Image method. More...

#include <COPSSImage.h>

Inheritance diagram for SSAGES::COPSSImage:

Public Member Functions
	COPSSImage (boost::mpi::communicator &comm, unsigned int frequency, double einner, int ion_type_start, std::vector< double > atomTypeRadius)
	Constructor. More...

void	force_pol (Snapshot *, size_t, size_t, size_t)
	Image method kernel function, 1st order currently.

void	PreSimulation (Snapshot *, const CVList &) override
	Pre-simulation hook.

void	PostIntegration (Snapshot *snapshot, const CVList &) override
	Post-integration hook.

void	PostSimulation (Snapshot *, const CVList &) override
	Post-simulation hook.

void	Serialize (Json::Value &) const override
	Serialize the class. More...

	~COPSSImage ()
	Destructor.

Public Member Functions inherited from SSAGES::Constraint
	Constraint (unsigned int frequency, boost::mpi::communicator &comm)
	Constructor. More...

virtual	~Constraint ()
	Destructor.

Public Member Functions inherited from SSAGES::EventListener
	EventListener (uint frequency)
	Constructor. More...

uint	GetFrequency () const
	Get frequency of event listener. More...

virtual void	PreSimulation (Snapshot *snapshot, const class CVManager &cvmanager)=0
	Method call prior to simulation initiation. More...

virtual void	PostIntegration (Snapshot *snapshot, const class CVManager &cvmanager)=0
	Method call post integration. More...

virtual void	PostSimulation (Snapshot *snapshot, const class CVManager &cvmanager)=0
	Method call post simulation. More...

virtual	~EventListener ()
	Destructor.

Public Attributes
double	e_
	Gauss integration auxiliary parameter e.

double	ginv_
	Gauss integration auxiliary parameter g inverse.

double	Rxkj
	Auxiliary variable R_kj for image kernel functions (x component).

double	Rykj
	Auxiliary variable R_kj for image kernel functions (y component).

double	Rzkj
	Auxiliary variable R_kj for image kernel functions (z component).

double	Rkj2
	Auxiliary variable R_kj squared.

double	rkj
	Auxiliary variable r_kj.

double	Rxij
	Auxiliary variable R_ij (x component).

double	Ryij
	Auxiliary variable R_ij (y component).

double	Rzij
	Auxiliary variable R_ij (z component).

double	Rij2
	Auxiliary variable R_ij squared.

double	rij
	Auxiliary variable r_ij.

double	ukj
	Auxiliary variable u_kj.

double	vkj
	Auxiliary variable v_kj.

double	wkj
	Auxiliary variable w_kj.

double	aux1
	Auxiliary variable.

double	aux2
	Yet another auxiliary variable.

double	auxv_x_integ
	Auxiliary variable for integration (x component).

double	auxv_y_integ
	Auxiliary variable for integration (y component).

double	auxv_z_integ
	Auxiliary variable for integration (z component).

double	aux3_integ
	Auxiliary variable for integration.

double	aux3Sqrt_integ
	Auxiliary variable, square root of integration result.

double	auxv_x_delta
	Auxiliary variable, delta (x component).

double	auxv_y_delta
	Auxiliary variable, delta (y component).

double	auxv_z_delta
	Auxiliary variable, delta (z component).

double	aux3_delta
	Auxiliary variable, delta.

double	aux3Sqrt_delta
	Auxiliary variable, square root of delta.

double	aa
	Auxiliary variable.

Private Attributes
double	einner_
	Dielectric constant of polarizable particles.

int	ion_type_start_
	Where non polarizable particles start.

double	eouter_
	Dielectric constant of outside continuum.

double	qqrd2e_
	unit conversion constant.

double	xlo = 0.0
	Lower value for x.

double	xhi = 1.0
	Upper value for x.

int	ngauss = 5
	Number of gaussian integrations.

double	xg0_ [5] = {-0.9061798459386640,-0.5384693101056831,0.00000000000000000,0.5384693101056831,0.9061798459386640}
	Magic numbers for x.

double	wg0_ [5] = {0.2369268850561891,0.4786286704993665,0.5688888888888889,0.4786286704993665,0.2369268850561891}
	Magic numbers for the weight.

std::vector< double >	atomTypeRadius_
	List of radii for all atom types.

Additional Inherited Members
Static Public Member Functions inherited from SSAGES::Constraint
static Constraint *	BuildConstraint (const Json::Value &json, boost::mpi::communicator &comm)
	Build a constraint from a JSON node. More...

static Constraint *	BuildConstraint (const Json::Value &json, boost::mpi::communicator &comm, const std::string &path)
	Overloaded function allowing JSON path specification. More...

static void	BuildConstraint (const Json::Value &json, ConstraintList &clist, boost::mpi::communicator &comm, const std::string &path)
	Build constraint. More...

Protected Attributes inherited from SSAGES::Constraint
boost::mpi::communicator	comm_
	MPI global communicator.

Detailed Description

Image method.

Image method to include polarization corrections into electrostatic interactions for systems where dielectric objects are embedded in dielectric continuum.

Definition at line 39 of file COPSSImage.h.

Constructor & Destructor Documentation

SSAGES::COPSSImage::COPSSImage	(	boost::mpi::communicator &	comm,
		unsigned int	frequency,
		double	einner,
		int	ion_type_start,
		std::vector< double >	atomTypeRadius
	)

inline

Constructor.

Parameters

comm	MPI global communicator.
frequency	Frequency with which this method is invoked.
einner	Inner bound for electrostatics.
ion_type_start	The ion type to start with.
atomTypeRadius	List of atom radii.