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 const double *	get_charge_array (Model *m)
	Access the raw attribute data for the charge. More...

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 const double* IMP::atom::Charged::get_charge_array ( Model * m )

static

Access the raw attribute data for the charge.

This array may become invalid if particles or attributes are added or removed.

Definition at line 61 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