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IMP Reference Guide
2.14.0
The Integrative Modeling Platform
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A decorator for an atom that has a defined CHARMM type. More...
#include <IMP/atom/CHARMMAtom.h>
Inheritance diagram for IMP::atom::CHARMMAtom:A decorator for an atom that has a defined CHARMM type.
Definition at line 24 of file CHARMMAtom.h.
Public Member Functions | |
| CHARMMAtom (::IMP::Model *m,::IMP::ParticleIndex id) | |
| CHARMMAtom (const IMP::ParticleAdaptor &d) | |
| String | get_charmm_type () const |
| void | set_charmm_type (String t) |
| void | show (std::ostream &out=std::cout) const |
| Public Member Functions inherited from IMP::atom::Atom | |
| Atom (::IMP::Model *m,::IMP::ParticleIndex id) | |
| Atom (const IMP::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 |
| Int | get_input_index () const |
| void | set_input_index (Int t) |
| Public Member Functions inherited from IMP::atom::Hierarchy | |
| Hierarchy (Model *m, ParticleIndex pi) | |
| Hierarchy (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 |
| Get the ith child based on the order they were added. More... | |
| 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 ParticlesTemp. More... | |
| bool | get_is_valid (bool print_info=false) const |
| Return true if the hierarchy is valid. More... | |
| Hierarchy | get_parent () const |
| Get the parent particle. More... | |
| void | show (std::ostream &out=std::cout) const |
| Public Member Functions inherited from IMP::core::Hierarchy | |
| Hierarchy (const IMP::ParticleAdaptor &d, const HierarchyTraits &tr=get_default_traits()) | |
| Hierarchy (::IMP::Model *m,::IMP::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 |
| 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 |
| 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::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 StringKey | get_charmm_type_key () |
| static bool | get_is_setup (const IMP::ParticleAdaptor &p) |
| static bool | get_is_setup (Model *m, ParticleIndex pi) |
| Return true if the particle is an instance of a CHARMMAtom. More... | |
| static CHARMMAtom | setup_particle (IMP::ParticleAdaptor decorator, String charmm_type) |
| static CHARMMAtom | setup_particle (Model *m, ParticleIndex pi, String charmm_type) |
| Static Public Member Functions inherited from IMP::atom::Atom | |
| static bool | get_is_setup (const IMP::ParticleAdaptor &p) |
| static bool | get_is_setup (Model *m, ParticleIndex pi) |
| static Atom | setup_particle (Model *m, ParticleIndex pi, Atom other) |
| static Atom | setup_particle (IMP::ParticleAdaptor decorator, Atom other) |
| static Atom | setup_particle (Model *m, ParticleIndex pi, AtomType atom_type) |
| static Atom | setup_particle (IMP::ParticleAdaptor decorator, AtomType atom_type) |
| 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 () |
| Static Public Member Functions inherited from IMP::atom::Hierarchy | |
| static bool | get_is_setup (Model *m, ParticleIndex p) |
| Check if the particle has the needed attributes for a cast to succeed. More... | |
| static const IMP::core::HierarchyTraits & | get_traits () |
| Get the molecular hierarchy HierarchyTraits. More... | |
| static Hierarchy | setup_particle (Model *m, ParticleIndex pi, ParticleIndexesAdaptor children=ParticleIndexesAdaptor()) |
| Create a Hierarchy of level t by adding the needed attributes. More... | |
| 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::ParticleAdaptor &p, const HierarchyTraits &tr=get_default_traits()) |
| static bool | get_is_setup (Model *, ParticleIndex, HierarchyTraits=Hierarchy::get_default_traits()) |
| static Hierarchy | setup_particle (IMP::ParticleAdaptor d, DecoratorTraits tr=get_default_decorator_traits()) |
| static Hierarchy | setup_particle (Model *m, ParticleIndex pi, DecoratorTraits tr=get_default_decorator_traits()) |
| static Hierarchy | setup_particle (Model *m, ParticleIndex pi, ParticleIndexes children, DecoratorTraits tr=get_default_decorator_traits()) |
| static Hierarchy | setup_particle (IMP::ParticleAdaptor d, ParticleIndexes children, DecoratorTraits tr=get_default_decorator_traits()) |
| static Hierarchy | setup_particle (IMP::ParticleAdaptor d, ParticlesTemp children, DecoratorTraits tr=get_default_decorator_traits()) |
| static Hierarchy | setup_particle (Model *m, ParticleIndex pi, ParticlesTemp children, DecoratorTraits tr=get_default_decorator_traits()) |
Additional Inherited Members | |
| Public Types inherited from IMP::core::Hierarchy | |
| typedef HierarchyTraits | DecoratorTraits |
| Protected Member Functions inherited from IMP::Decorator | |
| Decorator (Model *m, ParticleIndex pi) | |
| Decorator (ParticleAdaptor p) | |
| Related Functions inherited from IMP::atom::Hierarchy | |
| Hierarchy | create_clone (Hierarchy d) |
| Clone the Hierarchy. More... | |
| Hierarchy | create_clone_one (Hierarchy d) |
| Clone the node in the Hierarchy. More... | |
| Hierarchy | create_fragment (const Hierarchies &ps) |
| Create a fragment containing the specified nodes. More... | |
| void | destroy (Hierarchy d) |
| Delete the Hierarchy. More... | |
| algebra::BoundingBoxD< 3 > | get_bounding_box (const Hierarchy &h) |
| Get a bounding box for the Hierarchy. More... | |
| algebra::Sphere3D | get_bounding_sphere (const Hierarchy &h) |
| Hierarchies | get_by_type (Hierarchy mhd, GetByType t) |
| Gather all the molecular particles of a certain level in the hierarchy. More... | |
| Bonds | get_internal_bonds (Hierarchy mhd) |
| Get the bonds internal to this tree. More... | |
| bool | get_is_heterogen (Hierarchy h) |
| Return true if the piece of hierarchy should be classified as a heterogen. More... | |
| Hierarchies | get_leaves (Hierarchy h) |
| Hierarchies | get_leaves (const Hierarchies &h) |
| Hierarchy | get_residue (Hierarchy mhd, unsigned int index) |
| Get the residue with the specified index. More... | |
| Hierarchy | get_root (Hierarchy h) |
| Return the root of the hierarchy. More... | |
| void | show (Hierarchy h, std::ostream &out=std::cout) |
| Print out a molecular hierarchy. More... | |
| String IMP::atom::CHARMMAtom::get_charmm_type | ( | ) | const |
returns the value of the charmm_type attribute
Definition at line 39 of file CHARMMAtom.h.
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Return true if the particle is an instance of a CHARMMAtom.
Definition at line 42 of file CHARMMAtom.h.
Here is the call graph for this function:| void IMP::atom::CHARMMAtom::set_charmm_type | ( | String | t | ) |
sets the value of the charmm_type attribute to t
Definition at line 39 of file CHARMMAtom.h.
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Definition at line 37 of file CHARMMAtom.h.
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Create a decorator with the passed CHARMM type. The particle is assumed to already have all atom attributes.Setup the particle so that it can be used with this decorator
Definition at line 37 of file CHARMMAtom.h.