BALL 1.5.0
Classes | Public Member Functions | Public Attributes | List of all members
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
 
ChemicalUnitgetChemicalUnit (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< ChemicalUnitchemical_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< RelatedDBrelated_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

◆ MolecularSystem()

BALL::NMRStarFile::MolecularSystem::MolecularSystem ( )

◆ ~MolecularSystem()

BALL::NMRStarFile::MolecularSystem::~MolecularSystem ( )

Member Function Documentation

◆ clear()

void BALL::NMRStarFile::MolecularSystem::clear ( )

◆ getChemicalUnit() [1/2]

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

Definition at line 400 of file NMRStarFile.h.

◆ getChemicalUnit() [2/2]

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

Definition at line 399 of file NMRStarFile.h.

◆ getNumberOfChemicalUnits()

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

Definition at line 402 of file NMRStarFile.h.

◆ operator>>()

std::ostream & BALL::NMRStarFile::MolecularSystem::operator>> ( std::ostream &  s)

ligand information //TODO

Member Data Documentation

◆ abbreviation_common

String BALL::NMRStarFile::MolecularSystem::abbreviation_common

Definition at line 406 of file NMRStarFile.h.

◆ chemical_units

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

Definition at line 407 of file NMRStarFile.h.

◆ related_database_entries

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

Definition at line 415 of file NMRStarFile.h.

◆ system_molecular_weight

float BALL::NMRStarFile::MolecularSystem::system_molecular_weight

The systems molecular weigth in dalton.

Definition at line 413 of file NMRStarFile.h.

◆ system_name

String BALL::NMRStarFile::MolecularSystem::system_name

Definition at line 405 of file NMRStarFile.h.

◆ system_oligomer_state

String BALL::NMRStarFile::MolecularSystem::system_oligomer_state

Definition at line 409 of file NMRStarFile.h.

◆ system_paramagnetic

String BALL::NMRStarFile::MolecularSystem::system_paramagnetic

Definition at line 410 of file NMRStarFile.h.

◆ system_physical_state

String BALL::NMRStarFile::MolecularSystem::system_physical_state

Definition at line 408 of file NMRStarFile.h.

◆ system_thiol_state

String BALL::NMRStarFile::MolecularSystem::system_thiol_state

Definition at line 411 of file NMRStarFile.h.