Derived type used to represent a molecule and its UNIFAC groups.
Derived type used to represent a molecule and its UNIFAC groups. Is necessary to specify the subgroups ids and the subgroups on each molecule as shown in the example.
! Define toluene molecule groups
use yaeos, only: Groups
type(Groups) :: toluene
! Toluene [ACH, ACCH3]
toluene%groups_ids = [9, 11] ! Subgroups ids
toluene%number_of_groups = [5, 1] ! Subgroups occurrences
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | allocatable | :: | groups_ids(:) |
Indexes (ids) of each subgroup in the main group matrix |
||
| integer, | public, | allocatable | :: | number_of_groups(:) |
Occurrences of each subgroup in the molecule |
||
| real(kind=pr), | public | :: | surface_area |
Molecule surface area |
|||
| real(kind=pr), | public | :: | volume |
Molecule volume |