Detailed Description

A repulsive 9-3 potential confining particles within a box.

The walls of the box correspond to the boundaries of the periodic unit cell. Each wall exerts a potential that depends on the distance d from that wall, which is zero for d greater than a cutoff length given by cutoff = 0.4^(1/6) = 0.85837422 sigma, and which

 4 epsilon pi rho   / sigma^9        sigma^6       25     \

u = --------------— | ------— - 7.5 -----— + -------— | 45 sigma^(-3) \ d^9 d^6 sqrt(10) /

for r < cutoff. Potentials arising from different walls are additive near the edges and corners. The divergence of the potential is cutoff at small d at an inner cutoff 0.506079 = 0.129615^(1/3), which is set to yield a cutoff potential of positive 80 epsilon. The potential is independent of the atom type.

Definition at line 42 of file BoxExternal.h.

#include <BoxExternal.h>

Inheritance diagram for Simp::BoxExternal:

Public Member Functions
	BoxExternal ()
	Default constructor. More...

	BoxExternal (const BoxExternal &other)
	Copy constructor. More...

BoxExternal &	operator= (const BoxExternal &other)
	Assignment. More...

Mutators
void	setNAtomType (int nAtomType)
	Set nAtomType value. More...

void	setBoundary (Boundary &boundary)
	Set pointer to Boundary. More...

void	setExternalParameter (double externalParameter)
	Sets external parameter. More...

void	readParameters (std::istream &in)
	Read potential parameters, and initialize other variables. More...

virtual void	loadParameters (Serializable::IArchive &ar)
	Load internal state from an archive. More...

virtual void	save (Serializable::OArchive &ar)
	Save internal state to an archive. More...

void	set (std::string name, double value)

double	get (std::string name) const

Accessors
std::string	className () const
	Return name string "LJPair" for this evaluator class. More...

double	externalParameter () const
	Returns external parameter. More...

double	energy (double d, int i) const
	Returns external potential energy of a particle of type i. More...

double	energy (const Vector &position, int i) const
	Returns external potential energy of a single particle. More...

double	forceScalar (double d, int i) const
	Returns magnitude of the repulsive force. More...

void	getForce (const Vector &position, int type, Vector &force) const
	Returns force caused by the external potential. More...

Public Member Functions inherited from Util::ParamComposite
	ParamComposite ()
	Constructor. More...

	ParamComposite (const ParamComposite &other)
	Copy constructor. More...

	ParamComposite (int capacity)
	Constructor. More...

virtual	~ParamComposite ()
	Virtual destructor. More...

void	resetParam ()
	Resets ParamComposite to its empty state. More...

virtual void	readParam (std::istream &in)
	Read the parameter file block. More...

virtual void	readParamOptional (std::istream &in)
	Read optional parameter file block. More...

virtual void	writeParam (std::ostream &out)
	Write all parameters to an output stream. More...

virtual void	load (Serializable::IArchive &ar)
	Load all parameters from an input archive. More...

virtual void	loadOptional (Serializable::IArchive &ar)
	Load an optional ParamComposite. More...

void	saveOptional (Serializable::OArchive &ar)
	Saves isActive flag, and then calls save() iff isActive is true. More...

void	readParamComposite (std::istream &in, ParamComposite &child, bool next=true)
	Add and read a required child ParamComposite. More...

void	readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true)
	Add and attempt to read an optional child ParamComposite. More...

template<typename Type >
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object. More...

template<typename Type >
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object. More...

template<typename Type >
CArrayParam< Type > &	readCArray (std::istream &in, const char label, Type value, int n)
	Add and read a required C array parameter. More...

template<typename Type >
CArrayParam< Type > &	readOptionalCArray (std::istream &in, const char label, Type value, int n)
	Add and read an optional C array parameter. More...

template<typename Type >
DArrayParam< Type > &	readDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read a required DArray < Type > parameter. More...

template<typename Type >
DArrayParam< Type > &	readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read an optional DArray < Type > parameter. More...

template<typename Type , int N>
FArrayParam< Type, N > &	readFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read a required FArray < Type, N > array parameter. More...

template<typename Type , int N>
FArrayParam< Type, N > &	readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read an optional FArray < Type, N > array parameter. More...

template<typename Type >
CArray2DParam< Type > &	readCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read a required CArray2DParam < Type > 2D C-array. More...

template<typename Type >
CArray2DParam< Type > &	readOptionalCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read an optional CArray2DParam < Type > 2D C-array parameter. More...

template<typename Type >
DMatrixParam< Type > &	readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read a required DMatrix < Type > matrix parameter. More...

template<typename Type >
DMatrixParam< Type > &	readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read an optional DMatrix < Type > matrix parameter. More...

template<typename Type >
DSymmMatrixParam< Type > &	readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read a required symmetrix DMatrix. More...

template<typename Type >
DSymmMatrixParam< Type > &	readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read an optional DMatrix matrix parameter. More...

Begin &	readBegin (std::istream &in, const char *label, bool isRequired=true)
	Add and read a class label and opening bracket. More...

End &	readEnd (std::istream &in)
	Add and read the closing bracket. More...

Blank &	readBlank (std::istream &in)
	Add and read a new Blank object, representing a blank line. More...

void	loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load a required child ParamComposite. More...

void	loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load an optional child ParamComposite if isActive. More...

template<typename Type >
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired)
	Add and load a new ScalarParam < Type > object. More...

template<typename Type >
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value)
	Add and load new required ScalarParam < Type > object. More...

template<typename Type >
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n, bool isRequired)
	Add a C array parameter and load its elements. More...

template<typename Type >
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n)
	Add and load a required CArrayParam< Type > array parameter. More...

template<typename Type >
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired)
	Add an load a DArray < Type > array parameter. More...

template<typename Type >
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n)
	Add and load a required DArray< Type > array parameter. More...

template<typename Type , int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired)
	Add and load an FArray < Type, N > fixed-size array parameter. More...

template<typename Type , int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array)
	Add and load a required FArray < Type > array parameter. More...

template<typename Type >
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np, bool isRequired)
	Add and load a CArray2DParam < Type > C 2D array parameter. More...

template<typename Type >
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np)
	Add and load a required < Type > matrix parameter. More...

template<typename Type >
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired)
	Add and load a DMatrixParam < Type > matrix parameter. More...

template<typename Type >
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and load a required DMatrixParam < Type > matrix parameter. More...

template<typename Type >
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired)
	Add and load a symmetric DSymmMatrixParam < Type > matrix parameter. More...

template<typename Type >
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n)
	Add and load a required DSymmMatrixParam < Type > matrix parameter. More...

void	addParamComposite (ParamComposite &child, bool next=true)
	Add a child ParamComposite object to the format array. More...

Begin &	addBegin (const char *label)
	Add a Begin object representing a class name and bracket. More...

End &	addEnd ()
	Add a closing bracket. More...

Blank &	addBlank ()
	Create and add a new Blank object, representing a blank line. More...

std::string	className () const
	Get class name string. More...

bool	isRequired () const
	Is this ParamComposite required in the input file? More...

bool	isActive () const
	Is this parameter active? More...

Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor. More...

void	setIndent (const ParamComponent &parent, bool next=true)
	Set indent level. More...

std::string	indent () const
	Return indent string for this object (string of spaces). More...

template<class Archive >
void	serialize (Archive &ar, const unsigned int version)
	Serialize this ParamComponent as a string. More...

Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor. More...

Public Member Functions inherited from Util::MpiFileIo
	MpiFileIo ()
	Constructor. More...

	MpiFileIo (const MpiFileIo &other)
	Copy constructor. More...

bool	isIoProcessor () const
	Can this processor do file I/O ? More...

void	setIoCommunicator (MPI::Intracomm &communicator)
	Set the communicator. More...

void	clearCommunicator ()
	Clear (nullify) the communicator. More...

bool	hasIoCommunicator () const
	Does this object have an associated MPI communicator? More...

MPI::Intracomm &	ioCommunicator () const
	Get the MPI communicator by reference. More...

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method. More...

typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method. More...

Static Public Member Functions inherited from Util::ParamComponent
static void	initStatic ()
	Initialize static echo member to false. More...

static void	setEcho (bool echo=true)
	Enable or disable echoing for all subclasses of ParamComponent. More...

static bool	echo ()
	Get echo parameter. More...

Protected Member Functions inherited from Util::ParamComposite
void	setClassName (const char *className)
	Set class name string. More...

void	setIsRequired (bool isRequired)
	Set or unset the isActive flag. More...

void	setIsActive (bool isActive)
	Set or unset the isActive flag. More...

void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component. More...

void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array. More...

template<typename Type >
ScalarParam< Type > &	add (std::istream &in, const char *label, Type &value, bool isRequired=true)
	Add a new required ScalarParam < Type > object. More...

template<typename Type >
CArrayParam< Type > &	addCArray (std::istream &in, const char label, Type value, int n, bool isRequired=true)
	Add (but do not read) a required C array parameter. More...

template<typename Type >
DArrayParam< Type > &	addDArray (std::istream &in, const char *label, DArray< Type > &array, int n, bool isRequired=true)
	Add (but do not read) a DArray < Type > parameter. More...

template<typename Type , int N>
FArrayParam< Type, N > &	addFArray (std::istream &in, const char *label, FArray< Type, N > &array, bool isRequired=true)
	Add (but do not read) a FArray < Type, N > array parameter. More...

template<typename Type >
CArray2DParam< Type > &	addCArray2D (std::istream &in, const char label, Type value, int m, int n, int np, bool isRequired=true)
	Add (but do not read) a CArray2DParam < Type > 2D C-array. More...

template<typename Type >
DMatrixParam< Type > &	addDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired=true)
	Add and read a required DMatrix < Type > matrix parameter. More...

Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor. More...

	ParamComponent (const ParamComponent &other)
	Copy constructor. More...

Constructor & Destructor Documentation

Simp::BoxExternal::BoxExternal ( )

Default constructor.

Definition at line 20 of file BoxExternal.cpp.

References Util::ParamComposite::setClassName().

Simp::BoxExternal::BoxExternal ( const BoxExternal & other )

Copy constructor.

Definition at line 29 of file BoxExternal.cpp.

Member Function Documentation

BoxExternal & Simp::BoxExternal::operator= ( const BoxExternal & other )

Assignment.

Definition at line 43 of file BoxExternal.cpp.

void Simp::BoxExternal::setNAtomType ( int nAtomType )

Set nAtomType value.

Parameters

nAtomType number of atom types.

Definition at line 59 of file BoxExternal.cpp.

References UTIL_THROW.

void Simp::BoxExternal::setBoundary ( Boundary & boundary )

Set pointer to Boundary.

Parameters

boundary Boundary object (used to calculate distances).

Definition at line 73 of file BoxExternal.cpp.

void Simp::BoxExternal::setExternalParameter ( double externalParameter )

Sets external parameter.

Set epsilon to the externalParameter.

Parameters

externalParameter external parameter of system

Definition at line 79 of file BoxExternal.cpp.

References externalParameter(), and UTIL_THROW.

void Simp::BoxExternal::readParameters ( std::istream & in )

virtual

Read potential parameters, and initialize other variables.

Precondition: nAtomType must have been set, by calling setNAtomType().; Boundary must have been set, by calling setBoundary().

Parameters

in	input stream

Reimplemented from Util::ParamComposite.

Definition at line 92 of file BoxExternal.cpp.

References UTIL_THROW.

void Simp::BoxExternal::loadParameters ( Serializable::IArchive & ar )

virtual

Load internal state from an archive.

Parameters

ar	input/loading archive

Reimplemented from Util::ParamComposite.

Definition at line 116 of file BoxExternal.cpp.

References UTIL_THROW.

void Simp::BoxExternal::save ( Serializable::OArchive & ar )

virtual

Save internal state to an archive.

Parameters

ar	output/saving archive

Reimplemented from Util::ParamComposite.

Definition at line 136 of file BoxExternal.cpp.

References UTIL_THROW.

std::string Simp::BoxExternal::className ( ) const

Return name string "LJPair" for this evaluator class.

Return name string "BoxExternal" for this evaluator class.

Definition at line 194 of file BoxExternal.cpp.

double Simp::BoxExternal::externalParameter ( ) const

Returns external parameter.

Return epsilon for externalParameter.

Returns: external parameter

Definition at line 186 of file BoxExternal.cpp.

Referenced by setExternalParameter().

double Simp::BoxExternal::energy	(	double	d,
		int	i
	)		const

inline

Returns external potential energy of a particle of type i.

Parameters

d	distance to the nearest boundary
i	type of particle (not used)

Returns: external potential energy

Definition at line 217 of file BoxExternal.h.

Referenced by energy().

double Simp::BoxExternal::energy	(	const Vector &	position,
		int	i
	)		const

inline

Returns external potential energy of a single particle.

Parameters

position	atomic position Vector
i	atom type.

Returns: external potential energy

Definition at line 233 of file BoxExternal.h.

References Util::Dimension, and energy().

double Simp::BoxExternal::forceScalar	(	double	d,
		int	i
	)		const

inline

Returns magnitude of the repulsive force.

Multiply this quantity by the components of the separation vector to obtain the force vector.

Parameters

d	distance from the nearest wall.
i	atom type id (not used)

Returns: force scalar

Definition at line 250 of file BoxExternal.h.

Referenced by getForce().

void Simp::BoxExternal::getForce	(	const Vector &	position,
		int	type,
		Vector &	force
	)		const

inline

Returns force caused by the external potential.

Parameters

position	atom position
type	atom type id
force	force on the atom (on output)

Definition at line 267 of file BoxExternal.h.

References Util::Dimension, and forceScalar().

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

Detailed Description

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation