IMP::atom::CHARMMSegmentTopology Class Reference

The topology of a single CHARMM segment in a model. More...

#include <IMP/atom/charmm_segment_topology.h>

Inheritance diagram for IMP::atom::CHARMMSegmentTopology:

Detailed Description

The topology of a single CHARMM segment in a model.

CHARMM segments typically correspond to IMP::atom::Chain particles.

Definition at line 23 of file charmm_segment_topology.h.

Public Member Functions
	CHARMMSegmentTopology (std::string name="CHARMM segment topology %1%")
void	apply_default_patches (const CHARMMParameters *ff)
	Apply patches to the first and last residue in the segment. More...
virtual std::string	get_type_name () const override
virtual ::IMP::VersionInfo	get_version_info () const override
	Get information about the module and version of the object. More...
Public Member Functions inherited from IMP::Object
virtual void	clear_caches ()
CheckLevel	get_check_level () const
LogLevel	get_log_level () const
void	set_check_level (CheckLevel l)
void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...
void	set_was_used (bool tf) const
void	show (std::ostream &out=std::cout) const
const std::string &	get_name () const
void	set_name (std::string name)

Residue topologies
The segment contains a chain of residue topologies, as CHARMMResidueTopology objects.
list	residues
	A Python list of CHARMMResidueTopologies More...
void	remove_residue (CHARMMResidueTopology *d)
void	remove_residues (const CHARMMResidueTopologies &d)
void	set_residues (const CHARMMResidueTopologies &ps)
void	set_residues_order (const CHARMMResidueTopologies &objs)
unsigned int	add_residue (CHARMMResidueTopology *obj)
void	add_residues (const CHARMMResidueTopologies &objs)
void	clear_residues ()
unsigned int	get_number_of_residues () const
bool	get_has_residues ()
CHARMMResidueTopology *	get_residue (unsigned int i) const
CHARMMResidueTopologies	get_residues () const
void	erase_residue (unsigned int i)
void	reserve_residues (unsigned int sz)

Additional Inherited Members
Protected Member Functions inherited from IMP::Object
	Object (std::string name)
	Construct an object with the given name. More...
virtual void	do_destroy ()

Member Function Documentation

void IMP::atom::CHARMMSegmentTopology::apply_default_patches

(

const CHARMMParameters *

ff

)

Apply patches to the first and last residue in the segment.

Default patches are defined for each residue type in the topology file. For example, segments containing amino acids will by default apply the CTER and NTER patches to the C and N termini, respectively.

virtual ::IMP::VersionInfo IMP::atom::CHARMMSegmentTopology::get_version_info ( ) const

overridevirtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 35 of file charmm_segment_topology.h.

Member Data Documentation

list IMP::atom::CHARMMSegmentTopology::residues

A Python list of CHARMMResidueTopologies

Note

This class member is only available in Python.

Definition at line 32 of file charmm_segment_topology.h.

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

• charmm_segment_topology.h