif |
300 |
|
301 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
302 |
if (alloc_stat /= 0 ) then |
303 |
thisStat = -1 |
304 |
return |
305 |
endif |
306 |
|
307 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
308 |
if (alloc_stat /= 0 ) then |
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 |
|
333 |
subroutine FreeSimGlobals() |
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 |
|
344 |
end subroutine FreeSimGlobals |
345 |
|
346 |
pure function getNlocal() result(n) |
347 |
integer :: n |
348 |
n = nLocal |
349 |
end function getNlocal |
350 |
|
351 |
|
352 |
end module simulation |