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

Residues
The segment contains a chain of residues.
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	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

virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 34 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