PCM_internal.h File Reference

#include <core/matrix3.h>
#include <core/RadialFunction.h>
#include <core/Operators.h>
#include <core/EnergyComponents.h>
#include <fluid/FluidSolverParams.h>

Classes
struct	NonlinearPCMeval::Screening
	Helper class for ionic screening portion of NonlinearPCM. More...
struct	NonlinearPCMeval::Dielectric
	Helper class for dielectric portion of NonlinearPCM. More...

Namespaces
	ShapeFunction
	Original shape function from [24], [15] and [12].
	ShapeFunctionCANDLE
	Shape function in CANDLE [32].
	ShapeFunctionSGA13
	Shape function for [35].
	ShapeFunctionSoftSphere
	Shape function for the soft-sphere model [7].
	ShapeFunctionSCCS
	Shape function for SCCS models [1].
	NonlinearPCMeval
	Helper classes for NonlinearPCM.

Macros
#define	FLUID_DUMP(object, suffix)
	Convenient macro for dumping scalar fields in dumpDensities() or dumpDebug() More...

Functions
void	ShapeFunction::compute (const ScalarField &n, ScalarField &shape, double nc, double sigma)
	Compute the shape function (0 to 1) given the cavity-determining electron density.
void	ShapeFunction::propagateGradient (const ScalarField &n, const ScalarField &E_shape, ScalarField &E_n, double nc, double sigma)
	Propagate gradient w.r.t shape function to that w.r.t cavity-determining electron density (accumulate to E_n)
void	ShapeFunctionCANDLE::compute (const ScalarField &n, const ScalarFieldTilde &phi, ScalarField &shape, double nc, double sigma, double pCavity)
	Compute shape function that includes charge asymmetry from cavity-determining electron density and vacuum electric potential.
void	ShapeFunctionCANDLE::propagateGradient (const ScalarField &n, const ScalarFieldTilde &phi, const ScalarField &E_shape, ScalarField &E_n, ScalarFieldTilde &E_phi, double &E_pCavity, double nc, double sigma, double pCavity, matrix3<> *E_RRT=0)
	Propagate gradients w.r.t shape function to n, phi and pCavity (accumulate to E_n, E_phi, E_pCavity)
void	ShapeFunctionSGA13::expandDensity (const RadialFunctionG &w, double R, const ScalarField &n, ScalarField &nEx, const ScalarField *A_nEx=0, ScalarField *A_n=0, matrix3<> *E_RRT=0)
	Compute expanded density nEx from n, and optionally propagate gradients from nEx to n (accumulate to A_n)
void	ShapeFunctionSoftSphere::compute (const std::vector< vector3<>> &x, const std::vector< vector3< int >> &reps, const std::vector< double > &radius, ScalarField &shape, double sigma)
	Compute the shape function (0 to 1) given list of atom lattice coordinates x and sphere radii.
void	ShapeFunctionSoftSphere::propagateGradient (const std::vector< vector3<>> &x, const std::vector< vector3< int >> &reps, const std::vector< double > &radius, const ScalarField &shape, const ScalarField &E_shape, std::vector< vector3<>> &E_x, std::vector< double > &E_radius, double sigma)
	Propagate gradient w.r.t shape function to that w.r.t atomic positions.
void	ShapeFunctionSCCS::compute (const ScalarField &n, ScalarField &shape, double rhoMin, double rhoMax, double epsBulk)
	Compute the shape function (0 to 1) given the cavity-determining electron density.
void	ShapeFunctionSCCS::propagateGradient (const ScalarField &n, const ScalarField &E_shape, ScalarField &E_n, double rhoMin, double rhoMax, double epsBulk)
	Propagate gradient w.r.t shape function to that w.r.t cavity-determining electron density (accumulate to E_n)

Detailed Description

Internal implementation shared by solvation models