IMP  2.2.0
The Integrative Modeling Platform
Public Member Functions | Static Public Member Functions | List of all members
IMP::atom::Charged Class Reference

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 (::IMP::kernel::Model *m,::IMP::kernel::ParticleIndex id)
 
 Charged (const IMP::kernel::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::kernel::Model *m,::IMP::kernel::ParticleIndex id)
 
 XYZ (const IMP::kernel::ParticleAdaptor &d)
 
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
Model * get_model () const
 Returns the Model containing the particle.
 
Particle * get_particle () const
 
ParticleIndex get_particle_index () const
 
 operator Particle * () const
 
 operator ParticleIndex () const
 
Particle * operator-> () const
 

Static Public Member Functions

static Charged decorate_particle (::IMP::kernel::Particle *p)
 
static FloatKey get_charge_key ()
 
static bool get_is_setup (const IMP::kernel::ParticleAdaptor &p)
 
static bool get_is_setup (kernel::Model *m, kernel::ParticleIndex pi)
 Return true if the particle is an instance of a Charged.
 
static Charged setup_particle (kernel::Model *m, ParticleIndex pi, Float charge)
 
static Charged setup_particle (IMP::kernel::ParticleAdaptor decorator, Float charge)
 
static Charged setup_particle (IMP::kernel::ParticleAdaptor decorator, algebra::Vector3D v, Float charge)
 
static Charged setup_particle (kernel::Model *m, ParticleIndex pi, algebra::Vector3D v, Float charge)
 
- 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 bool get_is_setup (const IMP::kernel::ParticleAdaptor &p)
 
static bool get_is_setup (kernel::Model *m, kernel::ParticleIndex pi)
 
static const FloatKeys & get_xyz_keys ()
 Get a vector containing the keys for x,y,z. More...
 
static XYZ setup_particle (IMP::kernel::ParticleAdaptor decorator)
 
static XYZ setup_particle (kernel::Model *m, ParticleIndex pi)
 
static XYZ setup_particle (IMP::kernel::ParticleAdaptor decorator, algebra::Vector3D v)
 
static XYZ setup_particle (kernel::Model *m, ParticleIndex pi, algebra::Vector3D v)
 

Additional Inherited Members

- Protected Member Functions inherited from IMP::kernel::Decorator
 Decorator (Model *m, ParticleIndex pi)
 
 Decorator (ParticleAdaptor p)
 

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::decorate_particle ( ::IMP::kernel::Particle *  p)
static
Deprecated:
As of IMP release 2.1. See the IMP Deprecation Policy for more information about deprecation in IMP. Check explicitly instead.

Definition at line 45 of file Charged.h.

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

Setup the particle so that it can be used with this decorator

Definition at line 46 of file Charged.h.

static Charged IMP::atom::Charged::setup_particle ( IMP::kernel::ParticleAdaptor  decorator,
Float  charge 
)
static
See Also
setup_particle(m, pi, charge )

Definition at line 46 of file Charged.h.

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

Setup the particle so it can be used with this decorator.

Definition at line 47 of file Charged.h.

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