IMP::atom::Dihedral Class Reference

A particle that describes a dihedral angle between four particles. More...

#include <IMP/atom/angle_decorators.h>

Inheritance diagram for IMP::atom::Dihedral:

Detailed Description

A particle that describes a dihedral angle between four particles.

An Angle decorator is a simple container of four particles, together with an ideal value (in radians) for the angle, a multiplicity and a stiffness.

Note that multiple Dihedral particles can exist for the same set of four particles. (For example, the CHARMM forcefield allows for multiple dihedrals to exist with different multiplicities.)

See Also

CHARMMParameters::create_dihedrals(), CHARMMTopology::add_impropers(), DihedralSingletonScore, ImproperSingletonScore.

Definition at line 73 of file angle_decorators.h.

Public Member Functions
	Dihedral (::IMP::Model *m,::IMP::ParticleIndex id)
	Dihedral (const IMP::ParticleAdaptor &d)
Float	get_ideal () const
Int	get_multiplicity () const
Particle *	get_particle () const
Particle *	get_particle (unsigned int i) const
	Get the ith particle in the dihedral. More...
Float	get_stiffness () const
void	set_ideal (Float t)
void	set_multiplicity (Int t)
void	set_stiffness (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_ideal_key ()
static bool	get_is_setup (const IMP::ParticleAdaptor &p)
static bool	get_is_setup (Model *m, ParticleIndex pi)
static IntKey	get_multiplicity_key ()
static ParticleIndexKey	get_particle_key (unsigned int i)
static FloatKey	get_stiffness_key ()
static Dihedral	setup_particle (IMP::ParticleAdaptor pa, core::XYZ a, core::XYZ b, core::XYZ c, core::XYZ d)
static Dihedral	setup_particle (Model *m, ParticleIndex pi, core::XYZ a, core::XYZ b, core::XYZ c, core::XYZ d)

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

Member Function Documentation

Float IMP::atom::Dihedral::get_ideal

(

)

const

returns the value of the ideal attribute, or -1 if \ the ideal attribute is missing

Definition at line 103 of file angle_decorators.h.

Int IMP::atom::Dihedral::get_multiplicity

(

)

const

returns the value of the multiplicity attribute, or 0 if \ the multiplicity attribute is missing

Definition at line 104 of file angle_decorators.h.

Particle* IMP::atom::Dihedral::get_particle

(

unsigned int

i

)

const

Get the ith particle in the dihedral.

Definition at line 99 of file angle_decorators.h.

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Float IMP::atom::Dihedral::get_stiffness

(

)

const

returns the value of the stiffness attribute, or 0. if \ the stiffness attribute is missing

Definition at line 105 of file angle_decorators.h.

void IMP::atom::Dihedral::set_ideal

(

Float

t

)

sets the ideal attribute to t

Definition at line 103 of file angle_decorators.h.

void IMP::atom::Dihedral::set_multiplicity

(

Int

t

)

sets the multiplicity attribute to t

Definition at line 104 of file angle_decorators.h.

void IMP::atom::Dihedral::set_stiffness

(

Float

t

)

sets the stiffness attribute to t

Definition at line 105 of file angle_decorators.h.

static Dihedral IMP::atom::Dihedral::setup_particle ( Model *  m, ParticleIndex  pi, core::XYZ  a, core::XYZ  b, core::XYZ  c, core::XYZ  d  )

static

Returns

a Dihedral object that decorates particle pi

Definition at line 87 of file angle_decorators.h.

static Dihedral IMP::atom::Dihedral::setup_particle ( IMP::ParticleAdaptor  pa, core::XYZ  a, core::XYZ  b, core::XYZ  c, core::XYZ  d  )

static

Returns

a Dihedral object that decorates the particle specified by pa

See Also

setup_particle(m, pi, a , b , c , d )

Definition at line 87 of file angle_decorators.h.

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

• angle_decorators.h