Detailed Description

template<class Interaction>
class DdMd::BondPotentialImpl< Interaction >

Implementation template for a BondPotential.

Definition at line 28 of file ddMd/potentials/bond/BondPotentialImpl.h.

#include <BondPotentialImpl.h>

Inheritance diagram for DdMd::BondPotentialImpl< Interaction >:

Public Member Functions
	BondPotentialImpl (Simulation &simulation)
	Constructor. More...

	BondPotentialImpl ()
	Default constructor. More...

virtual	~BondPotentialImpl ()
	Destructor. More...

Initialization and Serialization
virtual void	setNBondType (int nAtomType)
	Set the maximum number of atom types. More...

virtual void	readParameters (std::istream &in)
	Read potential energy parameters. 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...

Interaction interface
virtual double	bondEnergy (double rsq, int bondTypeId) const
	Return pair energy for a single pair. More...

virtual double	bondForceOverR (double rsq, int bondTypeId) const
	Return force / separation for a single pair. More...

virtual double	randomBondLength (Random *random, double beta, int bondTypeId) const
	Return force / separation for a single pair. More...

void	set (std::string name, int bondTypeId, double value)
	Modify a bond parameter, identified by a string. More...

double	get (std::string name, int bondTypeId) const
	Get a parameter value, identified by a string. More...

virtual std::string	interactionClassName () const
	Return pair interaction class name (e.g., "HarmonicBond"). More...

const Interaction &	interaction () const
	Return bond interaction by const reference. More...

Interaction &	interaction ()
	Return bond interaction by reference. More...

Total Energy, Force and Stress
virtual void	computeForces ()
	Add the bond forces for all atoms. More...

virtual void	computeEnergy (MPI::Intracomm &communicator)
	Compute the total bond energy for all processors. More...

virtual void	computeStress (MPI::Intracomm &communicator)
	Compute the covalent bond stress. More...

virtual void	computeForcesAndStress (MPI::Intracomm &communicator)
	Compute bond forces and stress. More...

Public Member Functions inherited from DdMd::BondPotential
	BondPotential (Simulation &simulation)
	Constructor. More...

	BondPotential ()
	Default constructor. More...

	~BondPotential ()
	Destructor. More...

void	associate (Boundary &boundary, GroupStorage< 2 > &storage)
	Create association with related objects. More...

Public Member Functions inherited from DdMd::Potential
	Potential ()
	Constructor. More...

virtual	~Potential ()
	Destructor. More...

void	setReverseUpdateFlag (bool reverseUpdateFlag)
	Set flag to identify if reverse communication is enabled. More...

bool	reverseUpdateFlag () const
	Get flag to identify if reverse communication is enabled. More...

double	energy () const
	Return the total potential, from all processors. More...

void	unsetEnergy ()
	Mark the energy as unknown (nullify). More...

bool	isEnergySet () const
	Is the energy set (known)? More...

Tensor	stress () const
	Return the stress tensor. More...

double	pressure () const
	Return the pressure. More...

void	unsetStress ()
	Mark the stress as unknown (nullify). More...

bool	isStressSet () const
	Is the stress set (known)? More...

virtual bool	isValid (MPI::Intracomm &communicator) const
	Is the potential in a valid internal state? 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 DdMd::BondPotential
Boundary &	boundary () const
	Return boundary by reference. More...

GroupStorage< 2 > &	storage () const
	Return bond storage by reference. More...

Protected Member Functions inherited from DdMd::Potential
void	setEnergy (double energy)
	Set a value for the total energy. More...

void	setStress (const Tensor &stress)
	Set a value for the total stress. More...

void	incrementPairStress (const Vector &f, const Vector &dr, Tensor &stress) const
	Add a pair contribution to the stress tensor. More...

void	reduceEnergy (double localEnergy, MPI::Intracomm &communicator)
	Add local energies from all processors, set energy on master. More...

void	reduceStress (Tensor &localStress, MPI::Intracomm &communicator)
	Add local stresses from all processors, set total on master. 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

template<class Interaction >

DdMd::BondPotentialImpl< Interaction >::BondPotentialImpl ( Simulation & simulation )

Constructor.

This is the primary constructor, which is used in a simulation.

Parameters

simulation parent Simulation

Definition at line 237 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::Simulation::nBondType(), and DdMd::BondPotentialImpl< Interaction >::setNBondType().

template<class Interaction >

DdMd::BondPotentialImpl< Interaction >::BondPotentialImpl ( )

Default constructor.

This constructor is provided to simplify unit testing.

Definition at line 250 of file ddMd/potentials/bond/BondPotentialImpl.h.

template<class Interaction >

DdMd::BondPotentialImpl< Interaction >::~BondPotentialImpl ( )

virtual

Destructor.

Definition at line 260 of file ddMd/potentials/bond/BondPotentialImpl.h.

Member Function Documentation

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::setNBondType ( int nAtomType )

virtual

Set the maximum number of atom types.

This should be called by the user iff the object is instantiated with the default constructor. It is called internally by the main constructor BondPotentialImpl(Simulation& ).

Parameters

nAtomType maximum number of atom types (max index + 1)

Implements DdMd::BondPotential.

Definition at line 271 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::BondPotentialImpl< Interaction >::interaction().

Referenced by DdMd::BondPotentialImpl< Interaction >::BondPotentialImpl().

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::readParameters ( std::istream & in )

virtual

Read potential energy parameters.

This method reads the bond potential Interaction parameter block.

Precondition: nBondType must be set

Parameters

in	input parameter file

Reimplemented from Util::ParamComposite.

Definition at line 278 of file ddMd/potentials/bond/BondPotentialImpl.h.

References Util::ParamComposite::addParamComposite(), DdMd::BondPotentialImpl< Interaction >::interaction(), and UTIL_CHECK.

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::loadParameters ( Serializable::IArchive & ar )

virtual

Load internal state from an archive.

Precondition: nBondType must be set

Parameters

ar	input/loading archive

Reimplemented from Util::ParamComposite.

Definition at line 292 of file ddMd/potentials/bond/BondPotentialImpl.h.

References Util::ParamComposite::addParamComposite(), DdMd::BondPotentialImpl< Interaction >::interaction(), and UTIL_CHECK.

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::save ( Serializable::OArchive & ar )

virtual

Save internal state to an archive.

Parameters

ar	output/saving archive

Reimplemented from Util::ParamComposite.

Definition at line 305 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::BondPotentialImpl< Interaction >::interaction().

template<class Interaction >

double DdMd::BondPotentialImpl< Interaction >::bondEnergy	(	double	rsq,
		int	bondTypeId
	)		const

virtual

Return pair energy for a single pair.

Implements DdMd::BondPotential.

Definition at line 313 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::BondPotentialImpl< Interaction >::interaction().

Referenced by DdMd::BondPotentialImpl< Interaction >::computeEnergy().

template<class Interaction >

double DdMd::BondPotentialImpl< Interaction >::bondForceOverR	(	double	rsq,
		int	bondTypeId
	)		const

virtual

Return force / separation for a single pair.

Implements DdMd::BondPotential.

Definition at line 321 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::BondPotentialImpl< Interaction >::interaction(), and DdMd::BondPotentialImpl< Interaction >::randomBondLength().

template<class Interaction >

double DdMd::BondPotentialImpl< Interaction >::randomBondLength	(	Random *	random,
		double	beta,
		int	bondTypeId
	)		const

virtual

Return force / separation for a single pair.

Implements DdMd::BondPotential.

Definition at line 330 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::BondPotentialImpl< Interaction >::interaction().

Referenced by DdMd::BondPotentialImpl< Interaction >::bondForceOverR().

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::set	(	std::string	name,
		int	bondTypeId,
		double	value
	)

inlinevirtual

Modify a bond parameter, identified by a string.

Parameters

name	parameter variable name
bondTypeId	type index of first atom
value	new value of parameter

Implements DdMd::BondPotential.

Definition at line 345 of file ddMd/potentials/bond/BondPotentialImpl.h.

template<class Interaction >

double DdMd::BondPotentialImpl< Interaction >::get	(	std::string	name,
		int	bondTypeId
	)		const

inlinevirtual

Get a parameter value, identified by a string.

Parameters

name	parameter variable name
bondTypeId	type index of first atom

Implements DdMd::BondPotential.

Definition at line 354 of file ddMd/potentials/bond/BondPotentialImpl.h.

template<class Interaction >

std::string DdMd::BondPotentialImpl< Interaction >::interactionClassName ( ) const

virtual

Return pair interaction class name (e.g., "HarmonicBond").

Implements DdMd::BondPotential.

Definition at line 337 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::BondPotentialImpl< Interaction >::interaction().

template<class Interaction >

const Interaction & DdMd::BondPotentialImpl< Interaction >::interaction ( ) const

inline

Return bond interaction by const reference.

Definition at line 368 of file ddMd/potentials/bond/BondPotentialImpl.h.

Referenced by DdMd::BondPotentialImpl< Interaction >::bondEnergy(), DdMd::BondPotentialImpl< Interaction >::bondForceOverR(), DdMd::BondPotentialImpl< Interaction >::interactionClassName(), DdMd::BondPotentialImpl< Interaction >::loadParameters(), DdMd::BondPotentialImpl< Interaction >::randomBondLength(), DdMd::BondPotentialImpl< Interaction >::readParameters(), DdMd::BondPotentialImpl< Interaction >::save(), and DdMd::BondPotentialImpl< Interaction >::setNBondType().

template<class Interaction >

Interaction & DdMd::BondPotentialImpl< Interaction >::interaction ( )

inline

Return bond interaction by reference.

Definition at line 361 of file ddMd/potentials/bond/BondPotentialImpl.h.

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::computeForces ( )

virtual

Add the bond forces for all atoms.

Implements DdMd::Potential.

Definition at line 375 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::GroupStorage< N >::begin(), DdMd::BondPotential::boundary(), Simp::OrthorhombicBoundary::distanceSq(), DdMd::Atom::force(), DdMd::Atom::isGhost(), Util::PArrayIterator< Group< N > >::notEnd(), DdMd::Atom::position(), and DdMd::BondPotential::storage().

Referenced by DdMd::BondPotentialImpl< Interaction >::computeForcesAndStress().

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::computeEnergy ( MPI::Intracomm & communicator )

virtual

Compute the total bond energy for all processors.

Call on all processors (MPI reduce operation).

Implements DdMd::Potential.

Definition at line 411 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::GroupStorage< N >::begin(), DdMd::BondPotentialImpl< Interaction >::bondEnergy(), DdMd::BondPotential::boundary(), Simp::OrthorhombicBoundary::distanceSq(), DdMd::Potential::isEnergySet(), DdMd::Atom::isGhost(), Util::PArrayIterator< Group< N > >::notEnd(), DdMd::Atom::position(), DdMd::Potential::reduceEnergy(), and DdMd::BondPotential::storage().

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::computeStress ( MPI::Intracomm & communicator )

virtual

Compute the covalent bond stress.

Call on all processors.

Reimplemented from DdMd::Potential.

Definition at line 460 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::GroupStorage< N >::begin(), DdMd::BondPotential::boundary(), Simp::OrthorhombicBoundary::distanceSq(), DdMd::Potential::incrementPairStress(), DdMd::Atom::isGhost(), DdMd::Potential::isStressSet(), Util::PArrayIterator< Group< N > >::notEnd(), DdMd::Atom::position(), DdMd::Potential::reduceStress(), DdMd::BondPotential::storage(), Simp::OrthorhombicBoundary::volume(), and Util::Tensor::zero().

template<class Interaction >

void DdMd::BondPotentialImpl< Interaction >::computeForcesAndStress ( MPI::Intracomm & communicator )

virtual

Compute bond forces and stress.

Call on all processors.

Reimplemented from DdMd::Potential.

Definition at line 515 of file ddMd/potentials/bond/BondPotentialImpl.h.

References DdMd::GroupStorage< N >::begin(), DdMd::BondPotential::boundary(), DdMd::BondPotentialImpl< Interaction >::computeForces(), Simp::OrthorhombicBoundary::distanceSq(), DdMd::Atom::force(), DdMd::Potential::incrementPairStress(), DdMd::Atom::isGhost(), DdMd::Potential::isStressSet(), Util::PArrayIterator< Group< N > >::notEnd(), DdMd::Atom::position(), DdMd::Potential::reduceStress(), DdMd::BondPotential::storage(), Simp::OrthorhombicBoundary::volume(), and Util::Tensor::zero().

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

ddMd/potentials/bond/BondPotentialImpl.h

Detailed Description

template<class Interaction> class DdMd::BondPotentialImpl< Interaction >

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation

template<class Interaction>
class DdMd::BondPotentialImpl< Interaction >