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! This file is part of mctc-lib.
!
! Licensed under the Apache License, Version 2.0 (the "License");
! you may not use this file except in compliance with the License.
! You may obtain a copy of the License at
!
! http://www.apache.org/licenses/LICENSE-2.0
!
! Unless required by applicable law or agreed to in writing, software
! distributed under the License is distributed on an "AS IS" BASIS,
! WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
! See the License for the specific language governing permissions and
! limitations under the License.
module test_symbols
use mctc_env_testing, only : new_unittest, unittest_type, error_type, check
use mctc_io_symbols
implicit none
private
public :: collect_symbols
contains
!> Collect all exported unit tests
subroutine collect_symbols(testsuite)
!> Collection of tests
type(unittest_type), allocatable, intent(out) :: testsuite(:)
testsuite = [ &
& new_unittest("valid-num-ids", test_num_ids), &
& new_unittest("valid-sym-ids", test_sym_ids), &
& new_unittest("valid-num", test_valid_num), &
& new_unittest("valid-pse", test_valid_pse), &
& new_unittest("valid-sym", test_valid_sym) &
& ]
end subroutine collect_symbols
subroutine test_valid_sym(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
call check(error, to_number("K"), 19, "Wrong atomic number for alium")
if (allocated(error)) return
call check(error, to_number("ca "), 20, "Could not identify calcium")
if (allocated(error)) return
call check(error, to_number(" aU "), 79, "Could not identify gold")
if (allocated(error)) return
call check(error, to_number("CN*"), 112, "Could not identify coperneticum")
if (allocated(error)) return
call check(error, to_number("*sn"), 50, "Could not identify tin")
if (allocated(error)) return
call check(error, to_number("d"), 1, "Could not identify deuterium")
if (allocated(error)) return
end subroutine test_valid_sym
subroutine test_valid_num(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
call check(error, to_symbol(19), "K", "Wrong atomic number for alium")
if (allocated(error)) return
call check(error, to_symbol(20), "Ca", "Could not identify calcium")
if (allocated(error)) return
call check(error, to_symbol(79), "Au", "Could not identify gold")
if (allocated(error)) return
call check(error, to_symbol(112), "Cn", "Could not identify coperneticum")
if (allocated(error)) return
call check(error, to_symbol(50), "Sn", "Could not identify tin")
if (allocated(error)) return
call check(error, to_symbol(1), "H", "Could not identify hydrogen")
if (allocated(error)) return
end subroutine test_valid_num
subroutine test_valid_pse(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
integer :: num
character(len=symbol_length) :: sym
do num = 1, 118
sym = to_symbol(num)
call check(error, to_number(sym), num, "Could not match all elements of the PSE")
if (allocated(error)) exit
end do
end subroutine test_valid_pse
subroutine test_sym_ids(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
integer :: nid
integer, allocatable :: ids(:)
character(symbol_length), allocatable :: sym(:)
sym = [character(symbol_length) :: &
& 'Al', 'Ca', 'Ti', 'O ', 'F ', 'Ga', 'Ca', 'Ti', 'S ', 'Cl', 'O ', 'O ']
allocate(ids(size(sym)))
call get_identity(nid, ids, sym)
call check(error, nid, 8, "Expected eight unique element symbols")
if (allocated(error)) return
call check(error, minval(ids), 1, "Lower bound of IDs is not one")
if (allocated(error)) return
call check(error, maxval(ids), nid, "Upper bound of IDs is not number of IDs")
end subroutine test_sym_ids
subroutine test_num_ids(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
integer :: nid
integer, allocatable :: ids(:)
integer, allocatable :: num(:)
num = [integer :: &
& 1, 2, 8, 112, 112, 7, 7, 19, 19, 1, 2, 112, 7, 12, 19, 7, 3, 2, 2]
allocate(ids(size(num)))
call get_identity(nid, ids, num)
call check(error, nid, 8, "Expected eight unique atomic numbers")
if (allocated(error)) return
call check(error, minval(ids), 1, "Lower bound of IDs is not one")
if (allocated(error)) return
call check(error, maxval(ids), nid, "Upper bound of IDs is not number of IDs")
end subroutine test_num_ids
end module test_symbols
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