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 decorator, 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

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

Definition at line 87 of file angle_decorators.h.

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

angle_decorators.h

Detailed Description

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Member Function Documentation