#include <CompositionConverter.hh>

Detailed Description

Convert between number of species per unit cell and parametric composition.

Definition at line 16 of file CompositionConverter.hh.

Public Types
typedef unsigned int	size_type

Public Member Functions
	CompositionConverter ()
	Default constructor. More...

template<typename ComponentIterator , typename... EndMembers>
	CompositionConverter (ComponentIterator begin, ComponentIterator end, Eigen::VectorXd _origin, EndMembers... _end_members)
	Construct a CompositionConverter. More...

template<typename ComponentIterator >
	CompositionConverter (ComponentIterator begin, ComponentIterator end, Eigen::VectorXd _origin, Eigen::MatrixXd _end_members)
	Construct a CompositionConverter. More...

size_type	independent_compositions () const
	The dimensionality of the composition space. More...

std::vector< std::string >	components () const
	The order of components in mol composition vectors. More...

Eigen::VectorXd	origin () const
	The mol composition of the parameteric composition axes origin. More...

Eigen::VectorXd	end_member (size_type i) const
	The mol composition of the parameteric composition axes end members. More...

Eigen::MatrixXd	dparam_dmol () const
	Return the matrix Mij = dx_i/dn_j. More...

Eigen::MatrixXd	dmol_dparam () const
	Return the matrix Mij = dn_i/dx_j. More...

Eigen::VectorXd	param_composition (const Eigen::VectorXd &n) const
	Convert number of mol per prim, 'n' to parametric composition 'x'. More...

Eigen::VectorXd	dparam_composition (const Eigen::VectorXd &dn) const
	Convert change in number of atoms per prim, 'dn' to change in parametric composition 'dx'. More...

Eigen::VectorXd	mol_composition (const Eigen::VectorXd &x) const
	Convert parametric composition, 'x', to number of mol per prim, 'n'. More...

Eigen::VectorXd	dmol_composition (const Eigen::VectorXd &dx) const
	Convert change in parametric composition, 'dx', to change in number of mol per prim, 'dn'. More...

Eigen::VectorXd	param_chem_pot (const Eigen::VectorXd chem_pot) const
	Convert dG/dn to dG/dx. More...

Eigen::VectorXd	chem_pot (const Eigen::VectorXd param_chem_pot) const
	Convert dG/dx to dG/dn. More...

std::string	mol_formula () const
	Return formula for x->n. More...

std::string	param_formula () const
	Return formula for n->x. More...

std::string	origin_formula () const
	Return formula for origin. More...

std::string	end_member_formula (size_type i) const
	Return formula for end member. More...

std::string	comp_formula (size_type i) const
	Return formula for comp(i) in terms of comp_n(A), comp_n(B), ... More...

std::string	comp_n_formula (size_type i) const
	Return formula for comp_n(components()[i]) in terms of comp(a), comp(b), ... More...

std::string	param_chem_pot_formula (size_type i) const
	Return formula for param_chem_pot(i) in terms of chem_pot(A), chem_pot(B), ... More...

Static Public Member Functions
static std::string	comp_var (size_type i)
	Composition variable names: "a", "b", ... More...

Private Member Functions
void	_add_end_member (Eigen::VectorXd _end_member)
	Helps make variadic template constructor possible. More...

template<typename... EndMembers>
void	_add_end_member (Eigen::VectorXd _end_member, EndMembers... _others)
	Helps make variadic template constructor possible. More...

void	_check_size (const Eigen::MatrixXd &vec) const
	Check that origin and end member vectors have same size as the number of components. More...

void	_calc_conversion_matrices ()
	Calculate conversion matrices m_to_n and m_to_x. More...

std::string	_n_formula (const Eigen::VectorXd &vec) const
	Return formula for 'n'. More...

Private Attributes
std::vector< std::string >	m_components
	List of all allowed components names in the prim, position in vector is reference for origin and end_members. More...

Eigen::VectorXd	m_origin
	Vector, size == m_components.size(), specifying the num_mols_per_prim of each component at the origin in parametric composition space. More...

Eigen::MatrixXd	m_end_members
	Column vector matrix, rows == m_components.size(), cols == rank of parametric composition space. More...

Eigen::MatrixXd	m_to_n
	Conversion matrix: n = origin + m_to_n*x. More...

Eigen::MatrixXd	m_to_x
	Conversion matrix: x = m_to_x*(n - origin) More...

Member Typedef Documentation

◆ size_type

typedef unsigned int CASM::CompositionConverter::size_type

Definition at line 18 of file CompositionConverter.hh.

Constructor & Destructor Documentation

◆ CompositionConverter() [1/3]

CASM::CompositionConverter::CompositionConverter ( )

inline

Default constructor.

Definition at line 21 of file CompositionConverter.hh.

◆ CompositionConverter() [2/3]

template<typename ComponentIterator , typename... EndMembers>

CASM::CompositionConverter::CompositionConverter	(	ComponentIterator	begin,
		ComponentIterator	end,
		Eigen::VectorXd	_origin,
		EndMembers...	_end_members
	)

Construct a CompositionConverter.

Parameters

begin,end	Range of occupant name (std::string) indicating the Molecule type
_origin	Origin for parametric composition space
_end_members	1 or more end members for parameteric composition space axes

origin and end members should be Eigen::VectorXd giving number of atoms per type per prim
length of origin and end members should match size of prim.struc_molecule()

Definition at line 194 of file CompositionConverter.hh.

◆ CompositionConverter() [3/3]

template<typename ComponentIterator >

CASM::CompositionConverter::CompositionConverter	(	ComponentIterator	begin,
		ComponentIterator	end,
		Eigen::VectorXd	_origin,
		Eigen::MatrixXd	_end_members
	)

Construct a CompositionConverter.

Parameters

_prim	A primitive BasicStructure
_origin	Origin for parametric composition space
_end_members	Column vector matrix of end members for parameteric composition space axes

origin and columns in end members should be Eigen::VectorXd giving number of atoms per prim
length of origin and end members should match size of prim.struc_molecule()

Definition at line 219 of file CompositionConverter.hh.

Member Function Documentation

◆ _add_end_member() [1/2]

void CASM::CompositionConverter::_add_end_member ( Eigen::VectorXd _end_member )

private

Helps make variadic template constructor possible.

Definition at line 398 of file CompositionConverter.cc.

◆ _add_end_member() [2/2]

template<typename... EndMembers>

void CASM::CompositionConverter::_add_end_member	(	Eigen::VectorXd	_end_member,
		EndMembers...	_others
	)

private

Helps make variadic template constructor possible.

Definition at line 233 of file CompositionConverter.hh.

◆ _calc_conversion_matrices()

void CASM::CompositionConverter::_calc_conversion_matrices ( )

private

Calculate conversion matrices m_to_n and m_to_x.

Definition at line 421 of file CompositionConverter.cc.

◆ _check_size()

void CASM::CompositionConverter::_check_size ( const Eigen::MatrixXd & vec ) const

private

Check that origin and end member vectors have same size as the number of components.

Definition at line 412 of file CompositionConverter.cc.

◆ _n_formula()

std::string CASM::CompositionConverter::_n_formula ( const Eigen::VectorXd & vec ) const

private

Return formula for 'n'.

Definition at line 448 of file CompositionConverter.cc.

◆ chem_pot()

Eigen::VectorXd CASM::CompositionConverter::chem_pot ( const Eigen::VectorXd param_chem_pot ) const

Convert dG/dx to dG/dn.

◆ comp_formula()

std::string CASM::CompositionConverter::comp_formula ( size_type i ) const

Return formula for comp(i) in terms of comp_n(A), comp_n(B), ...

Definition at line 219 of file CompositionConverter.cc.

◆ comp_n_formula()

std::string CASM::CompositionConverter::comp_n_formula ( size_type i ) const

Return formula for comp_n(components()[i]) in terms of comp(a), comp(b), ...

Return formula for comp_n(component(i)) in terms of comp(a), comp(b), ...

Definition at line 278 of file CompositionConverter.cc.

◆ comp_var()

std::string CASM::CompositionConverter::comp_var ( size_type i )

static

Composition variable names: "a", "b", ...

Definition at line 29 of file CompositionConverter.cc.

◆ components()

std::vector< std::string > CASM::CompositionConverter::components ( ) const

The order of components in mol composition vectors.

Definition at line 34 of file CompositionConverter.cc.

◆ dmol_composition()

Eigen::VectorXd CASM::CompositionConverter::dmol_composition ( const Eigen::VectorXd & dx ) const

Convert change in parametric composition, 'dx', to change in number of mol per prim, 'dn'.

Convert change in parametric composition, 'dx', to change in number of atoms per prim, 'dn'.

Matches order from components()

Definition at line 91 of file CompositionConverter.cc.

◆ dmol_dparam()

Eigen::MatrixXd CASM::CompositionConverter::dmol_dparam ( ) const

Return the matrix Mij = dn_i/dx_j.

Definition at line 56 of file CompositionConverter.cc.

◆ dparam_composition()

Eigen::VectorXd CASM::CompositionConverter::dparam_composition ( const Eigen::VectorXd & dn ) const

Convert change in number of atoms per prim, 'dn' to change in parametric composition 'dx'.

Parameters

dn	mol composition, matches order from components()

Definition at line 72 of file CompositionConverter.cc.

◆ dparam_dmol()

Eigen::MatrixXd CASM::CompositionConverter::dparam_dmol ( ) const

Return the matrix Mij = dx_i/dn_j.

Definition at line 53 of file CompositionConverter.cc.

◆ end_member()

Eigen::VectorXd CASM::CompositionConverter::end_member ( size_type i ) const

The mol composition of the parameteric composition axes end members.

Matches order from components()

Definition at line 48 of file CompositionConverter.cc.

◆ end_member_formula()

std::string CASM::CompositionConverter::end_member_formula ( size_type i ) const

Return formula for end member.

Definition at line 393 of file CompositionConverter.cc.

◆ independent_compositions()

CompositionConverter::size_type CASM::CompositionConverter::independent_compositions ( ) const

The dimensionality of the composition space.

Examples:

ZrOa: 1
AaB(1-a): 1
AaBbC(1-a-b): 2

Definition at line 23 of file CompositionConverter.cc.

◆ mol_composition()

Eigen::VectorXd CASM::CompositionConverter::mol_composition ( const Eigen::VectorXd & x ) const

Convert parametric composition, 'x', to number of mol per prim, 'n'.

Convert parametric composition, 'x', to number of atoms per prim, 'n'.

Matches order from components()

Definition at line 81 of file CompositionConverter.cc.

◆ mol_formula()

std::string CASM::CompositionConverter::mol_formula ( ) const

Return formula for x->n.

Definition at line 104 of file CompositionConverter.cc.

◆ origin()

Eigen::VectorXd CASM::CompositionConverter::origin ( ) const

The mol composition of the parameteric composition axes origin.

Matches order from components()

Definition at line 42 of file CompositionConverter.cc.

◆ origin_formula()

std::string CASM::CompositionConverter::origin_formula ( ) const

Return formula for origin.

Definition at line 388 of file CompositionConverter.cc.

◆ param_chem_pot()

Eigen::VectorXd CASM::CompositionConverter::param_chem_pot ( const Eigen::VectorXd chem_pot ) const

Convert dG/dn to dG/dx.

Convert chemical potential, 'chem_pot', to parametric chemical potential, 'param_chem_pot'.

Definition at line 98 of file CompositionConverter.cc.

◆ param_chem_pot_formula()

std::string CASM::CompositionConverter::param_chem_pot_formula ( size_type i ) const

Return formula for param_chem_pot(i) in terms of chem_pot(A), chem_pot(B), ...

Ex: param_chem_pot(a) = c0*chem_pot(A) + c1*chem_pot(B) + ...

Assumes chem_pot(Va) == 0

Definition at line 334 of file CompositionConverter.cc.

◆ param_composition()

Eigen::VectorXd CASM::CompositionConverter::param_composition ( const Eigen::VectorXd & n ) const

Convert number of mol per prim, 'n' to parametric composition 'x'.

Convert number of atoms per prim, 'n' to parametric composition 'x'.

Parameters

n	mol composition, matches order from components()

Definition at line 62 of file CompositionConverter.cc.

◆ param_formula()

std::string CASM::CompositionConverter::param_formula ( ) const

Return formula for n->x.

Definition at line 152 of file CompositionConverter.cc.

Member Data Documentation

◆ m_components

std::vector<std::string> CASM::CompositionConverter::m_components

private

List of all allowed components names in the prim, position in vector is reference for origin and end_members.

Definition at line 118 of file CompositionConverter.hh.

◆ m_end_members

Eigen::MatrixXd CASM::CompositionConverter::m_end_members

private

Column vector matrix, rows == m_components.size(), cols == rank of parametric composition space.

Specifies the number mol per prim of end member in parametric composition space

Definition at line 129 of file CompositionConverter.hh.

◆ m_origin

Eigen::VectorXd CASM::CompositionConverter::m_origin

private

Vector, size == m_components.size(), specifying the num_mols_per_prim of each component at the origin in parametric composition space.

Definition at line 123 of file CompositionConverter.hh.

◆ m_to_n

Eigen::MatrixXd CASM::CompositionConverter::m_to_n

private

Conversion matrix: n = origin + m_to_n*x.

where x is parametric composition, and n is number of mol per prim

Definition at line 133 of file CompositionConverter.hh.

◆ m_to_x

Eigen::MatrixXd CASM::CompositionConverter::m_to_x

private

Conversion matrix: x = m_to_x*(n - origin)

where x is parametric composition, and n is number of mol per prim

Definition at line 137 of file CompositionConverter.hh.

The documentation for this class was generated from the following files:

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/CompositionConverter.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/clex/CompositionConverter.cc

Detailed Description

Public Types

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ size_type

Constructor & Destructor Documentation

◆ CompositionConverter() [1/3]

◆ CompositionConverter() [2/3]

◆ CompositionConverter() [3/3]

Member Function Documentation

◆ _add_end_member() [1/2]

◆ _add_end_member() [2/2]

◆ _calc_conversion_matrices()

◆ _check_size()

◆ _n_formula()

◆ chem_pot()

◆ comp_formula()

◆ comp_n_formula()

◆ comp_var()

◆ components()

◆ dmol_composition()

◆ dmol_dparam()

◆ dparam_composition()

◆ dparam_dmol()

◆ end_member()

◆ end_member_formula()

◆ independent_compositions()

◆ mol_composition()

◆ mol_formula()

◆ origin()

◆ origin_formula()

◆ param_chem_pot()

◆ param_chem_pot_formula()

◆ param_composition()

◆ param_formula()

Member Data Documentation

◆ m_components

◆ m_end_members

◆ m_origin

◆ m_to_n

◆ m_to_x