IdealGasPsiAlpha Class Reference

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::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

initState()

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.

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

• fluid/IdealGasPsiAlpha.h