molecule Class Reference

Inheritance diagram for molecule:

Collaboration diagram for molecule:


Classes
class	constantProperties
	Class to hold molecule constant properties. More...
class	trackData
	Class used to pass tracking data to the trackToFace function. More...
Public Types
enum	specialTypes { SPECIAL_TETHERED = -1, SPECIAL_FROZEN = -2, NOT_SPECIAL = 0, SPECIAL_USER = 1 }
Public Member Functions
	molecule (const Cloud< molecule > &c, const vector &position, const label celli, const tensor &Q, const vector &v, const vector &a, const vector &pi, const vector &tau, const vector &specialPosition, const constantProperties &constProps, const label special, const label id)
	Construct from components.
	molecule (const Cloud< molecule > &c, Istream &is, bool readFields=true)
	Construct from Istream.
autoPtr< molecule >	clone () const
	Construct and return a clone.
bool	move (trackData &)
void	transformProperties (const tensor &T)
	Transform the physical properties of the particle.
void	transformProperties (const vector &separation)
	Transform the physical properties of the particle.
void	setSitePositions (const constantProperties &constProps)
void	setSiteSizes (label size)
const tensor &	Q () const
tensor &	Q ()
const vector &	v () const
vector &	v ()
const vector &	a () const
vector &	a ()
const vector &	pi () const
vector &	pi ()
const vector &	tau () const
vector &	tau ()
const List< vector > &	siteForces () const
List< vector > &	siteForces ()
const List< vector > &	sitePositions () const
List< vector > &	sitePositions ()
const vector &	specialPosition () const
vector &	specialPosition ()
scalar	potentialEnergy () const
scalar &	potentialEnergy ()
const tensor &	rf () const
tensor &	rf ()
label	special () const
bool	tethered () const
label	id () const
bool	hitPatch (const polyPatch &, molecule::trackData &td, const label patchI)
	Overridable function to handle the particle hitting a patch.
bool	hitPatch (const polyPatch &p, int &td, const label patchI)
	Overridable function to handle the particle hitting a patch.
void	hitProcessorPatch (const processorPolyPatch &, molecule::trackData &td)
	Overridable function to handle the particle hitting a processorPatch.
void	hitProcessorPatch (const processorPolyPatch &, int &)
	Overridable function to handle the particle hitting a processorPatch.
void	hitWallPatch (const wallPolyPatch &, molecule::trackData &td)
	Overridable function to handle the particle hitting a wallPatch.
void	hitWallPatch (const wallPolyPatch &, int &)
	Overridable function to handle the particle hitting a wallPatch.
void	hitPatch (const polyPatch &, molecule::trackData &td)
	Overridable function to handle the particle hitting a polyPatch.
void	hitPatch (const polyPatch &, int &)
	Overridable function to handle the particle hitting a polyPatch.
Static Public Member Functions
static void	readFields (moleculeCloud &mC)
static void	writeFields (const moleculeCloud &mC)
Friends
class	Cloud< molecule >
Ostream &	operator<< (Ostream &, const molecule &)

Detailed Description

Foam::molecule.

Source files

Definition at line 52 of file molecule.H.

Member Enumeration Documentation

enum specialTypes

Enumerator:

SPECIAL_TETHERED
SPECIAL_FROZEN
NOT_SPECIAL
SPECIAL_USER

Definition at line 63 of file molecule.H.

Constructor & Destructor Documentation

molecule	(	const Cloud< molecule > &	c,
		const vector &	position,
		const label	celli,
		const tensor &	Q,
		const vector &	v,
		const vector &	a,
		const vector &	pi,
		const vector &	tau,
		const vector &	specialPosition,
		const constantProperties &	constProps,
		const label	special,
		const label	id
	)			`[inline]`

Construct from components.

Definition at line 213 of file moleculeI.H.

molecule	(	const Cloud< molecule > &	c,
		Istream &	is,
		bool	readFields = `true`
	)

Construct from Istream.

Definition at line 25 of file moleculeIO.C.

References IOstream::ASCII, IOstream::format(), Istream::read(), and Foam::readScalar().

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Member Function Documentation

autoPtr<molecule> clone ( ) const [inline]

Construct and return a clone.

Reimplemented from Particle< molecule >.

Definition at line 256 of file molecule.H.

bool move ( molecule::trackData & td )

Definition at line 75 of file molecule.C.

void transformProperties ( const tensor & T ) [virtual]

Transform the physical properties of the particle.

according to the given transformation tensor

Reimplemented from Particle< molecule >.

Definition at line 202 of file molecule.C.

void transformProperties ( const vector & separation ) [virtual]

Transform the physical properties of the particle.

according to the given separation vector

Reimplemented from Particle< molecule >.

Definition at line 212 of file molecule.C.

References Particle< molecule >::position_.

void setSitePositions ( const constantProperties & constProps )

Definition at line 221 of file molecule.C.

References molecule::SPECIAL_TETHERED.

void setSiteSizes ( label size )

Definition at line 227 of file molecule.C.

const Foam::tensor & Q ( ) const [inline]

Definition at line 471 of file moleculeI.H.

Foam::tensor & Q ( ) [inline]

Definition at line 477 of file moleculeI.H.

const Foam::vector & v ( ) const [inline]

Definition at line 483 of file moleculeI.H.

Foam::vector & v ( ) [inline]

Definition at line 489 of file moleculeI.H.

const Foam::vector & a ( ) const [inline]

Definition at line 495 of file moleculeI.H.

Foam::vector & a ( ) [inline]

Definition at line 501 of file moleculeI.H.

const Foam::vector & pi ( ) const [inline]

Definition at line 507 of file moleculeI.H.

Foam::vector & pi ( ) [inline]

Definition at line 513 of file moleculeI.H.

const Foam::vector & tau ( ) const [inline]

Definition at line 519 of file moleculeI.H.

Foam::vector & tau ( ) [inline]

Definition at line 525 of file moleculeI.H.

const Foam::List< Foam::vector > & siteForces ( ) const [inline]

Definition at line 531 of file moleculeI.H.

Foam::List< Foam::vector > & siteForces ( ) [inline]

Definition at line 537 of file moleculeI.H.

const Foam::List< Foam::vector > & sitePositions ( ) const [inline]

Definition at line 543 of file moleculeI.H.

Foam::List< Foam::vector > & sitePositions ( ) [inline]

Definition at line 549 of file moleculeI.H.

const Foam::vector & specialPosition ( ) const [inline]

Definition at line 555 of file moleculeI.H.

Foam::vector & specialPosition ( ) [inline]

Definition at line 561 of file moleculeI.H.

Foam::scalar potentialEnergy ( ) const [inline]

Definition at line 567 of file moleculeI.H.

Foam::scalar & potentialEnergy ( ) [inline]

Definition at line 573 of file moleculeI.H.

const Foam::tensor & rf ( ) const [inline]

Definition at line 579 of file moleculeI.H.

Foam::tensor & rf ( ) [inline]

Definition at line 585 of file moleculeI.H.

Foam::label special ( ) const [inline]

Definition at line 591 of file moleculeI.H.

bool tethered ( ) const [inline]

Definition at line 597 of file moleculeI.H.

Foam::label id ( ) const [inline]

Definition at line 603 of file moleculeI.H.

bool hitPatch	(	const polyPatch &	,
		molecule::trackData &	td,
		const label	patchI
	)

Overridable function to handle the particle hitting a patch.

Executed before other patch-hitting functions

Definition at line 236 of file molecule.C.

References List< T >::setSize().

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bool hitPatch	(	const polyPatch &	p,
		int &	td,
		const label	patchI
	)

Overridable function to handle the particle hitting a patch.

Executed before other patch-hitting functions without trackData

Definition at line 247 of file molecule.C.

void hitProcessorPatch	(	const processorPolyPatch &	,
		molecule::trackData &	td
	)

Overridable function to handle the particle hitting a processorPatch.

Definition at line 258 of file molecule.C.

void hitProcessorPatch	(	const processorPolyPatch &	,
		int &
	)

Overridable function to handle the particle hitting a processorPatch.

without trackData

Definition at line 268 of file molecule.C.

References trackData::switchProcessor.

void hitWallPatch	(	const wallPolyPatch &	wpp,
		molecule::trackData &	td
	)

Overridable function to handle the particle hitting a wallPatch.

Definition at line 276 of file molecule.C.

void hitWallPatch	(	const wallPolyPatch &	,
		int &
	)

Overridable function to handle the particle hitting a wallPatch.

without trackData

Definition at line 295 of file molecule.C.

void hitPatch	(	const polyPatch &	,
		molecule::trackData &	td
	)

Overridable function to handle the particle hitting a polyPatch.

Definition at line 303 of file molecule.C.

void hitPatch	(	const polyPatch &	,
		int &
	)

Overridable function to handle the particle hitting a polyPatch.

without trackData

Definition at line 313 of file molecule.C.

References trackData::keepParticle.

void readFields ( moleculeCloud & mC ) [static]

Definition at line 92 of file moleculeIO.C.

void writeFields ( const moleculeCloud & mC ) [static]

Definition at line 144 of file moleculeIO.C.

Friends And Related Function Documentation

friend class Cloud< molecule > [friend]

Definition at line 226 of file molecule.H.

Ostream& operator<<	(	Ostream &	,
		const molecule &
	)			`[friend]`

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

src/lagrangian/molecularDynamics/molecule/molecule/molecule.H
src/lagrangian/molecularDynamics/molecule/molecule/molecule.C
src/lagrangian/molecularDynamics/molecule/molecule/moleculeI.H
src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C

molecule Class Reference

Classes

Public Types

Public Member Functions

Static Public Member Functions

Friends

Detailed Description

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation