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IMP Reference Guide  develop.29b24c6ad6,2021/05/15
The Integrative Modeling Platform
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
 
Particleget_particle () const
 
Particleget_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...
 
Modelget_model () const
 Returns the Model containing the particle. More...
 
Particleget_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
 
Particleoperator-> () 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: