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

#include <IMP/atom/Charged.h>

Inheritance diagram for IMP::atom::Charged:

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

	Charged (::IMP::kernel::Particle *p)

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 (Model *m, ParticleIndex id)

	XYZ (::IMP::kernel::Particle *p)

void	add_to_derivative (int i, Float v, DerivativeAccumulator &d)
	Add something to the derivative of the ith coordinate.

void	add_to_derivatives (const algebra::Vector3D &v, DerivativeAccumulator &d)
	Add something to the derivative of the coordinates.

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

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
	Get the ith coordinate derivative.

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

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

Float	get_x () const

Float	get_y () const

Float	get_z () const

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

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

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

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::kernel::Decorator
ParticleIndex	get_particle_index () const

Particle *	get_particle () const

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

	Decorator (Particle *p)

	Decorator ()

Static Public Member Functions
static Charged	decorate_particle (::IMP::kernel::Particle *p)

static FloatKey	get_charge_key ()

static bool	particle_is_instance (Particle *p)
	Return true if the particle is an instance of a Charged.

static Charged	setup_particle (Particle *p, const algebra::Vector3D &v, Float charge)

static Charged	setup_particle (Particle *p, Float charge=0)

Static Public Member Functions inherited from IMP::core::XYZ
static XYZ	decorate_particle (::IMP::kernel::Particle *p)

static FloatKey	get_coordinate_key (unsigned int i)

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

static bool	particle_is_instance (Particle *p)

static bool	particle_is_instance (Model *m, ParticleIndex pi)

static XYZ	setup_particle (Model *m, ParticleIndex pi, const algebra::Vector3D v=algebra::Vector3D(0, 0, 0))

static XYZ	setup_particle (Particle *p, const algebra::Vector3D v=algebra::Vector3D(0, 0, 0))

Static Public Member Functions inherited from IMP::kernel::Decorator
static bool	particle_is_instance (Particle *p)
	Return true if the particle can be cast to the decorator. More...

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

	Decorator (Particle *p)

Related Functions inherited from IMP::core::XYZ
double	get_dihedral (XYZ a, XYZ b, XYZ c, XYZ d)
	Compute the dihedral angle (in radians) between the four particles.

double	get_distance (XYZ a, XYZ b)
	Compute the distance between a pair of particles.

Detailed Description

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.

Member Function Documentation

static Charged IMP::atom::Charged::setup_particle	(	Particle *	p,
		const algebra::Vector3D &	v,
		Float	charge
	)

static

Create a decorator with the passed coordinates and charge.

Definition at line 38 of file Charged.h.

Here is the call graph for this function:

static Charged IMP::atom::Charged::setup_particle	(	Particle *	p,
		Float	charge = `0`
	)

static

Create a decorator with the passed charge. The particle is assumed to already have x,y,z attributes.

Definition at line 48 of file Charged.h.

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

Charged.h

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation