#include <CanonicalConditions.hh>

Detailed Description

Conditions for a Canonical run: Temperature Composition Tolerance (for comparing conditions)

Definition at line 19 of file CanonicalConditions.hh.

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

	CanonicalConditions (const PrimClex &_primclex, double _temperature, const Eigen::VectorXd &_param_comp, double _tol)
	Constructor. More...

const PrimClex &	primclex () const

double	temperature () const

double	beta () const

Eigen::VectorXd	param_composition () const
	parametric composition: comp_x More...

double	param_composition (Index index) const
	parametric composition: dcomp_x(index) More...

Eigen::VectorXd	mol_composition () const
	mol composition: comp_n More...

double	mol_composition (Index index) const
	mol composition: comp_n(index) More...

double	tolerance () const

void	set_temperature (double in_temp)
	Set the temperature of the current grand canonical condition. More...

void	set_param_composition (const Eigen::VectorXd &in_param_comp)
	Set parametric composition. More...

void	set_param_composition (Index ind, double in_param_comp)
	Set a single parametric composition by specifying an index and a value. More...

CanonicalConditions &	operator+= (const CanonicalConditions &RHS)
	Add temperature and all chemical potentials to *this. More...

CanonicalConditions	operator+ (const CanonicalConditions &RHS) const
	Add temperature and all chemical potentials together and return a new Condition. More...

CanonicalConditions &	operator-= (const CanonicalConditions &RHS)
	Subtract temperature and all chemical potentials to *this. More...

CanonicalConditions	operator- (const CanonicalConditions &RHS) const
	Subtract temperature and all chemical potentials together and return a new Condition. More...

bool	operator== (const CanonicalConditions &RHS) const
	Compare temperature and all chemical potentials to *this. More...

bool	operator!= (const CanonicalConditions &RHS) const
	Compare temperature and all chemical potentials to *this. More...

int	operator/ (const CanonicalConditions &RHS_inc) const
	Divide ALL parameters and return the greatest number in absolute value. More...

Protected Attributes
const PrimClex *	m_primclex

double	m_temperature
	Temperature. More...

double	m_beta
	Inverse temperature. Includes Boltzmann term. More...

Eigen::VectorXd	m_param_composition
	Vector of the param composition. More...

double	m_tolerance
	Tolerance for comparison operators == and !=. More...

Constructor & Destructor Documentation

CASM::Monte::CanonicalConditions::CanonicalConditions ( )

inline

Default constructor.

Definition at line 23 of file CanonicalConditions.hh.

CASM::Monte::CanonicalConditions::CanonicalConditions	(	const PrimClex &	_primclex,
		double	_temperature,
		const Eigen::VectorXd &	_param_comp,
		double	_tol
	)

Constructor.

Parameters

_primclex	PrimClex
_temperature	in K
_param_comp	Parametric composition
_tol	tolerance for comparing conditions
_primclex	PrimClex
_temperature	in K
_param_chem_pot	Parametric composition chemical potential
_tol	tolerance for comparing conditions

Definition at line 17 of file CanonicalConditions.cc.

Member Function Documentation

double CASM::Monte::CanonicalConditions::beta ( ) const

Definition at line 45 of file CanonicalConditions.cc.

Eigen::VectorXd CASM::Monte::CanonicalConditions::mol_composition ( ) const

mol composition: comp_n

Definition at line 60 of file CanonicalConditions.cc.

double CASM::Monte::CanonicalConditions::mol_composition ( Index index ) const

mol composition: comp_n(index)

Definition at line 65 of file CanonicalConditions.cc.

bool CASM::Monte::CanonicalConditions::operator!= ( const CanonicalConditions & RHS ) const

Compare temperature and all chemical potentials to *this.

Definition at line 130 of file CanonicalConditions.cc.

CanonicalConditions CASM::Monte::CanonicalConditions::operator+ ( const CanonicalConditions & RHS ) const

Add temperature and all chemical potentials together and return a new Condition.

Definition at line 102 of file CanonicalConditions.cc.

CanonicalConditions & CASM::Monte::CanonicalConditions::operator+= ( const CanonicalConditions & RHS )

Add temperature and all chemical potentials to *this.

Definition at line 95 of file CanonicalConditions.cc.

CanonicalConditions CASM::Monte::CanonicalConditions::operator- ( const CanonicalConditions & RHS ) const

Subtract temperature and all chemical potentials together and return a new Condition.

Definition at line 114 of file CanonicalConditions.cc.

CanonicalConditions & CASM::Monte::CanonicalConditions::operator-= ( const CanonicalConditions & RHS )

Subtract temperature and all chemical potentials to *this.

Definition at line 107 of file CanonicalConditions.cc.

int CASM::Monte::CanonicalConditions::operator/ ( const CanonicalConditions & RHS_inc ) const

Divide ALL parameters and return the greatest number in absolute value.

Definition at line 134 of file CanonicalConditions.cc.

bool CASM::Monte::CanonicalConditions::operator== ( const CanonicalConditions & RHS ) const

Compare temperature and all chemical potentials to *this.

Definition at line 118 of file CanonicalConditions.cc.

Eigen::VectorXd CASM::Monte::CanonicalConditions::param_composition ( ) const

parametric composition: comp_x

Definition at line 50 of file CanonicalConditions.cc.

double CASM::Monte::CanonicalConditions::param_composition ( Index index ) const

parametric composition: dcomp_x(index)

Definition at line 55 of file CanonicalConditions.cc.

const PrimClex & CASM::Monte::CanonicalConditions::primclex ( ) const

Definition at line 37 of file CanonicalConditions.cc.

void CASM::Monte::CanonicalConditions::set_param_composition ( const Eigen::VectorXd & in_param_comp )

Set parametric composition.

Definition at line 83 of file CanonicalConditions.cc.

void CASM::Monte::CanonicalConditions::set_param_composition	(	Index	ind,
		double	in_param_comp
	)

Set a single parametric composition by specifying an index and a value.

Definition at line 88 of file CanonicalConditions.cc.

void CASM::Monte::CanonicalConditions::set_temperature ( double in_temp )

Set the temperature of the current grand canonical condition.

Definition at line 76 of file CanonicalConditions.cc.

double CASM::Monte::CanonicalConditions::temperature ( ) const

Definition at line 41 of file CanonicalConditions.cc.

double CASM::Monte::CanonicalConditions::tolerance ( ) const

Definition at line 69 of file CanonicalConditions.cc.

Member Data Documentation

double CASM::Monte::CanonicalConditions::m_beta

protected

Inverse temperature. Includes Boltzmann term.

Definition at line 104 of file CanonicalConditions.hh.

Eigen::VectorXd CASM::Monte::CanonicalConditions::m_param_composition

protected

Vector of the param composition.

Definition at line 107 of file CanonicalConditions.hh.

const PrimClex* CASM::Monte::CanonicalConditions::m_primclex

protected

Definition at line 98 of file CanonicalConditions.hh.

double CASM::Monte::CanonicalConditions::m_temperature

protected

Temperature.

Definition at line 101 of file CanonicalConditions.hh.

double CASM::Monte::CanonicalConditions::m_tolerance

protected

Tolerance for comparison operators == and !=.

Definition at line 110 of file CanonicalConditions.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/canonical/CanonicalConditions.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/canonical/CanonicalConditions.cc

Detailed Description

Public Member Functions

Protected Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation