remove references to -DLAMMPS_SMALLSMALL and trigger error when used
This commit is contained in:
Axel Kohlmeyer
@ -334,14 +334,6 @@ MODULE LIBLAMMPS
|
||||
|
||||
! Interface templates for fix external callbacks
|
||||
ABSTRACT INTERFACE
|
||||
SUBROUTINE external_callback_smallsmall(caller, timestep, ids, x, fexternal)
|
||||
IMPORT :: c_int, c_double
|
||||
CLASS(*), INTENT(INOUT) :: caller
|
||||
INTEGER(c_int), INTENT(IN) :: timestep
|
||||
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids
|
||||
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
|
||||
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal
|
||||
END SUBROUTINE external_callback_smallsmall
|
||||
SUBROUTINE external_callback_smallbig(caller, timestep, ids, x, fexternal)
|
||||
IMPORT :: c_int, c_double, c_int64_t
|
||||
CLASS(*), INTENT(INOUT) :: caller
|
||||
@ -363,8 +355,6 @@ MODULE LIBLAMMPS
|
||||
! Derived type for fix external callback data
|
||||
TYPE fix_external_data
|
||||
CHARACTER(LEN=:), ALLOCATABLE :: id
|
||||
PROCEDURE(external_callback_smallsmall), NOPASS, POINTER :: &
|
||||
callback_smallsmall => NULL()
|
||||
PROCEDURE(external_callback_smallbig), NOPASS, POINTER :: &
|
||||
callback_smallbig => NULL()
|
||||
PROCEDURE(external_callback_bigbig), NOPASS, POINTER :: &
|
||||
@ -2262,7 +2252,7 @@ CONTAINS
|
||||
CALL lammps_free(Cname)
|
||||
END SUBROUTINE lmp_scatter_atoms_subset_double
|
||||
|
||||
! equivalent function to lammps_gather_bonds (LAMMPS_SMALLSMALL or SMALLBIG)
|
||||
! equivalent function to lammps_gather_bonds (LAMMPS_SMALLBIG)
|
||||
SUBROUTINE lmp_gather_bonds_small(self, data)
|
||||
CLASS(lammps), INTENT(IN) :: self
|
||||
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
|
||||
@ -2304,7 +2294,7 @@ CONTAINS
|
||||
CALL lammps_gather_bonds(self%handle, Cdata)
|
||||
END SUBROUTINE lmp_gather_bonds_big
|
||||
|
||||
! equivalent function to lammps_gather_angles (LAMMPS_SMALLSMALL or SMALLBIG)
|
||||
! equivalent function to lammps_gather_angles (LAMMPS_SMALLBIG)
|
||||
SUBROUTINE lmp_gather_angles_small(self, data)
|
||||
CLASS(lammps), INTENT(IN) :: self
|
||||
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
|
||||
@ -2346,7 +2336,7 @@ CONTAINS
|
||||
CALL lammps_gather_angles(self%handle, Cdata)
|
||||
END SUBROUTINE lmp_gather_angles_big
|
||||
|
||||
! equivalent function to lammps_gather_dihedrals (LAMMPS_SMALLSMALL or SMALLBIG)
|
||||
! equivalent function to lammps_gather_dihedrals (LAMMPS_SMALLBIG)
|
||||
SUBROUTINE lmp_gather_dihedrals_small(self, data)
|
||||
CLASS(lammps), INTENT(IN) :: self
|
||||
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
|
||||
@ -2388,7 +2378,7 @@ CONTAINS
|
||||
CALL lammps_gather_dihedrals(self%handle, Cdata)
|
||||
END SUBROUTINE lmp_gather_dihedrals_big
|
||||
|
||||
! equivalent function to lammps_gather_impropers (LAMMPS_SMALLSMALL or SMALLBIG)
|
||||
! equivalent function to lammps_gather_impropers (LAMMPS_SMALLBIG)
|
||||
SUBROUTINE lmp_gather_impropers_small(self, data)
|
||||
CLASS(lammps), INTENT(IN) :: self
|
||||
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
|
||||
@ -2763,7 +2753,7 @@ CONTAINS
|
||||
IF (tagint_size /= 4_c_int .AND. (PRESENT(id) .OR. PRESENT(image))) THEN
|
||||
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
|
||||
'Unable to create_atoms; your id/image array types are incompatible&
|
||||
& with LAMMPS_SMALLBIG and LAMMPS_SMALLSMALL [Fortran/create_atoms]')
|
||||
& with LAMMPS_SMALLBIG [Fortran/create_atoms]')
|
||||
END IF
|
||||
n = SIZE(type, KIND=c_int)
|
||||
IF (PRESENT(bexpand)) THEN
|
||||
@ -3360,7 +3350,7 @@ CONTAINS
|
||||
construct_fix_external_data%id = ' '
|
||||
END FUNCTION construct_fix_external_data
|
||||
|
||||
! equivalent function to lammps_set_fix_external_callback for -DSMALLSMALL
|
||||
! equivalent function to lammps_set_fix_external_callback
|
||||
! note that "caller" is wrapped into a fix_external_data derived type along
|
||||
! with the fix id and the Fortran calling function.
|
||||
SUBROUTINE lmp_set_fix_external_callback(self, id, callback, caller)
|
||||
@ -3394,11 +3384,7 @@ CONTAINS
|
||||
ext_data(this_fix)%id = id
|
||||
ext_data(this_fix)%lammps_instance => self
|
||||
|
||||
IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN
|
||||
! -DSMALLSMALL
|
||||
c_callback = C_FUNLOC(callback_wrapper_smallsmall)
|
||||
CALL set_fix_external_callback_smallsmall(this_fix, callback)
|
||||
ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
|
||||
IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
|
||||
! -DBIGBIG
|
||||
c_callback = C_FUNLOC(callback_wrapper_bigbig)
|
||||
CALL set_fix_external_callback_bigbig(this_fix, callback)
|
||||
@ -3420,12 +3406,6 @@ CONTAINS
|
||||
END SUBROUTINE lmp_set_fix_external_callback
|
||||
|
||||
! Wrappers to assign callback pointers with explicit interfaces
|
||||
SUBROUTINE set_fix_external_callback_smallsmall(id, callback)
|
||||
INTEGER, INTENT(IN) :: id
|
||||
PROCEDURE(external_callback_smallsmall) :: callback
|
||||
|
||||
ext_data(id)%callback_smallsmall => callback
|
||||
END SUBROUTINE set_fix_external_callback_smallsmall
|
||||
|
||||
SUBROUTINE set_fix_external_callback_smallbig(id, callback)
|
||||
INTEGER, INTENT(IN) :: id
|
||||
@ -3450,9 +3430,7 @@ CONTAINS
|
||||
DO i = 1, SIZE(ext_data) - 1
|
||||
c_id = f2c_string(ext_data(i)%id)
|
||||
c_caller = C_LOC(ext_data(i))
|
||||
IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN
|
||||
c_callback = C_FUNLOC(callback_wrapper_smallsmall)
|
||||
ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
|
||||
IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN
|
||||
c_callback = C_FUNLOC(callback_wrapper_bigbig)
|
||||
ELSE
|
||||
c_callback = C_FUNLOC(callback_wrapper_smallbig)
|
||||
@ -3464,34 +3442,6 @@ CONTAINS
|
||||
END SUBROUTINE rebind_external_callback_data
|
||||
|
||||
! companions to lmp_set_fix_external_callback to change interface
|
||||
SUBROUTINE callback_wrapper_smallsmall(caller, timestep, nlocal, ids, x, &
|
||||
fexternal) BIND(C)
|
||||
TYPE(c_ptr), INTENT(IN), VALUE :: caller
|
||||
INTEGER(c_int), INTENT(IN), VALUE :: timestep
|
||||
INTEGER(c_int), INTENT(IN), VALUE :: nlocal
|
||||
TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal
|
||||
TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0
|
||||
INTEGER(c_int), DIMENSION(:), POINTER :: f_ids => NULL()
|
||||
REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), &
|
||||
f_fexternal => NULL()
|
||||
TYPE(fix_external_data), POINTER :: f_caller => NULL()
|
||||
|
||||
CALL C_F_POINTER(ids, f_ids, [nlocal])
|
||||
CALL C_F_POINTER(x, x0, [nlocal])
|
||||
CALL C_F_POINTER(x0(1), f_x, [3, nlocal])
|
||||
CALL C_F_POINTER(fexternal, f0, [nlocal])
|
||||
CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal])
|
||||
IF (C_ASSOCIATED(caller)) THEN
|
||||
CALL C_F_POINTER(caller, f_caller)
|
||||
CALL f_caller%callback_smallsmall(f_caller%caller, timestep, f_ids, &
|
||||
f_x, f_fexternal)
|
||||
ELSE
|
||||
CALL lmp_error(f_caller%lammps_instance, &
|
||||
LMP_ERROR_ALL + LMP_ERROR_WORLD, &
|
||||
'Got null pointer from "caller"; this should never happen;&
|
||||
& please report a bug')
|
||||
END IF
|
||||
END SUBROUTINE callback_wrapper_smallsmall
|
||||
|
||||
SUBROUTINE callback_wrapper_smallbig(caller, timestep, nlocal, ids, x, &
|
||||
fexternal) BIND(C)
|
||||
|
||||
Reference in New Issue
Block a user