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