BALL::NMRStarFile::MolecularSystem Class Reference

#include <BALL/FORMAT/NMRStarFile.h>

Classes
class	ChemicalUnit
class	RelatedDB

Public Member Functions
	MolecularSystem ()
	~MolecularSystem ()
ChemicalUnit const &	getChemicalUnit (Position i) const
ChemicalUnit &	getChemicalUnit (Position i)
Size	getNumberOfChemicalUnits () const
std::ostream &	operator>> (std::ostream &s)
	ligand information //TODO More...
void	clear ()

Public Attributes
String	system_name
String	abbreviation_common
vector< ChemicalUnit >	chemical_units
String	system_physical_state
String	system_oligomer_state
String	system_paramagnetic
String	system_thiol_state
float	system_molecular_weight
	The systems molecular weigth in dalton. More...
vector< RelatedDB >	related_database_entries

Detailed Description

Molecular System This class includes all system relevant information. All members are public for easy access.

Definition at line 361 of file NMRStarFile.h.

Constructor & Destructor Documentation

BALL::NMRStarFile::MolecularSystem::MolecularSystem

(

)

BALL::NMRStarFile::MolecularSystem::~MolecularSystem

(

)

Member Function Documentation

void BALL::NMRStarFile::MolecularSystem::clear

(

)

ChemicalUnit const& BALL::NMRStarFile::MolecularSystem::getChemicalUnit ( Position  i ) const

inline

Definition at line 399 of file NMRStarFile.h.

ChemicalUnit& BALL::NMRStarFile::MolecularSystem::getChemicalUnit ( Position  i )

inline

Definition at line 400 of file NMRStarFile.h.

Size BALL::NMRStarFile::MolecularSystem::getNumberOfChemicalUnits ( ) const

inline

Definition at line 402 of file NMRStarFile.h.

std::ostream& BALL::NMRStarFile::MolecularSystem::operator>>

(

std::ostream &

s

)

ligand information //TODO

Member Data Documentation

String BALL::NMRStarFile::MolecularSystem::abbreviation_common

Definition at line 406 of file NMRStarFile.h.

vector<ChemicalUnit> BALL::NMRStarFile::MolecularSystem::chemical_units

Definition at line 407 of file NMRStarFile.h.

vector<RelatedDB> BALL::NMRStarFile::MolecularSystem::related_database_entries

Definition at line 415 of file NMRStarFile.h.

float BALL::NMRStarFile::MolecularSystem::system_molecular_weight

The systems molecular weigth in dalton.

Definition at line 413 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_name

Definition at line 405 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_oligomer_state

Definition at line 409 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_paramagnetic

Definition at line 410 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_physical_state

Definition at line 408 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_thiol_state

Definition at line 411 of file NMRStarFile.h.