IdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables. More...

#include <IdealGasPsiAlpha.h>

Inheritance diagram for IdealGasPsiAlpha:

Public Member Functions
	IdealGasPsiAlpha (const FluidMixture , const FluidComponent , const SO3quad &quad, const TranslationOperator &trans)

void	initState (const ScalarField Vex, ScalarField psi, double scale, double Elo, double Ehi) const

Public Member Functions inherited from IdealGasPomega
	IdealGasPomega (const FluidMixture , const FluidComponent , const SO3quad &quad, const TranslationOperator &trans, unsigned nIndepOverride=0)

void	getDensities (const ScalarField indep, ScalarField N, vector3<> &P0) const
	Given the independent variables indep, compute the site densities N and G=0 component of polarization density P.

double	compute (const ScalarField indep, const ScalarField N, ScalarField *Phi_N, const double Nscale, double &Phi_Nscale) const

void	convertGradients (const ScalarField indep, const ScalarField N, const ScalarField Phi_N, const vector3<> &Phi_P0, ScalarField Phi_indep, const double Nscale) const

Public Member Functions inherited from IdealGas
	IdealGas (int nIndep, const FluidMixture , const FluidComponent )
	Initialize and register to be used with excess functional fex in its fluidMixture.

double	get_Nbulk ()

void	overrideBulk (double Nbulk, double mu)
	Override the values for bulk density and chemical potential set by fluidMixture::initialize()

Protected Member Functions
string	representationName () const

void	initState_o (int o, const matrix3<> &rot, double scale, const ScalarField &Eo, ScalarField *psi) const

void	getDensities_o (int o, const matrix3<> &rot, const ScalarField *psi, ScalarField &logPomega_o) const

void	convertGradients_o (int o, const matrix3<> &rot, const ScalarField &Phi_logPomega_o, ScalarField *Phi_psi) const

Additional Inherited Members
Public Attributes inherited from IdealGas
const int	nIndep
	Number of scalar fields used as independent variables.

const Molecule &	molecule
	Associated molecule geometry.

const GridInfo &	gInfo
	grid specifications

const double	T
	temperature

ScalarFieldArray	V
	external site potentials

Protected Attributes inherited from IdealGasPomega
const SO3quad &	quad
	quadrature for orientation integral

const TranslationOperator &	trans
	translation operator for orientation integral

vector3	pMol
	molecule dipole moment in reference frame

int	oStart

int	oStop
	portion of orientation loop handled by current process

Protected Attributes inherited from IdealGas
double	Nbulk
	equilibirum density of this molecule in the bulk mixture

double	mu
	chemical potential for this molecule

double	corrPrefac
	prefactor for dipolar rotational correlations

Detailed Description

IdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables.

Constructor & Destructor Documentation

IdealGasPsiAlpha::IdealGasPsiAlpha	(	const FluidMixture *	,
		const FluidComponent *	,
		const SO3quad &	quad,
		const TranslationOperator &	trans
	)

Initialize and associate with excess functional fex (and its fluid mixture) Also specify the orientation quadrature and translation operator used for the orientation integrals

Member Function Documentation

void IdealGasPsiAlpha::initState	(	const ScalarField *	Vex,
		ScalarField *	indep,
		double	scale,
		double	Elo,
		double	Ehi
	)		const

virtual

Create an initial guess for the indep, in presence of V and the extra potential Vex The initial guess is typically taken to be scale times what would generate the equilibrium ideal gas density upto caps Elo and Ehi on the molecule energy configurations considered. This would also be a good place to logPrintf useful statistics about the potential for debugging

Reimplemented from IdealGasPomega.

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

fluid/IdealGasPsiAlpha.h

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation