$G^E$ group contribution model parameters

$G^E$ group contribution model parameters module.

Description

This module contrains the GeGCModelParameters type that allows to store the subgroups ids, maingroups ids, subgroups Rs, subgroups Qs, subgroups maingroups, and maingroups interaction parameters for UNIFAC like models (UNIFAC, LL-UNIFAC, Dortmund UNIFAC, PSRK, etc)

Uses

- yaeos__constants

Derived Types

type, public :: GeGCModelParameters

$G^E$ group contribution model parameters container

Components

Type	Visibility	Attributes		Name
real(kind=pr),	public,	allocatable	::	maingroups_aij(:,:)	Maingroup $a_{ij}$ interaction parameters matrix
real(kind=pr),	public,	allocatable	::	maingroups_bij(:,:)	Maingroup $b_{ij}$ interaction parameters matrix
real(kind=pr),	public,	allocatable	::	maingroups_cij(:,:)	Maingroup $c_{ij}$ interaction parameters matrix
integer,	public,	allocatable	::	maingroups_ids(:)	ID of each model’s maingroup
real(kind=pr),	public,	allocatable	::	subgroups_Qs(:)	$Q$ value of each subgroup
real(kind=pr),	public,	allocatable	::	subgroups_Rs(:)	$R$ value of each subgroup
integer,	public,	allocatable	::	subgroups_ids(:)	ID of each model’s subgroup
integer,	public,	allocatable	::	subgroups_maingroups(:)	Maingroup of each subgroup

Type-Bound Procedures

procedure, public :: check_consistency
procedure, public :: get_maingroup_index
procedure, public :: get_maingroups_aij
procedure, public :: get_maingroups_bij
procedure, public :: get_maingroups_cij
procedure, public :: get_subgroup_Q
procedure, public :: get_subgroup_R
procedure, public :: get_subgroup_index
procedure, public :: get_subgroup_maingroup
procedure, public :: get_subgroups_aij
procedure, public :: get_subgroups_bij
procedure, public :: get_subgroups_cij

Functions

public function get_maingroup_index(self, maingroup_id) result(maingroup_idx)

Get index of the maingoup with id: maingoup_id

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	maingroup_id	ID of the subgroup

Return Value integer

Index of the maingroup on the self%maingroups_ids vector

public function get_maingroups_aij(self, maingroup_i_id, maingroup_j_id) result(aij)

Get the interaction parameter $a_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	maingroup_i_id	ID of the maingroup `i`
integer,	intent(in)	::	maingroup_j_id	ID of the maingroup `j`

Return Value real(kind=pr)

Interaction parameter $a_{ij}$

public function get_maingroups_bij(self, maingroup_i_id, maingroup_j_id) result(bij)

Get the interaction parameter $b_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	maingroup_i_id	ID of the maingroup `i`
integer,	intent(in)	::	maingroup_j_id	ID of the maingroup `j`

Return Value real(kind=pr)

Interaction parameter $b_{ij}$

public function get_maingroups_cij(self, maingroup_i_id, maingroup_j_id) result(cij)

Get the interaction parameter $c_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	maingroup_i_id	ID of the maingroup `i`
integer,	intent(in)	::	maingroup_j_id	ID of the maingroup `j`

Return Value real(kind=pr)

Interaction parameter $c_{ij}$

public function get_subgroup_Q(self, subgroup_id) result(subgroup_Q)

Get the subgroup’s $Q$ value

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value real(kind=pr)

$Q$ value of the subgroup

public function get_subgroup_R(self, subgroup_id) result(subgroup_R)

Get the subgroup’s $R$ value

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value real(kind=pr)

$R$ value of the subgroup

public function get_subgroup_index(self, subgroup_id) result(subgroup_idx)

Get index of the subgroup with id: subgroup_id

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value integer

Index of the subgroup on the self%subgroups_ids vector

public function get_subgroup_maingroup(self, subgroup_id) result(subgroup_maingroup)

Get the subgroup’s maingroup

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value integer

Maingroup of the subgroup

public function get_subgroups_aij(self, subgroup_i_id, subgroup_j_id) result(aij)

Get the interaction parameter $a_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	subgroup_i_id	ID of the subgroup `i`
integer,	intent(in)	::	subgroup_j_id	ID of the subgroup `j`

Return Value real(kind=pr)

Interaction parameter $a_{ij}$

public function get_subgroups_bij(self, subgroup_i_id, subgroup_j_id) result(bij)

Get the interaction parameter $b_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	subgroup_i_id	ID of the subgroup `i`
integer,	intent(in)	::	subgroup_j_id	ID of the subgroup `j`

Return Value real(kind=pr)

Interaction parameter $b_{ij}$

public function get_subgroups_cij(self, subgroup_i_id, subgroup_j_id) result(cij)

Get the interaction parameter $c_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	subgroup_i_id	ID of the subgroup `i`
integer,	intent(in)	::	subgroup_j_id	ID of the subgroup `j`

Return Value real(kind=pr)

Interaction parameter $c_{ij}$

Subroutines

public subroutine check_consistency(self)

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters),	intent(in)			::	self

yaeos__models_ge_group_contribution_model_parameters Module

Contents

Derived Types

Functions

Subroutines

G^E group contribution model parameters

Description

Uses

Derived Types

type, public :: GeGCModelParameters

Components

Type-Bound Procedures

Functions

public function get_maingroup_index(self, maingroup_id) result(maingroup_idx)

Arguments

Return Value integer

public function get_maingroups_aij(self, maingroup_i_id, maingroup_j_id) result(aij)

Arguments

Return Value real(kind=pr)

public function get_maingroups_bij(self, maingroup_i_id, maingroup_j_id) result(bij)

Arguments

Return Value real(kind=pr)

public function get_maingroups_cij(self, maingroup_i_id, maingroup_j_id) result(cij)

Arguments

Return Value real(kind=pr)

public function get_subgroup_Q(self, subgroup_id) result(subgroup_Q)

Arguments

Return Value real(kind=pr)

public function get_subgroup_R(self, subgroup_id) result(subgroup_R)

Arguments

Return Value real(kind=pr)

public function get_subgroup_index(self, subgroup_id) result(subgroup_idx)

Arguments

Return Value integer

public function get_subgroup_maingroup(self, subgroup_id) result(subgroup_maingroup)

Arguments

Return Value integer

public function get_subgroups_aij(self, subgroup_i_id, subgroup_j_id) result(aij)

Arguments

Return Value real(kind=pr)

public function get_subgroups_bij(self, subgroup_i_id, subgroup_j_id) result(bij)

Arguments

Return Value real(kind=pr)

public function get_subgroups_cij(self, subgroup_i_id, subgroup_j_id) result(cij)

Arguments

Return Value real(kind=pr)

Subroutines

public subroutine check_consistency(self)

Arguments

$G^E$ group contribution model parameters