Derived type used to represent a molecule and its UNIFAC groups.
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | allocatable | :: | groups_ids(:) |
Indexes (ids) of each subgroup in the main group matrix |
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| integer, | public, | allocatable | :: | number_of_groups(:) |
Occurrences of each subgroup in the molecule |
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| real(kind=pr), | public | :: | surface_area |
Molecule surface area |
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| real(kind=pr), | public | :: | volume |
Molecule volume |