Detailed Description

A decorator for a point particle that has an electrostatic charge.

The charge itself should be given in atomic units; i.e. the charge on a proton is +1 and on an electron, -1.

See Also: CoulombPairScore

Definition at line 31 of file Charged.h.

Public Member Functions
	Charged (::IMP::Model *m,::IMP::ParticleIndex id)

	Charged (const IMP::ParticleAdaptor &d)

Float	get_charge () const

void	set_charge (Float t)

void	show (std::ostream &out=std::cout) const

Public Member Functions inherited from IMP::core::XYZ
	XYZ (::IMP::Model *m,::IMP::ParticleIndex id)

	XYZ (const IMP::ParticleAdaptor &d)

void	add_to_derivative (int i, Float v, DerivativeAccumulator &d)

void	add_to_derivatives (const algebra::Vector3D &v, DerivativeAccumulator &d)
	Add the vector v to the derivative vector of the x,y,z coordinates. More...

Float	get_coordinate (int i) const
	Get the ith coordinate. More...

const algebra::Vector3D &	get_coordinates () const
	Convert it to a vector. More...

bool	get_coordinates_are_optimized () const
	Get whether the coordinates are optimized. More...

Float	get_derivative (int i) const

algebra::Vector3D	get_derivatives () const
	Get the vector of derivatives accumulated by add_to_derivatives(). More...

algebra::Vector3D	get_vector_to (const XYZ &b) const
	Get the vector from this particle to another. More...

Float	get_x () const

Float	get_y () const

Float	get_z () const

void	set_coordinate (unsigned int i, Float v)
	set the ith coordinate More...

void	set_coordinates (const algebra::Vector3D &v)
	set all coordinates from a vector More...

void	set_coordinates_are_optimized (bool tf) const
	Set whether the coordinates are optimized. More...

void	set_x (Float t)

void	set_y (Float t)

void	set_z (Float t)

void	show (std::ostream &out=std::cout) const

Public Member Functions inherited from IMP::Decorator
bool	get_is_valid () const
	Returns true if constructed with a non-default constructor. More...

Model *	get_model () const
	Returns the Model containing the particle. More...

Particle *	get_particle () const
	Returns the particle decorated by this decorator. More...

ParticleIndex	get_particle_index () const
	Returns the particle index decorated by this decorator. More...

	operator Particle * () const

	operator ParticleIndex () const

Particle *	operator-> () const

Static Public Member Functions
static FloatKey	get_charge_key ()

static bool	get_is_setup (const IMP::ParticleAdaptor &p)

static bool	get_is_setup (Model *m, ParticleIndex pi)
	Return true if the particle is an instance of a Charged. More...

static Charged	setup_particle (Model *m, ParticleIndex pi, Float charge)

static Charged	setup_particle (IMP::ParticleAdaptor pa, Float charge)

static Charged	setup_particle (Model *m, ParticleIndex pi, algebra::Vector3D v, Float charge)

static Charged	setup_particle (IMP::ParticleAdaptor pa, algebra::Vector3D v, Float charge)

Static Public Member Functions inherited from IMP::core::XYZ
static FloatKey	get_coordinate_key (unsigned int i)

static bool	get_is_setup (const IMP::ParticleAdaptor &p)

static bool	get_is_setup (Model *m, ParticleIndex pi)

static const FloatKeys &	get_xyz_keys ()
	Get a vector containing the keys for x,y,z. More...

static XYZ	setup_particle (IMP::ParticleAdaptor pa)

static XYZ	setup_particle (Model *m, ParticleIndex pi)

static XYZ	setup_particle (IMP::ParticleAdaptor pa, algebra::Vector3D v)

static XYZ	setup_particle (Model *m, ParticleIndex pi, algebra::Vector3D v)

Additional Inherited Members
Protected Member Functions inherited from IMP::Decorator
	Decorator (Model *m, ParticleIndex pi)

	Decorator (ParticleAdaptor p)

Member Function Documentation

Float IMP::atom::Charged::get_charge ( ) const

returns the value of the charge attribute

Definition at line 49 of file Charged.h.

static bool IMP::atom::Charged::get_is_setup	(	Model *	m,
		ParticleIndex	pi
	)

static

Return true if the particle is an instance of a Charged.

Definition at line 52 of file Charged.h.

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void IMP::atom::Charged::set_charge ( Float t )

sets the value of the charge attribute to t

Definition at line 49 of file Charged.h.

static Charged IMP::atom::Charged::setup_particle	(	Model *	m,
		ParticleIndex	pi,
		Float	charge
	)

static

Returns: a Charged object that decorates particle pi

Definition at line 46 of file Charged.h.

static Charged IMP::atom::Charged::setup_particle	(	IMP::ParticleAdaptor	pa,
		Float	charge
	)

static

Returns: a Charged object that decorates the particle specified by pa

See Also: setup_particle(m, pi, charge )

Definition at line 46 of file Charged.h.

static Charged IMP::atom::Charged::setup_particle	(	IMP::ParticleAdaptor	pa,
		algebra::Vector3D	v,
		Float	charge
	)

static

Returns: a Charged object that decorates the particle specified by pa

See Also: setup_particle(m, p, v , charge )

Definition at line 47 of file Charged.h.

static Charged IMP::atom::Charged::setup_particle	(	Model *	m,
		ParticleIndex	pi,
		algebra::Vector3D	v,
		Float	charge
	)

static

Returns: a Charged object that decorates particle pi

Definition at line 47 of file Charged.h.

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

Charged.h

Detailed Description

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Member Function Documentation