Base class for all PCMs. More...

#include <PCM.h>

Inheritance diagram for PCM:

Public Member Functions
	PCM (const Everything &e, const FluidSolverParams &fsp)

void	dumpDensities (const char *filenamePattern) const
	dump cavity shape functions

void	dumpDebug (const char *filenamePattern) const
	generate fluidDebug text file with common info to all PCMs

Public Member Functions inherited from FluidSolver
	FluidSolver (const Everything &e, const FluidSolverParams &fsp)
	atomic positions per species in the relevant coordinate system (depending on embedding option) More...

double	ionWidthMuCorrection () const
	correction to electron chemical potential due to finite ion width in fluid interaction

bool	useGummel () const

void	set (const ScalarFieldTilde &rhoExplicitTilde, const ScalarFieldTilde &nCavityTilde)

double	get_Adiel_and_grad (ScalarFieldTilde Adiel_rhoExplicitTilde=0, ScalarFieldTilde Adiel_nCavityTilde=0, IonicGradient *extraForces=0, bool electricOnly=false) const

virtual double	bulkPotential ()

virtual bool	prefersGummel () const =0
	Specify whether fluid prefers a gummel loop (true) or is minimized each time (false)

virtual void	loadState (const char *filename)=0
	Initialize fluid state from a file.

virtual void	saveState (const char *filename) const =0
	Save fluid state to a file.

virtual void	minimizeFluid ()=0
	Minimize fluid side (holding explicit electronic system fixed)

Protected Member Functions
virtual void	printDebug (FILE *fp) const
	over-ride to get extra PCM-specific output in fluidDebug text file

void	updateCavity ()
	update shape function(s) from nCavity, and energies dependent upon shape alone

void	propagateCavityGradients (const ScalarField &A_shape, ScalarField &A_nCavity, ScalarFieldTilde &A_rhoExplicitTilde, bool electricOnly) const
	propagate A_shape (+ cached Acavity_shape) and accumulate to those w.r.t nCavity and rhoExplicitTilde

void	setExtraForces (IonicGradient *forces, const ScalarFieldTilde &A_nCavityTilde) const
	set extra fluid forces (vdw and full-core forces, when applicable)

ScalarFieldTilde	getFullCore () const
	get full core correction for PCM variants that need them

Protected Member Functions inherited from FluidSolver
virtual void	set_internal (const ScalarFieldTilde &rhoExplicitTilde, const ScalarFieldTilde &nCavityTilde)=0
	Fluid-dependent implementation of set()

virtual double	get_Adiel_and_grad_internal (ScalarFieldTilde &Adiel_rhoExplicitTilde, ScalarFieldTilde &Adiel_nCavityTilde, IonicGradient *extraForces, bool electricOnly) const =0
	Fluid-dependent implementation of get_Adiel_and_grad()

Static Protected Member Functions
static ScalarFieldTilde	coulomb (const ScalarFieldTilde &rho)

Protected Attributes
EnergyComponents	Adiel
	PCM energy components.

ScalarFieldTilde	rhoExplicitTilde
	Charge density of explicit (electronic) system.

ScalarField	nCavity

ScalarField	tauCavity

ScalarField	nCavityEx [2]
	Cavity determining electron density (or product for SaLSA, or KE density for SG14tauVW, and expanded electron densities for the SGA13 variant)

ScalarField	shape

ScalarField	shapeVdw
	Electrostatic cavity shape function (and separate cavitation/dispersion shape function for the SGA13 variant)

std::vector< RadialFunctionG >	Sf
	spherically-averaged structure factors for each solvent site

std::vector< int >	atomicNumbers
	atomic number for each solvent site (for dispersion interactions)

Additional Inherited Members
Public Attributes inherited from FluidSolver
const Everything &	e

const GridInfo &	gInfo

const FluidSolverParams &	fsp

double	epsBulk

double	epsInf
	bulk dielectric constants of fluid

double	k2factor
	prefactor to screening term (0 => no ionic screening)

std::vector< std::vector< vector3<> > >	atpos

Detailed Description

Base class for all PCMs.

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

Public Member Functions