Represents a simulation box used in simulations. More...

Public Types
enum class	Type : int { Rectangular = 0 , Triclinic = 1 }
	Enumeration for the type of the simulation box.

Public Member Functions
	SimulationBox ()
	Default constructor for the SimulationBox class.

bool	operator== (SimulationBox const &) const =default

	SimulationBox (double a, double b, double c)
	Constructs a rectangular SimulationBox with given lengths.

	SimulationBox (double a, double b, double c, double alpha, double beta, double gamma)
	Constructs a SimulationBox with given lengths and angles.

	SimulationBox (double a, double b, double c, double alpha, double beta, double gamma, Type type)
	Constructs a SimulationBox with given lengths, angles, and type.

	SimulationBox (double3x3 m)
	Constructs a SimulationBox with a given cell matrix.

	SimulationBox (double3x3 m, Type type)
	Constructs a SimulationBox with a given cell matrix and type.

ALWAYS_INLINE double3	applyPeriodicBoundaryConditions (const double3 &dr) const
	Applies periodic boundary conditions to a displacement vector.

void	setBoxLengths (double3 lengths)
	Sets the lengths of the simulation box.

void	setBoxAngles (double3 angles)
	Sets the angles of the simulation box.

double3	lengths () const
	Retrieves the lengths of the simulation box.

double3	angles () const
	Retrieves the angles of the simulation box.

double3	randomPosition (RandomNumber &random) const
	Generates a random position within the simulation box.

double3	perpendicularWidths () const
	Calculates the perpendicular widths of the simulation box.

int3	smallestNumberOfUnitCellsForMinimumImagesConvention (double cutOff) const

std::string	printStatus () const
	Returns a string representation of the simulation box.

std::string	printStatus (const SimulationBox &average, const SimulationBox &error) const
	Returns a string representation of the simulation box with averages and errors.

nlohmann::json	jsonStatus () const
	Returns a JSON representation of the simulation box.

SimulationBox &	operator+= (const SimulationBox &b)

void	scale (double scale)
	Scales the simulation box by a scalar factor.

void	scale (int3 scale)
	Scales the simulation box by integer factors along each axis.

SimulationBox	scaled (double scale)
	Returns a new SimulationBox scaled by a scalar factor.

SimulationBox	scaled (int3 scale) const
	Returns a new SimulationBox scaled by integer factors along each axis.

Public Attributes
std::uint64_t	versionNumber {1}

double	lengthA

double	lengthB

double	lengthC

double	angleAlpha

double	angleBeta

double	angleGamma

double3x3	cell

double3x3	inverseCell

double	volume

Type	type

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const SimulationBox &box)

Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, SimulationBox &box)

void	to_json (nlohmann::json &, const SimulationBox &)

void	from_json (const nlohmann::json &, SimulationBox &)

Detailed Description

Represents a simulation box used in simulations.

The SimulationBox struct defines the dimensions and angles of the simulation box. It supports different types, such as rectangular and triclinic, and contains information about the cell matrix and its inverse, as well as the volume of the box.

Constructor & Destructor Documentation

◆ SimulationBox() [1/6]

SimulationBox::SimulationBox ( )

inline

Default constructor for the SimulationBox class.

Initializes a SimulationBox with all lengths and angles set to zero, and sets the cell matrices to zero matrices.

◆ SimulationBox() [2/6]

SimulationBox::SimulationBox	(	double	a,
		double	b,
		double	c
	)

explicit

Constructs a rectangular SimulationBox with given lengths.

Initializes a rectangular SimulationBox with the specified lengths for the sides. Sets the angles to 90 degrees and computes the cell matrices and volume.

Parameters

a	Length of side A.
b	Length of side B.
c	Length of side C.

◆ SimulationBox() [3/6]

SimulationBox::SimulationBox	(	double	a,
		double	b,
		double	c,
		double	alpha,
		double	beta,
		double	gamma
	)

explicit

Constructs a SimulationBox with given lengths and angles.

Initializes a SimulationBox with the specified lengths for the sides and angles. Computes the cell matrices and volume based on the provided dimensions.

Parameters

a	Length of side A.
b	Length of side B.
c	Length of side C.
alpha	Angle between sides B and C (in radians).
beta	Angle between sides A and C (in radians).
gamma	Angle between sides A and B (in radians).

◆ SimulationBox() [4/6]

SimulationBox::SimulationBox	(	double	a,
		double	b,
		double	c,
		double	alpha,
		double	beta,
		double	gamma,
		Type	type
	)

explicit

Constructs a SimulationBox with given lengths, angles, and type.

Initializes a SimulationBox with the specified lengths, angles, and box type. Computes the cell matrices and volume based on the provided dimensions.

Parameters

a	Length of side A.
b	Length of side B.
c	Length of side C.
alpha	Angle between sides B and C (in radians).
beta	Angle between sides A and C (in radians).
gamma	Angle between sides A and B (in radians).
type	The type of the simulation box (Rectangular or Triclinic).

◆ SimulationBox() [5/6]

SimulationBox::SimulationBox ( double3x3 m )

explicit

Constructs a SimulationBox with a given cell matrix.

Initializes a SimulationBox with the specified cell matrix. Computes the lengths and angles from the cell matrix, as well as the inverse cell matrix and volume.

Parameters

m	The cell matrix defining the box dimensions and angles.

◆ SimulationBox() [6/6]

SimulationBox::SimulationBox	(	double3x3	m,
		Type	type
	)

explicit

Constructs a SimulationBox with a given cell matrix and type.

Initializes a SimulationBox with the specified cell matrix and box type. Computes the lengths and angles from the cell matrix, as well as the inverse cell matrix and volume.

Parameters

m	The cell matrix defining the box dimensions and angles.
type	The type of the simulation box (Rectangular or Triclinic).

Member Function Documentation

◆ angles()

double3 SimulationBox::angles ( ) const

Retrieves the angles of the simulation box.

Returns the angles between the sides of the simulation box.

Returns: A double3 containing the angles (angleAlpha, angleBeta, angleGamma) in radians.

◆ applyPeriodicBoundaryConditions()

ALWAYS_INLINE double3 SimulationBox::applyPeriodicBoundaryConditions ( const double3 & dr ) const

inline

Applies periodic boundary conditions to a displacement vector.

Adjusts the displacement vector dr to account for periodic boundary conditions, ensuring that it lies within the primary simulation cell. For rectangular boxes, the method is optimized for performance.

Parameters

dr	The displacement vector to be adjusted.

Returns: The adjusted displacement vector within the primary simulation cell.

◆ jsonStatus()

nlohmann::json SimulationBox::jsonStatus ( ) const

Returns a JSON representation of the simulation box.

Generates a JSON object containing the cell matrix, lengths, and angles of the box.

Returns: A JSON object representing the simulation box.

◆ lengths()

double3 SimulationBox::lengths ( ) const

Retrieves the lengths of the simulation box.

Returns the lengths of the sides of the simulation box.

Returns: A double3 containing the lengths (lengthA, lengthB, lengthC).

◆ perpendicularWidths()

double3 SimulationBox::perpendicularWidths ( ) const

Calculates the perpendicular widths of the simulation box.

Computes the perpendicular widths (shortest distances) along each axis of the box.

Returns: A double3 containing the perpendicular widths along x, y, and z axes.

◆ printStatus() [1/2]

std::string SimulationBox::printStatus ( ) const

Returns a string representation of the simulation box.

Generates a string that includes the cell matrix, lengths, angles, and boundary conditions type.

Returns: A string representing the simulation box.

◆ printStatus() [2/2]

std::string SimulationBox::printStatus	(	const SimulationBox &	average,
		const SimulationBox &	error
	)		const

Returns a string representation of the simulation box with averages and errors.

Generates a string that includes the cell matrix, lengths, angles, and boundary conditions type, along with average values and errors for comparison.

Parameters

average	The average simulation box for comparison.
error	The error simulation box for comparison.

Returns: A string representing the simulation box with averages and errors.

◆ randomPosition()

double3 SimulationBox::randomPosition ( RandomNumber & random ) const

Generates a random position within the simulation box.

Generates a random position within the simulation box using the provided random number generator.

Parameters

random A random number generator.

Returns: A double3 representing a random position within the box.

◆ scale() [1/2]

void SimulationBox::scale ( double scale )

inline

Scales the simulation box by a scalar factor.

Multiplies the lengths of the box by the given scalar and recalculates the cell matrix, inverse cell matrix, and volume.

Parameters

scale The scalar factor to scale the box by.

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◆ scale() [2/2]

void SimulationBox::scale ( int3 scale )

inline

Scales the simulation box by integer factors along each axis.

Multiplies the lengths of the box by the given integer factors along x, y, and z axes, and recalculates the cell matrix, inverse cell matrix, and volume.

Parameters

scale An int3 containing the scaling factors along each axis.

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◆ scaled() [1/2]

SimulationBox SimulationBox::scaled ( double scale )

inline

Returns a new SimulationBox scaled by a scalar factor.

Creates a new SimulationBox with lengths multiplied by the given scalar, and recalculates the cell matrix, inverse cell matrix, and volume.

Parameters

scale The scalar factor to scale the box by.

Returns: A new scaled SimulationBox.

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◆ scaled() [2/2]

SimulationBox SimulationBox::scaled ( int3 scale ) const

inline

Returns a new SimulationBox scaled by integer factors along each axis.

Creates a new SimulationBox with lengths multiplied by the given integer factors, and recalculates the cell matrix, inverse cell matrix, and volume.

Parameters

scale An int3 containing the scaling factors along each axis.

Returns: A new scaled SimulationBox.

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◆ setBoxAngles()

void SimulationBox::setBoxAngles ( double3 angles )

Sets the angles of the simulation box.

Updates the angles of the box and recalculates the cell matrix, inverse cell matrix, and volume based on the new angles. Angles are provided in radians.

Parameters

angles A double3 containing the new angles (angleAlpha, angleBeta, angleGamma).

◆ setBoxLengths()

void SimulationBox::setBoxLengths ( double3 lengths )

Sets the lengths of the simulation box.

Updates the lengths of the box and recalculates the cell matrix, inverse cell matrix, and volume based on the new lengths.

Parameters

lengths A double3 containing the new lengths (lengthA, lengthB, lengthC).

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

src/raspakit/simulationbox.ixx

Public Types

Public Member Functions

Public Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ SimulationBox() [1/6]

◆ SimulationBox() [2/6]

◆ SimulationBox() [3/6]

◆ SimulationBox() [4/6]

◆ SimulationBox() [5/6]

◆ SimulationBox() [6/6]

Member Function Documentation

◆ angles()

◆ applyPeriodicBoundaryConditions()

◆ jsonStatus()

◆ lengths()

◆ perpendicularWidths()

◆ printStatus() [1/2]

◆ printStatus() [2/2]

◆ randomPosition()

◆ scale() [1/2]

◆ scale() [2/2]

◆ scaled() [1/2]

◆ scaled() [2/2]

◆ setBoxAngles()

◆ setBoxLengths()