| 1 |
gezelter |
115 |
!! 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 "brains/fSimulation.h" |
| 19 |
|
|
#include "UseTheForce/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 :: nGroups, 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 :: groupListRow |
| 33 |
|
|
integer, allocatable, dimension(:), public :: groupStartRow |
| 34 |
|
|
integer, allocatable, dimension(:), public :: groupListCol |
| 35 |
|
|
integer, allocatable, dimension(:), public :: groupStartCol |
| 36 |
|
|
integer, allocatable, dimension(:), public :: groupListLocal |
| 37 |
|
|
integer, allocatable, dimension(:), public :: groupStartLocal |
| 38 |
|
|
integer, allocatable, dimension(:), public :: nSkipsForAtom |
| 39 |
|
|
integer, allocatable, dimension(:,:), public :: skipsForAtom |
| 40 |
|
|
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
| 41 |
|
|
real(kind=dp), allocatable, dimension(:), public :: mfactCol |
| 42 |
|
|
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
| 43 |
|
|
|
| 44 |
|
|
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 45 |
|
|
logical, public, save :: boxIsOrthorhombic |
| 46 |
|
|
|
| 47 |
|
|
public :: SimulationSetup |
| 48 |
|
|
public :: getNlocal |
| 49 |
|
|
public :: setBox |
| 50 |
|
|
public :: getDielect |
| 51 |
|
|
public :: SimUsesPBC |
| 52 |
gezelter |
140 |
|
| 53 |
|
|
public :: SimUsesDirectionalAtoms |
| 54 |
|
|
public :: SimUsesLennardJones |
| 55 |
|
|
public :: SimUsesElectrostatics |
| 56 |
gezelter |
115 |
public :: SimUsesCharges |
| 57 |
|
|
public :: SimUsesDipoles |
| 58 |
|
|
public :: SimUsesSticky |
| 59 |
gezelter |
140 |
public :: SimUsesGayBerne |
| 60 |
|
|
public :: SimUsesEAM |
| 61 |
|
|
public :: SimUsesShapes |
| 62 |
|
|
public :: SimUsesFLARB |
| 63 |
gezelter |
115 |
public :: SimUsesRF |
| 64 |
|
|
public :: SimRequiresPrepairCalc |
| 65 |
|
|
public :: SimRequiresPostpairCalc |
| 66 |
gezelter |
140 |
|
| 67 |
gezelter |
115 |
|
| 68 |
|
|
contains |
| 69 |
|
|
|
| 70 |
|
|
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 71 |
|
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 72 |
|
|
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
| 73 |
|
|
status) |
| 74 |
|
|
|
| 75 |
|
|
type (simtype) :: setThisSim |
| 76 |
|
|
integer, intent(inout) :: CnGlobal, CnLocal |
| 77 |
|
|
integer, dimension(CnLocal),intent(inout) :: c_idents |
| 78 |
|
|
|
| 79 |
|
|
integer :: CnLocalExcludes |
| 80 |
|
|
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
| 81 |
|
|
integer :: CnGlobalExcludes |
| 82 |
|
|
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
| 83 |
|
|
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
| 84 |
|
|
!! Result status, success = 0, status = -1 |
| 85 |
|
|
integer, intent(out) :: status |
| 86 |
|
|
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
| 87 |
|
|
integer :: ia |
| 88 |
|
|
|
| 89 |
|
|
!! mass factors used for molecular cutoffs |
| 90 |
|
|
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
| 91 |
|
|
integer, intent(in):: CnGroups |
| 92 |
|
|
integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership |
| 93 |
|
|
integer :: maxSkipsForAtom, glPointer |
| 94 |
|
|
|
| 95 |
|
|
#ifdef IS_MPI |
| 96 |
|
|
integer, allocatable, dimension(:) :: c_idents_Row |
| 97 |
|
|
integer, allocatable, dimension(:) :: c_idents_Col |
| 98 |
|
|
integer :: nAtomsInRow, nGroupsInRow, aid |
| 99 |
|
|
integer :: nAtomsInCol, nGroupsInCol, gid |
| 100 |
|
|
#endif |
| 101 |
|
|
|
| 102 |
|
|
simulation_setup_complete = .false. |
| 103 |
|
|
status = 0 |
| 104 |
|
|
|
| 105 |
|
|
! copy C struct into fortran type |
| 106 |
|
|
|
| 107 |
|
|
nLocal = CnLocal |
| 108 |
|
|
nGlobal = CnGlobal |
| 109 |
|
|
nGroups = CnGroups |
| 110 |
|
|
|
| 111 |
|
|
thisSim = setThisSim |
| 112 |
|
|
|
| 113 |
|
|
nExcludes_Global = CnGlobalExcludes |
| 114 |
|
|
nExcludes_Local = CnLocalExcludes |
| 115 |
|
|
|
| 116 |
|
|
call InitializeForceGlobals(nLocal, thisStat) |
| 117 |
|
|
if (thisStat /= 0) then |
| 118 |
|
|
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
| 119 |
|
|
status = -1 |
| 120 |
|
|
return |
| 121 |
|
|
endif |
| 122 |
|
|
|
| 123 |
|
|
call InitializeSimGlobals(thisStat) |
| 124 |
|
|
if (thisStat /= 0) then |
| 125 |
|
|
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
| 126 |
|
|
status = -1 |
| 127 |
|
|
return |
| 128 |
|
|
endif |
| 129 |
|
|
|
| 130 |
|
|
#ifdef IS_MPI |
| 131 |
|
|
! We can only set up forces if mpiSimulation has been setup. |
| 132 |
|
|
if (.not. isMPISimSet()) then |
| 133 |
|
|
write(default_error,*) "MPI is not set" |
| 134 |
|
|
status = -1 |
| 135 |
|
|
return |
| 136 |
|
|
endif |
| 137 |
|
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 138 |
|
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 139 |
|
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 140 |
|
|
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 141 |
|
|
mynode = getMyNode() |
| 142 |
|
|
|
| 143 |
|
|
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
| 144 |
|
|
if (alloc_stat /= 0 ) then |
| 145 |
|
|
status = -1 |
| 146 |
|
|
return |
| 147 |
|
|
endif |
| 148 |
|
|
|
| 149 |
|
|
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
| 150 |
|
|
if (alloc_stat /= 0 ) then |
| 151 |
|
|
status = -1 |
| 152 |
|
|
return |
| 153 |
|
|
endif |
| 154 |
|
|
|
| 155 |
|
|
call gather(c_idents, c_idents_Row, plan_atom_row) |
| 156 |
|
|
call gather(c_idents, c_idents_Col, plan_atom_col) |
| 157 |
|
|
|
| 158 |
|
|
do i = 1, nAtomsInRow |
| 159 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
| 160 |
|
|
atid_Row(i) = me |
| 161 |
|
|
enddo |
| 162 |
|
|
|
| 163 |
|
|
do i = 1, nAtomsInCol |
| 164 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
| 165 |
|
|
atid_Col(i) = me |
| 166 |
|
|
enddo |
| 167 |
|
|
|
| 168 |
|
|
!! free temporary ident arrays |
| 169 |
|
|
if (allocated(c_idents_Col)) then |
| 170 |
|
|
deallocate(c_idents_Col) |
| 171 |
|
|
end if |
| 172 |
|
|
if (allocated(c_idents_Row)) then |
| 173 |
|
|
deallocate(c_idents_Row) |
| 174 |
|
|
endif |
| 175 |
|
|
|
| 176 |
|
|
#endif |
| 177 |
|
|
|
| 178 |
|
|
#ifdef IS_MPI |
| 179 |
|
|
allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
| 180 |
|
|
if (alloc_stat /= 0 ) then |
| 181 |
|
|
status = -1 |
| 182 |
|
|
return |
| 183 |
|
|
endif |
| 184 |
|
|
allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
| 185 |
|
|
if (alloc_stat /= 0 ) then |
| 186 |
|
|
status = -1 |
| 187 |
|
|
return |
| 188 |
|
|
endif |
| 189 |
|
|
allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
| 190 |
|
|
if (alloc_stat /= 0 ) then |
| 191 |
|
|
status = -1 |
| 192 |
|
|
return |
| 193 |
|
|
endif |
| 194 |
|
|
allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
| 195 |
|
|
if (alloc_stat /= 0 ) then |
| 196 |
|
|
status = -1 |
| 197 |
|
|
return |
| 198 |
|
|
endif |
| 199 |
|
|
allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
| 200 |
|
|
if (alloc_stat /= 0 ) then |
| 201 |
|
|
status = -1 |
| 202 |
|
|
return |
| 203 |
|
|
endif |
| 204 |
|
|
allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
| 205 |
|
|
if (alloc_stat /= 0 ) then |
| 206 |
|
|
status = -1 |
| 207 |
|
|
return |
| 208 |
|
|
endif |
| 209 |
|
|
allocate(mfactLocal(nLocal),stat=alloc_stat) |
| 210 |
|
|
if (alloc_stat /= 0 ) then |
| 211 |
|
|
status = -1 |
| 212 |
|
|
return |
| 213 |
|
|
endif |
| 214 |
|
|
|
| 215 |
|
|
glPointer = 1 |
| 216 |
|
|
|
| 217 |
|
|
do i = 1, nGroupsInRow |
| 218 |
|
|
|
| 219 |
|
|
gid = GroupRowToGlobal(i) |
| 220 |
|
|
groupStartRow(i) = glPointer |
| 221 |
|
|
|
| 222 |
|
|
do j = 1, nAtomsInRow |
| 223 |
|
|
aid = AtomRowToGlobal(j) |
| 224 |
|
|
if (CglobalGroupMembership(aid) .eq. gid) then |
| 225 |
|
|
groupListRow(glPointer) = j |
| 226 |
|
|
glPointer = glPointer + 1 |
| 227 |
|
|
endif |
| 228 |
|
|
enddo |
| 229 |
|
|
enddo |
| 230 |
|
|
groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
| 231 |
|
|
|
| 232 |
|
|
glPointer = 1 |
| 233 |
|
|
|
| 234 |
|
|
do i = 1, nGroupsInCol |
| 235 |
|
|
|
| 236 |
|
|
gid = GroupColToGlobal(i) |
| 237 |
|
|
groupStartCol(i) = glPointer |
| 238 |
|
|
|
| 239 |
|
|
do j = 1, nAtomsInCol |
| 240 |
|
|
aid = AtomColToGlobal(j) |
| 241 |
|
|
if (CglobalGroupMembership(aid) .eq. gid) then |
| 242 |
|
|
groupListCol(glPointer) = j |
| 243 |
|
|
glPointer = glPointer + 1 |
| 244 |
|
|
endif |
| 245 |
|
|
enddo |
| 246 |
|
|
enddo |
| 247 |
|
|
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
| 248 |
|
|
|
| 249 |
|
|
mfactLocal = Cmfact |
| 250 |
|
|
|
| 251 |
|
|
call gather(mfactLocal, mfactRow, plan_atom_row) |
| 252 |
|
|
call gather(mfactLocal, mfactCol, plan_atom_col) |
| 253 |
|
|
|
| 254 |
|
|
if (allocated(mfactLocal)) then |
| 255 |
|
|
deallocate(mfactLocal) |
| 256 |
|
|
end if |
| 257 |
|
|
#else |
| 258 |
|
|
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
| 259 |
|
|
if (alloc_stat /= 0 ) then |
| 260 |
|
|
status = -1 |
| 261 |
|
|
return |
| 262 |
|
|
endif |
| 263 |
|
|
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
| 264 |
|
|
if (alloc_stat /= 0 ) then |
| 265 |
|
|
status = -1 |
| 266 |
|
|
return |
| 267 |
|
|
endif |
| 268 |
|
|
allocate(groupListRow(nLocal),stat=alloc_stat) |
| 269 |
|
|
if (alloc_stat /= 0 ) then |
| 270 |
|
|
status = -1 |
| 271 |
|
|
return |
| 272 |
|
|
endif |
| 273 |
|
|
allocate(groupListCol(nLocal),stat=alloc_stat) |
| 274 |
|
|
if (alloc_stat /= 0 ) then |
| 275 |
|
|
status = -1 |
| 276 |
|
|
return |
| 277 |
|
|
endif |
| 278 |
|
|
allocate(mfactRow(nLocal),stat=alloc_stat) |
| 279 |
|
|
if (alloc_stat /= 0 ) then |
| 280 |
|
|
status = -1 |
| 281 |
|
|
return |
| 282 |
|
|
endif |
| 283 |
|
|
allocate(mfactCol(nLocal),stat=alloc_stat) |
| 284 |
|
|
if (alloc_stat /= 0 ) then |
| 285 |
|
|
status = -1 |
| 286 |
|
|
return |
| 287 |
|
|
endif |
| 288 |
|
|
allocate(mfactLocal(nLocal),stat=alloc_stat) |
| 289 |
|
|
if (alloc_stat /= 0 ) then |
| 290 |
|
|
status = -1 |
| 291 |
|
|
return |
| 292 |
|
|
endif |
| 293 |
|
|
|
| 294 |
|
|
glPointer = 1 |
| 295 |
|
|
do i = 1, nGroups |
| 296 |
|
|
groupStartRow(i) = glPointer |
| 297 |
|
|
groupStartCol(i) = glPointer |
| 298 |
|
|
do j = 1, nLocal |
| 299 |
|
|
if (CglobalGroupMembership(j) .eq. i) then |
| 300 |
|
|
groupListRow(glPointer) = j |
| 301 |
|
|
groupListCol(glPointer) = j |
| 302 |
|
|
glPointer = glPointer + 1 |
| 303 |
|
|
endif |
| 304 |
|
|
enddo |
| 305 |
|
|
enddo |
| 306 |
|
|
groupStartRow(nGroups+1) = nLocal + 1 |
| 307 |
|
|
groupStartCol(nGroups+1) = nLocal + 1 |
| 308 |
|
|
|
| 309 |
|
|
do i = 1, nLocal |
| 310 |
|
|
mfactRow(i) = Cmfact(i) |
| 311 |
|
|
mfactCol(i) = Cmfact(i) |
| 312 |
|
|
end do |
| 313 |
|
|
|
| 314 |
|
|
#endif |
| 315 |
|
|
|
| 316 |
|
|
|
| 317 |
|
|
! We build the local atid's for both mpi and nonmpi |
| 318 |
|
|
do i = 1, nLocal |
| 319 |
|
|
|
| 320 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 321 |
|
|
atid(i) = me |
| 322 |
|
|
|
| 323 |
|
|
enddo |
| 324 |
|
|
|
| 325 |
|
|
do i = 1, nExcludes_Local |
| 326 |
|
|
excludesLocal(1,i) = CexcludesLocal(1,i) |
| 327 |
|
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
| 328 |
|
|
enddo |
| 329 |
|
|
|
| 330 |
|
|
#ifdef IS_MPI |
| 331 |
|
|
allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat) |
| 332 |
|
|
#else |
| 333 |
|
|
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
| 334 |
|
|
#endif |
| 335 |
|
|
if (alloc_stat /= 0 ) then |
| 336 |
|
|
thisStat = -1 |
| 337 |
|
|
write(*,*) 'Could not allocate nSkipsForAtom array' |
| 338 |
|
|
return |
| 339 |
|
|
endif |
| 340 |
|
|
|
| 341 |
|
|
maxSkipsForAtom = 0 |
| 342 |
|
|
#ifdef IS_MPI |
| 343 |
|
|
do j = 1, nAtomsInRow |
| 344 |
|
|
#else |
| 345 |
|
|
do j = 1, nLocal |
| 346 |
|
|
#endif |
| 347 |
|
|
nSkipsForAtom(j) = 0 |
| 348 |
|
|
#ifdef IS_MPI |
| 349 |
|
|
id1 = AtomRowToGlobal(j) |
| 350 |
|
|
#else |
| 351 |
|
|
id1 = j |
| 352 |
|
|
#endif |
| 353 |
|
|
do i = 1, nExcludes_Local |
| 354 |
|
|
if (excludesLocal(1,i) .eq. id1 ) then |
| 355 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 356 |
|
|
|
| 357 |
|
|
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 358 |
|
|
maxSkipsForAtom = nSkipsForAtom(j) |
| 359 |
|
|
endif |
| 360 |
|
|
endif |
| 361 |
|
|
if (excludesLocal(2,i) .eq. id1 ) then |
| 362 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 363 |
|
|
|
| 364 |
|
|
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
| 365 |
|
|
maxSkipsForAtom = nSkipsForAtom(j) |
| 366 |
|
|
endif |
| 367 |
|
|
endif |
| 368 |
|
|
end do |
| 369 |
|
|
enddo |
| 370 |
|
|
|
| 371 |
|
|
#ifdef IS_MPI |
| 372 |
|
|
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
| 373 |
|
|
#else |
| 374 |
|
|
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
| 375 |
|
|
#endif |
| 376 |
|
|
if (alloc_stat /= 0 ) then |
| 377 |
|
|
write(*,*) 'Could not allocate skipsForAtom array' |
| 378 |
|
|
return |
| 379 |
|
|
endif |
| 380 |
|
|
|
| 381 |
|
|
#ifdef IS_MPI |
| 382 |
|
|
do j = 1, nAtomsInRow |
| 383 |
|
|
#else |
| 384 |
|
|
do j = 1, nLocal |
| 385 |
|
|
#endif |
| 386 |
|
|
nSkipsForAtom(j) = 0 |
| 387 |
|
|
#ifdef IS_MPI |
| 388 |
|
|
id1 = AtomRowToGlobal(j) |
| 389 |
|
|
#else |
| 390 |
|
|
id1 = j |
| 391 |
|
|
#endif |
| 392 |
|
|
do i = 1, nExcludes_Local |
| 393 |
|
|
if (excludesLocal(1,i) .eq. id1 ) then |
| 394 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 395 |
|
|
! exclude lists have global ID's so this line is |
| 396 |
|
|
! the same in MPI and non-MPI |
| 397 |
|
|
id2 = excludesLocal(2,i) |
| 398 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 399 |
|
|
endif |
| 400 |
|
|
if (excludesLocal(2, i) .eq. id1 ) then |
| 401 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
| 402 |
|
|
! exclude lists have global ID's so this line is |
| 403 |
|
|
! the same in MPI and non-MPI |
| 404 |
|
|
id2 = excludesLocal(1,i) |
| 405 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
| 406 |
|
|
endif |
| 407 |
|
|
end do |
| 408 |
|
|
enddo |
| 409 |
|
|
|
| 410 |
|
|
do i = 1, nExcludes_Global |
| 411 |
|
|
excludesGlobal(i) = CexcludesGlobal(i) |
| 412 |
|
|
enddo |
| 413 |
|
|
|
| 414 |
|
|
do i = 1, nGlobal |
| 415 |
|
|
molMemberShipList(i) = CmolMembership(i) |
| 416 |
|
|
enddo |
| 417 |
|
|
|
| 418 |
|
|
if (status == 0) simulation_setup_complete = .true. |
| 419 |
|
|
|
| 420 |
|
|
end subroutine SimulationSetup |
| 421 |
|
|
|
| 422 |
|
|
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 423 |
|
|
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 424 |
|
|
integer :: cBoxIsOrthorhombic |
| 425 |
|
|
integer :: smallest, status, i |
| 426 |
|
|
|
| 427 |
|
|
Hmat = cHmat |
| 428 |
|
|
HmatInv = cHmatInv |
| 429 |
|
|
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 430 |
|
|
boxIsOrthorhombic = .false. |
| 431 |
|
|
else |
| 432 |
|
|
boxIsOrthorhombic = .true. |
| 433 |
|
|
endif |
| 434 |
|
|
|
| 435 |
|
|
return |
| 436 |
|
|
end subroutine setBox |
| 437 |
|
|
|
| 438 |
|
|
function getDielect() result(dielect) |
| 439 |
|
|
real( kind = dp ) :: dielect |
| 440 |
|
|
dielect = thisSim%dielect |
| 441 |
|
|
end function getDielect |
| 442 |
|
|
|
| 443 |
|
|
function SimUsesPBC() result(doesit) |
| 444 |
|
|
logical :: doesit |
| 445 |
|
|
doesit = thisSim%SIM_uses_PBC |
| 446 |
|
|
end function SimUsesPBC |
| 447 |
|
|
|
| 448 |
gezelter |
140 |
function SimUsesDirectionalAtoms() result(doesit) |
| 449 |
gezelter |
115 |
logical :: doesit |
| 450 |
gezelter |
140 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 451 |
|
|
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
| 452 |
|
|
end function SimUsesDirectionalAtoms |
| 453 |
gezelter |
115 |
|
| 454 |
gezelter |
140 |
function SimUsesLennardJones() result(doesit) |
| 455 |
gezelter |
115 |
logical :: doesit |
| 456 |
gezelter |
140 |
doesit = thisSim%SIM_uses_LennardJones |
| 457 |
|
|
end function SimUsesLennardJones |
| 458 |
gezelter |
115 |
|
| 459 |
gezelter |
140 |
function SimUsesElectrostatics() result(doesit) |
| 460 |
|
|
logical :: doesit |
| 461 |
|
|
doesit = thisSim%SIM_uses_Electrostatics |
| 462 |
|
|
end function SimUsesElectrostatics |
| 463 |
|
|
|
| 464 |
gezelter |
115 |
function SimUsesCharges() result(doesit) |
| 465 |
|
|
logical :: doesit |
| 466 |
gezelter |
140 |
doesit = thisSim%SIM_uses_Charges |
| 467 |
gezelter |
115 |
end function SimUsesCharges |
| 468 |
|
|
|
| 469 |
|
|
function SimUsesDipoles() result(doesit) |
| 470 |
|
|
logical :: doesit |
| 471 |
gezelter |
140 |
doesit = thisSim%SIM_uses_Dipoles |
| 472 |
gezelter |
115 |
end function SimUsesDipoles |
| 473 |
|
|
|
| 474 |
gezelter |
140 |
function SimUsesSticky() result(doesit) |
| 475 |
gezelter |
115 |
logical :: doesit |
| 476 |
gezelter |
140 |
doesit = thisSim%SIM_uses_Sticky |
| 477 |
|
|
end function SimUsesSticky |
| 478 |
gezelter |
115 |
|
| 479 |
gezelter |
140 |
function SimUsesGayBerne() result(doesit) |
| 480 |
gezelter |
115 |
logical :: doesit |
| 481 |
gezelter |
140 |
doesit = thisSim%SIM_uses_GayBerne |
| 482 |
|
|
end function SimUsesGayBerne |
| 483 |
|
|
|
| 484 |
gezelter |
115 |
function SimUsesEAM() result(doesit) |
| 485 |
|
|
logical :: doesit |
| 486 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 487 |
|
|
end function SimUsesEAM |
| 488 |
|
|
|
| 489 |
gezelter |
140 |
function SimUsesShapes() result(doesit) |
| 490 |
gezelter |
115 |
logical :: doesit |
| 491 |
gezelter |
140 |
doesit = thisSim%SIM_uses_Shapes |
| 492 |
|
|
end function SimUsesShapes |
| 493 |
gezelter |
115 |
|
| 494 |
gezelter |
140 |
function SimUsesFLARB() result(doesit) |
| 495 |
|
|
logical :: doesit |
| 496 |
|
|
doesit = thisSim%SIM_uses_FLARB |
| 497 |
|
|
end function SimUsesFLARB |
| 498 |
|
|
|
| 499 |
|
|
function SimUsesRF() result(doesit) |
| 500 |
|
|
logical :: doesit |
| 501 |
|
|
doesit = thisSim%SIM_uses_RF |
| 502 |
|
|
end function SimUsesRF |
| 503 |
|
|
|
| 504 |
gezelter |
115 |
function SimRequiresPrepairCalc() result(doesit) |
| 505 |
|
|
logical :: doesit |
| 506 |
|
|
doesit = thisSim%SIM_uses_EAM |
| 507 |
|
|
end function SimRequiresPrepairCalc |
| 508 |
|
|
|
| 509 |
|
|
function SimRequiresPostpairCalc() result(doesit) |
| 510 |
|
|
logical :: doesit |
| 511 |
|
|
doesit = thisSim%SIM_uses_RF |
| 512 |
|
|
end function SimRequiresPostpairCalc |
| 513 |
|
|
|
| 514 |
|
|
subroutine InitializeSimGlobals(thisStat) |
| 515 |
|
|
integer, intent(out) :: thisStat |
| 516 |
|
|
integer :: alloc_stat |
| 517 |
|
|
|
| 518 |
|
|
thisStat = 0 |
| 519 |
|
|
|
| 520 |
|
|
call FreeSimGlobals() |
| 521 |
|
|
|
| 522 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 523 |
|
|
if (alloc_stat /= 0 ) then |
| 524 |
|
|
thisStat = -1 |
| 525 |
|
|
return |
| 526 |
|
|
endif |
| 527 |
|
|
|
| 528 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 529 |
|
|
if (alloc_stat /= 0 ) then |
| 530 |
|
|
thisStat = -1 |
| 531 |
|
|
return |
| 532 |
|
|
endif |
| 533 |
|
|
|
| 534 |
|
|
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 535 |
|
|
if (alloc_stat /= 0 ) then |
| 536 |
|
|
thisStat = -1 |
| 537 |
|
|
return |
| 538 |
|
|
endif |
| 539 |
|
|
|
| 540 |
|
|
end subroutine InitializeSimGlobals |
| 541 |
|
|
|
| 542 |
|
|
subroutine FreeSimGlobals() |
| 543 |
|
|
|
| 544 |
|
|
!We free in the opposite order in which we allocate in. |
| 545 |
|
|
|
| 546 |
|
|
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
| 547 |
|
|
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
| 548 |
|
|
if (allocated(mfactLocal)) deallocate(mfactLocal) |
| 549 |
|
|
if (allocated(mfactCol)) deallocate(mfactCol) |
| 550 |
|
|
if (allocated(mfactRow)) deallocate(mfactRow) |
| 551 |
|
|
if (allocated(groupListCol)) deallocate(groupListCol) |
| 552 |
|
|
if (allocated(groupListRow)) deallocate(groupListRow) |
| 553 |
|
|
if (allocated(groupStartCol)) deallocate(groupStartCol) |
| 554 |
|
|
if (allocated(groupStartRow)) deallocate(groupStartRow) |
| 555 |
|
|
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 556 |
|
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 557 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 558 |
|
|
|
| 559 |
|
|
end subroutine FreeSimGlobals |
| 560 |
|
|
|
| 561 |
|
|
pure function getNlocal() result(n) |
| 562 |
|
|
integer :: n |
| 563 |
|
|
n = nLocal |
| 564 |
|
|
end function getNlocal |
| 565 |
|
|
|
| 566 |
|
|
|
| 567 |
|
|
end module simulation |
| 568 |
|
|
|
| 569 |
|
|
|
| 570 |
|
|
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 571 |
|
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 572 |
|
|
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
| 573 |
|
|
status) |
| 574 |
|
|
use definitions, ONLY : dp |
| 575 |
|
|
use simulation |
| 576 |
|
|
|
| 577 |
|
|
type (simtype) :: setThisSim |
| 578 |
|
|
integer, intent(inout) :: CnGlobal, CnLocal |
| 579 |
|
|
integer, dimension(CnLocal),intent(inout) :: c_idents |
| 580 |
|
|
|
| 581 |
|
|
integer :: CnLocalExcludes |
| 582 |
|
|
integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
| 583 |
|
|
integer :: CnGlobalExcludes |
| 584 |
|
|
integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
| 585 |
|
|
integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
| 586 |
|
|
!! Result status, success = 0, status = -1 |
| 587 |
|
|
integer, intent(inout) :: status |
| 588 |
|
|
|
| 589 |
|
|
!! mass factors used for molecular cutoffs |
| 590 |
|
|
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
| 591 |
|
|
integer, intent(in):: CnGroups |
| 592 |
|
|
integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
| 593 |
|
|
|
| 594 |
|
|
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 595 |
|
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 596 |
|
|
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
| 597 |
|
|
status) |
| 598 |
|
|
end subroutine setFortranSim |
| 599 |
|
|
|
| 600 |
|
|
subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 601 |
|
|
use simulation, only : setBox |
| 602 |
|
|
use definitions, ONLY : dp |
| 603 |
|
|
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 604 |
|
|
integer :: cBoxIsOrthorhombic |
| 605 |
|
|
|
| 606 |
|
|
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 607 |
|
|
|
| 608 |
gezelter |
116 |
end subroutine setFortranBox |
