BALL  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
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
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.
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 365 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 403 of file NMRStarFile.h.

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

Definition at line 404 of file NMRStarFile.h.

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

Definition at line 406 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 410 of file NMRStarFile.h.

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

Definition at line 411 of file NMRStarFile.h.

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

Definition at line 419 of file NMRStarFile.h.

float BALL::NMRStarFile::MolecularSystem::system_molecular_weight

The systems molecular weigth in dalton.

Definition at line 417 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_name

Definition at line 409 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_oligomer_state

Definition at line 413 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_paramagnetic

Definition at line 414 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_physical_state

Definition at line 412 of file NMRStarFile.h.

String BALL::NMRStarFile::MolecularSystem::system_thiol_state

Definition at line 415 of file NMRStarFile.h.