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:

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::base::VersionInfo	get_version_info () const
	Get information about the module and version of the object.
Public Member Functions inherited from IMP::base::Object
virtual void	clear_caches ()
virtual void	do_destroy ()
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::base::Object
	Object (std::string name)
	Construct an object with the given name. More...
	Object ()

Detailed Description

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

Definition at line 23 of file charmm_segment_topology.h.

Member Function Documentation

void IMP::atom::CHARMMSegmentTopology::apply_default_patches

(

const CHARMMParameters *

ff

)

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.

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

• charmm_segment_topology.h