BALL::NMRStarFile Class Reference

#include <BALL/FORMAT/NMRStarFile.h>

Inheritance diagram for BALL::NMRStarFile:

List of all members.

Public Types
Enums
enum	ReferenceMethod { INTERNAL_REFERENCE, EXTERNAL_REFERENCE, UNKNOWN_REFERENCE, UNSET_REFERENCE }
enum	ReferenceType { DIRECT_TYPE, INDIRECT_TYPE, UNKNOWN_TYPE, UNSET_TYPE }
Public Member Functions
Constructors and Destructors
	NMRStarFile ()
	NMRStarFile (const NMRStarFile &f) throw (Exception::FileNotFound)
	NMRStarFile (const String &file_name) throw (Exception::FileNotFound, Exception::ParseError)
const NMRStarFile &	operator= (const NMRStarFile &f)
	~NMRStarFile ()
void	clear ()
Access methods
Size	getNumberOfAtoms () const
const std::vector < NMRAtomDataSet > &	getData () const
Equality
bool	operator== (const NMRStarFile &f)
bool	operator!= (const NMRStarFile &f)
Private Types
enum	ShiftReferenceTypes_ {   MOL_COMMON_NAME, ATOM_TYPE, ISOTOPE_NUMBER, ATOM_GROUP,   SHIFT_UNITS, SHIFT_VALUE, REFERENCE_METHOD, REFERENCE_TYPE,   INDIRECT_SHIFT_RATIO }
	internal enumeration used in readShiftReferences_() More...
Private Member Functions
NMRAtomData	processShiftLine_ () throw (Exception::ParseError)
	function to extract the data from a chemical shift line
void	readEntryInformation_ () throw (Exception::ParseError, Exception::InvalidFormat)
	reads the number of chemical shifts
void	readMolSystem_ ()
	reads the molecular system name
void	readSampleConditions_ ()
	reads the sample conditions
void	readShiftReferences_ ()
	reads the shift references
void	readShifts_ () throw (Exception::ParseError)
	reads the shift datas
Static Private Member Functions
static void	initializeReferenceOptions_ ()
	initialize the referenceOptions
Private Attributes
Size	number_of_shifts_
	the number of shift data
std::vector< NMRAtomDataSet >	atom_data_sets_
	the data for the atoms is stored here
std::vector< SampleCondition >	sample_conditions_
	the data for different sample sets
std::vector< ShiftReferenceSet >	shift_references_
	the data for shift references
String	system_name_
	name of the molecular system
Static Private Attributes
static std::vector< String >	reference_options_
	contains Strings with the used reference options

---

Detailed Description

NMRStarFile. This class is designed to read a NMR-Star-File. To read a file simpy use the NMRStarFile(char* filename)- Constructor. All useful data are extracted and stored. To get access to the data use getData().

---

Member Enumeration Documentation

enum BALL::NMRStarFile::ReferenceMethod

Enumerator:

INTERNAL_REFERENCE
EXTERNAL_REFERENCE
UNKNOWN_REFERENCE
UNSET_REFERENCE

enum BALL::NMRStarFile::ReferenceType

Enumerator:

DIRECT_TYPE
INDIRECT_TYPE
UNKNOWN_TYPE
UNSET_TYPE

enum BALL::NMRStarFile::ShiftReferenceTypes_ [private]

internal enumeration used in readShiftReferences_()

Enumerator:

MOL_COMMON_NAME
ATOM_TYPE
ISOTOPE_NUMBER
ATOM_GROUP
SHIFT_UNITS
SHIFT_VALUE
REFERENCE_METHOD
REFERENCE_TYPE
INDIRECT_SHIFT_RATIO

---

Constructor & Destructor Documentation

BALL::NMRStarFile::NMRStarFile

(

)

Standard constructor

BALL::NMRStarFile::NMRStarFile

(

const NMRStarFile &

f

)

throw (Exception::FileNotFound)

Copy constructor. If the file was open, it is closed. Then the file of f will be opend. All data already extracted in f is copied to this instance.

BALL::NMRStarFile::NMRStarFile

(

const String &

file_name

)

throw (Exception::FileNotFound, Exception::ParseError)

Detailed constuctor. Opens the given file and extracts all usefull data.

BALL::NMRStarFile::~NMRStarFile

(

)

---

Member Function Documentation

void BALL::NMRStarFile::clear

(

)

[virtual]

Clear the object.

Reimplemented from BALL::LineBasedFile.

const std::vector<NMRAtomDataSet>& BALL::NMRStarFile::getData

(

)

const

Get the extracted data for the atoms.

Size BALL::NMRStarFile::getNumberOfAtoms

(

)

const

Get the maiximum number of atoms in all shift sets

static void BALL::NMRStarFile::initializeReferenceOptions_

(

)

[static, private]

initialize the referenceOptions

bool BALL::NMRStarFile::operator!=

(

const NMRStarFile &

f

)

Inequality operator Test if both instances point to different files.

const NMRStarFile& BALL::NMRStarFile::operator=

(

const NMRStarFile &

f

)

Assignment operator.

See also:

NMRStarFile(const NMRStarFile& f)

bool BALL::NMRStarFile::operator==

(

const NMRStarFile &

f

)

Equality operator. Test if both instances point to the same file.

NMRAtomData BALL::NMRStarFile::processShiftLine_

(

)

throw (Exception::ParseError) [private]

function to extract the data from a chemical shift line

void BALL::NMRStarFile::readEntryInformation_

(

)

throw (Exception::ParseError, Exception::InvalidFormat) [private]

reads the number of chemical shifts

void BALL::NMRStarFile::readMolSystem_

(

)

[private]

reads the molecular system name

void BALL::NMRStarFile::readSampleConditions_

(

)

[private]

reads the sample conditions

void BALL::NMRStarFile::readShiftReferences_

(

)

[private]

reads the shift references

void BALL::NMRStarFile::readShifts_

(

)

throw (Exception::ParseError) [private]

reads the shift datas

---

Member Data Documentation

std::vector<NMRAtomDataSet> BALL::NMRStarFile::atom_data_sets_ [private]

the data for the atoms is stored here

Size BALL::NMRStarFile::number_of_shifts_ [private]

the number of shift data

std::vector<String> BALL::NMRStarFile::reference_options_ [static, private]

contains Strings with the used reference options

std::vector<SampleCondition> BALL::NMRStarFile::sample_conditions_ [private]

the data for different sample sets

std::vector<ShiftReferenceSet> BALL::NMRStarFile::shift_references_ [private]

the data for shift references

String BALL::NMRStarFile::system_name_ [private]

name of the molecular system