| Line | Branch | Exec | Source |
|---|---|---|---|
| 1 | module raffle__element_utils | ||
| 2 | !! Module for storing and handling element and bond data. | ||
| 3 | !! | ||
| 4 | !! This module contains the element and bond types, and the element and bond | ||
| 5 | !! databases. The element and bond databases are used to store the properties | ||
| 6 | !! of the elements and bonds in the system, respectively. | ||
| 7 | !! The element and bond types are used by other modules to store the | ||
| 8 | !! properties relevant to an individual system. | ||
| 9 | use raffle__constants, only: real32 | ||
| 10 | use raffle__io_utils, only: print_warning | ||
| 11 | implicit none | ||
| 12 | |||
| 13 | private | ||
| 14 | |||
| 15 | public :: element_type, element_bond_type | ||
| 16 | public :: element_database, element_bond_database | ||
| 17 | |||
| 18 | |||
| 19 | type :: element_type | ||
| 20 | !! Type for storing the properties of an element. | ||
| 21 | character(len=3) :: name | ||
| 22 | real(real32) :: mass = 0._real32 | ||
| 23 | real(real32) :: charge = 0._real32 | ||
| 24 | real(real32) :: radius = 0._real32 | ||
| 25 | real(real32) :: energy = 0._real32 | ||
| 26 | contains | ||
| 27 | procedure, pass(this) :: set => set_element | ||
| 28 | end type element_type | ||
| 29 | type(element_type), dimension(:), allocatable :: element_database | ||
| 30 | |||
| 31 | |||
| 32 | type :: element_bond_type | ||
| 33 | !! Type for storing the properties of a bond between two elements. | ||
| 34 | real(real32) :: radius_covalent = 0._real32 | ||
| 35 | character(3), dimension(2) :: element | ||
| 36 | contains | ||
| 37 | procedure, pass(this) :: set => set_bond | ||
| 38 | end type element_bond_type | ||
| 39 | type(element_bond_type), dimension(:), allocatable :: element_bond_database | ||
| 40 | |||
| 41 | |||
| 42 | interface element_type | ||
| 43 | !! Constructor for the element type. | ||
| 44 | module function init_element_type( & | ||
| 45 | name, mass, charge, energy) result(element) | ||
| 46 | character(len=3), intent(in) :: name | ||
| 47 | real(real32), intent(in), optional :: mass, charge, energy | ||
| 48 | type(element_type) :: element | ||
| 49 | end function init_element_type | ||
| 50 | end interface element_type | ||
| 51 | |||
| 52 | |||
| 53 | interface element_bond_type | ||
| 54 | !! Constructor for the element bond type. | ||
| 55 | module function init_element_bond_type( & | ||
| 56 | elements, radius) result(bond) | ||
| 57 | character(len=3), dimension(2), intent(in) :: elements | ||
| 58 | real(real32), intent(in), optional :: radius | ||
| 59 | type(element_bond_type) :: bond | ||
| 60 | end function init_element_bond_type | ||
| 61 | end interface element_bond_type | ||
| 62 | |||
| 63 | |||
| 64 | contains | ||
| 65 | |||
| 66 | !############################################################################### | ||
| 67 | 3 | module function init_element_type(name, mass, charge, energy) result(element) | |
| 68 | !! Initialise an instance of the element_type. | ||
| 69 | !! | ||
| 70 | !! This function initialises an instance of the element_type with the | ||
| 71 | !! provided properties. | ||
| 72 | implicit none | ||
| 73 | |||
| 74 | ! Arguments | ||
| 75 | character(len=3), intent(in) :: name | ||
| 76 | !! Element name. | ||
| 77 | real(real32), intent(in), optional :: mass, charge, energy | ||
| 78 | !! Element mass, charge, and energy. | ||
| 79 | |||
| 80 | type(element_type) :: element | ||
| 81 | !! Instance of element_type. | ||
| 82 | |||
| 83 | 3 | element%name = name | |
| 84 | 1 | if(present(mass)) element%mass= mass | |
| 85 |
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3 | if(present(charge)) element%charge = charge |
| 86 |
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3 | if(present(energy)) element%energy = energy |
| 87 | |||
| 88 |
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6 | end function init_element_type |
| 89 | !############################################################################### | ||
| 90 | |||
| 91 | |||
| 92 | !############################################################################### | ||
| 93 | 22 | module function init_element_bond_type(elements, radius) result(bond) | |
| 94 | !! Initialise an instance of the element_bond_type. | ||
| 95 | !! | ||
| 96 | !! This function initialises an instance of the element_bond_type with the | ||
| 97 | !! provided properties. | ||
| 98 | implicit none | ||
| 99 | |||
| 100 | ! Arguments | ||
| 101 | character(len=3), dimension(2), intent(in) :: elements | ||
| 102 | !! Element names. | ||
| 103 | real(real32), intent(in), optional :: radius | ||
| 104 | !! Element radius. | ||
| 105 | |||
| 106 | type(element_bond_type) :: bond | ||
| 107 | !! Instance of bond_type. | ||
| 108 | |||
| 109 |
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66 | bond%element = elements |
| 110 |
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22 | if(present(radius)) bond%radius_covalent = radius |
| 111 | |||
| 112 | 44 | end function init_element_bond_type | |
| 113 | !############################################################################### | ||
| 114 | |||
| 115 | |||
| 116 | !############################################################################### | ||
| 117 | 21 | subroutine set_element(this, name, in_database) | |
| 118 | !! Set the element properties. | ||
| 119 | !! | ||
| 120 | !! This subroutine sets the properties of an element instance with data from | ||
| 121 | !! the element database. | ||
| 122 | !! Element properties include the mass, charge, radius, and reference energy | ||
| 123 | !! of the element. | ||
| 124 | implicit none | ||
| 125 | |||
| 126 | ! Arguments | ||
| 127 | class(element_type), intent(inout) :: this | ||
| 128 | !! Parent. Instance of element_type. | ||
| 129 | character(len=3), intent(in) :: name | ||
| 130 | !! Element name. | ||
| 131 | logical, intent(out), optional :: in_database | ||
| 132 | !! Boolean whether pair is in database. | ||
| 133 | |||
| 134 | ! Local variables | ||
| 135 | integer :: i | ||
| 136 | !! Loop index. | ||
| 137 | character(256) :: warn_msg | ||
| 138 | !! Warning message. | ||
| 139 | |||
| 140 | |||
| 141 |
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21 | if(present(in_database)) in_database = .false. |
| 142 |
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21 | if(allocated(element_database))then |
| 143 |
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35 | do i = 1, size(element_database) |
| 144 |
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35 | if(trim(element_database(i)%name) .eq. trim(name))then |
| 145 | 21 | this%name = element_database(i)%name | |
| 146 | 21 | this%mass = element_database(i)%mass | |
| 147 | 21 | this%charge = element_database(i)%charge | |
| 148 | 21 | this%radius = element_database(i)%radius | |
| 149 | 21 | this%energy = element_database(i)%energy | |
| 150 |
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21 | if(present(in_database)) in_database = .true. |
| 151 | 21 | return | |
| 152 | end if | ||
| 153 | end do | ||
| 154 | end if | ||
| 155 | |||
| 156 | ✗ | write(warn_msg,'("Element ",A," not found in element database")') trim(name) | |
| 157 | ✗ | call print_warning(warn_msg) | |
| 158 | |||
| 159 | end subroutine set_element | ||
| 160 | !############################################################################### | ||
| 161 | |||
| 162 | |||
| 163 | !############################################################################### | ||
| 164 | 121 | subroutine set_bond(this, element_1, element_2, in_database) | |
| 165 | !! Set the bond properties for a pair of elements. | ||
| 166 | !! | ||
| 167 | !! This subroutine sets the properties of a bond instance with data from | ||
| 168 | !! the bond database. | ||
| 169 | !! Bond properties include the covalent radius of the bond. | ||
| 170 | implicit none | ||
| 171 | |||
| 172 | ! Arguments | ||
| 173 | class(element_bond_type), intent(inout) :: this | ||
| 174 | !! Parent. Instance of element_bond_type. | ||
| 175 | character(len=3), intent(in) :: element_1, element_2 | ||
| 176 | !! Element names. | ||
| 177 | logical, intent(out), optional :: in_database | ||
| 178 | !! Boolean whether pair is in database. | ||
| 179 | |||
| 180 | ! Local variables | ||
| 181 | integer :: i | ||
| 182 | !! Loop index. | ||
| 183 | character(256) :: warn_msg | ||
| 184 | !! Warning message. | ||
| 185 | |||
| 186 | |||
| 187 |
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121 | if(present(in_database)) in_database = .false. |
| 188 |
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121 | if(allocated(element_bond_database))then |
| 189 |
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294 | do i = 1, size(element_bond_database) |
| 190 | if( & | ||
| 191 | ( & | ||
| 192 | trim(element_bond_database(i)%element(1)) .eq. & | ||
| 193 | trim(element_1) .and. & | ||
| 194 | ( & | ||
| 195 | trim(element_bond_database(i)%element(2)) .eq. & | ||
| 196 | trim(element_2) & | ||
| 197 | ) & | ||
| 198 |
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284 | ) .or. ( & |
| 199 | trim(element_bond_database(i)%element(1)) .eq. & | ||
| 200 | trim(element_2) .and. & | ||
| 201 | ( & | ||
| 202 | trim(element_bond_database(i)%element(2)) .eq. & | ||
| 203 | trim(element_1) & | ||
| 204 | ) & | ||
| 205 | ) & | ||
| 206 | 10 | )then | |
| 207 |
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312 | this%element = element_bond_database(i)%element |
| 208 | 104 | this%radius_covalent = element_bond_database(i)%radius_covalent | |
| 209 |
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104 | if(present(in_database)) in_database = .true. |
| 210 | 104 | return | |
| 211 | end if | ||
| 212 | end do | ||
| 213 | end if | ||
| 214 | |||
| 215 | write(warn_msg, & | ||
| 216 | '("Bond between ",A," and ",A," not found in bond database")' & | ||
| 217 | ) & | ||
| 218 |
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17 | trim(element_1), trim(element_2) |
| 219 | 17 | call print_warning(warn_msg) | |
| 220 | |||
| 221 | end subroutine set_bond | ||
| 222 | !############################################################################### | ||
| 223 | |||
| 224 | 4 | end module raffle__element_utils | |
| 225 |