Detailed Description

A decorator for a particle representing an atom.

Atoms always are Mass particles.

See Also: Hierarchy

Examples:: atom/dope_and_excluded_volume.cpp.

Definition at line 234 of file atom/Atom.h.

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

	Atom (const IMP::kernel::ParticleAdaptor &d)

AtomType	get_atom_type () const

Element	get_element () const
	get element More...

double	get_occupancy () const

double	get_temperature_factor () const

void	set_atom_type (AtomType t)
	Set the name and corresponding element and mass. More...

void	set_occupancy (double occupancy)

void	set_temperature_factor (double tempFactor)

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

Public Member Functions inherited from IMP::atom::Hierarchy
	Hierarchy (kernel::Model *m, kernel::ParticleIndex pi)

	Hierarchy (kernel::ParticleAdaptor pi)

	Hierarchy ()
	null constructor More...

	Hierarchy (IMP::core::Hierarchy h)
	The traits must match. More...

void	add_child (Hierarchy o)
	Add a child and check that the types are appropriate. More...

Hierarchy	get_child (unsigned int i) const

Hierarchies	get_children () const
	Return the children in the order they were added. More...

template<class C >
C	get_children () const
	Get the children in a container of your choosing, eg kernel::ParticlesTemp. More...

bool	get_is_valid (bool print_info) const
	Return true if the hierarchy is valid. More...

Hierarchy	get_parent () const

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

Atom	get_as_atom () const

Residue	get_as_residue () const

Chain	get_as_chain () const

Molecule	get_as_molecule () const

Domain	get_as_domain () const

Fragment	get_as_fragment () const

core::XYZ	get_as_xyz () const

core::XYZR	get_as_xyzr () const

Mass	get_as_mass () const

State	get_as_state () const

Public Member Functions inherited from IMP::core::Hierarchy
	Hierarchy (const IMP::kernel::ParticleAdaptor &d, const HierarchyTraits &tr=get_default_traits())

	Hierarchy (::IMP::kernel::Model *m,::IMP::kernel::ParticleIndex id, const HierarchyTraits &tr=get_default_traits())

void	add_child (Hierarchy h) const

void	add_child_at (Hierarchy h, unsigned int pos)

void	clear_children ()

Hierarchy	get_child (unsigned int i) const

kernel::ParticleIndex	get_child_index (unsigned int i) const

int	get_child_index () const
	Return i such that `get_parent().get_child(i) == this` More...

GenericHierarchies	get_children () const

kernel::ParticleIndexes	get_children_indexes () const

const DecoratorTraits &	get_decorator_traits () const

unsigned int	get_number_of_children () const

Hierarchy	get_parent () const

HierarchyTraits	get_traits ()

void	remove_child (unsigned int i)

void	remove_child (Hierarchy h)

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

Public Member Functions inherited from IMP::kernel::Decorator
bool	get_is_valid () const

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

static bool	get_is_setup (kernel::Model *m, kernel::ParticleIndex pi)

static Atom	setup_particle (kernel::Model *m, ParticleIndex pi, Atom other)

static Atom	setup_particle (IMP::kernel::ParticleAdaptor decorator, Atom other)

static Atom	setup_particle (kernel::Model *m, ParticleIndex pi, AtomType atom_type)

static Atom	setup_particle (IMP::kernel::ParticleAdaptor decorator, AtomType atom_type)

Static Public Member Functions inherited from IMP::atom::Hierarchy
static bool	get_is_setup (kernel::Model *m, kernel::ParticleIndex p)

static const IMP::core::HierarchyTraits &	get_traits ()
	Get the molecular hierarchy HierarchyTraits. More...

static Hierarchy	setup_particle (kernel::Model *m, kernel::ParticleIndex pi, kernel::ParticleIndexesAdaptor children=kernel::ParticleIndexesAdaptor())

Static Public Member Functions inherited from IMP::core::Hierarchy
static const DecoratorTraits &	get_default_decorator_traits ()

static const HierarchyTraits &	get_default_traits ()
	Get the default hierarchy traits. More...

static bool	get_is_setup (const IMP::kernel::ParticleAdaptor &p, const HierarchyTraits &tr=get_default_traits())

static bool	get_is_setup (kernel::Model *, kernel::ParticleIndex, HierarchyTraits=Hierarchy::get_default_traits())

static Hierarchy	setup_particle (IMP::kernel::ParticleAdaptor d, DecoratorTraits tr=get_default_decorator_traits())

static Hierarchy	setup_particle (kernel::Model *m, ParticleIndex pi, DecoratorTraits tr=get_default_decorator_traits())

static Hierarchy	setup_particle (kernel::Model *m, ParticleIndex pi, kernel::ParticleIndexes children, DecoratorTraits tr=get_default_decorator_traits())

static Hierarchy	setup_particle (IMP::kernel::ParticleAdaptor d, kernel::ParticleIndexes children, DecoratorTraits tr=get_default_decorator_traits())

static Hierarchy	setup_particle (IMP::kernel::ParticleAdaptor d, kernel::ParticlesTemp children, DecoratorTraits tr=get_default_decorator_traits())

static Hierarchy	setup_particle (kernel::Model *m, ParticleIndex pi, kernel::ParticlesTemp children, DecoratorTraits tr=get_default_decorator_traits())

The atom index in the input file
This index is not necessarily unique over any particular set of atoms and so should never be used as an atom identifier except during I/O.
Int	get_input_index () const

void	set_input_index (Int t)

Keys
These methods provide access to the various keys used to store things in the Atom. These can be used if you want to use an attribute to search a set of particles.
static IntKey	get_atom_type_key ()

static IntKey	get_element_key ()

static IntKey	get_input_index_key ()

static FloatKey	get_occupancy_key ()

static FloatKey	get_temperature_factor_key ()

Additional Inherited Members
Public Types inherited from IMP::core::Hierarchy
typedef HierarchyTraits	DecoratorTraits

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

	Decorator (ParticleAdaptor p)

Member Function Documentation

Element IMP::atom::Atom::get_element ( ) const

get element

Definition at line 261 of file atom/Atom.h.

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

static

return true if the particle has the needed attributes

Definition at line 247 of file atom/Atom.h.

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void IMP::atom::Atom::set_atom_type ( AtomType t )

Set the name and corresponding element and mass.

static Atom IMP::atom::Atom::setup_particle	(	IMP::kernel::ParticleAdaptor	decorator,
		Atom	other
	)

static

See Also: setup_particle(m, pi, other )

Definition at line 242 of file atom/Atom.h.

static Atom IMP::atom::Atom::setup_particle	(	kernel::Model *	m,
		ParticleIndex	pi,
		Atom	other
	)

static

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

Examples:: atom/dope_and_excluded_volume.cpp.

Definition at line 242 of file atom/Atom.h.

static Atom IMP::atom::Atom::setup_particle	(	IMP::kernel::ParticleAdaptor	decorator,
		AtomType	atom_type
	)

static

See Also: setup_particle(m, pi, atom_type )

Definition at line 244 of file atom/Atom.h.

static Atom IMP::atom::Atom::setup_particle	(	kernel::Model *	m,
		ParticleIndex	pi,
		AtomType	atom_type
	)

static

Add the required attributes using the passed AtomType. Setup the particle so that it can be used with this decorator

Definition at line 244 of file atom/Atom.h.

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

atom/Atom.h

Detailed Description

Public Member Functions

Static Public Member Functions

The atom index in the input file

Keys

Additional Inherited Members

Member Function Documentation