BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_ Class Reference

#include <BALL/NMR/empiricalHSShiftProcessor.h>

Public Types
typedef std::map< String, std::map< String, float > >	tabletype
Enums and Constants

enum	HYPERSURFACE__TYPE { REAL__REAL, REAL__DISCRETE, DISCRETE__REAL, DISCRETE__DISCRETE, CHI__REAL, REAL__CHI, CHI__DISCRETE, DISCRETE__CHI, CHI__CHI, SINGLE__REAL, SINGLE__DISCRETE, SINGLE__CHI }
int	type_
String	first_property_
String	second_property_
CubicSpline2D	s2d_
std::map< String, CubicSpline1D >	s1d_
std::map< String, std::map < String, float > >	table_
std::map< String, float >	row_averages_
std::map< String, float >	col_averages_
float	row_spacing_
float	col_spacing_
bool	invalid_
float	average_
int	verbosity_
vector< String >	y_axis_values_
vector< vector< String > >	x_axis_values_
vector< vector< float > >	sample_values_
	ShiftHyperSurface_ (int verbosity=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)
	ShiftHyperSurface_ (String filename, String atomtype, String firstproperty, String secondproperty, int verbosity=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL) throw (Exception::FileNotFound)
virtual	~ShiftHyperSurface_ ()
float	operator() (PropertiesForShift_ &properties)
bool	isvalid ()
float	getTotalAverage ()
float	getTableAverage_ ()
float	getTableRowAverage_ (const std::map< String, float > &row)
float	getTableColumnAverage_ (const String &name)
bool	tableHasColumn_ (const String &name)
void	parseDataFile_ (BALL::File &file, String filename)
void	convertToReal_ (const vector< String > &input, vector< float > &output)
void	setType_ (String firstproperty, String secondproperty)

Detailed Description

Definition at line 282 of file empiricalHSShiftProcessor.h.

Member Typedef Documentation

typedef std::map<String, std::map<String, float> > BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::tabletype

Definition at line 285 of file empiricalHSShiftProcessor.h.

Member Enumeration Documentation

enum BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::HYPERSURFACE__TYPE

Enumerator:

REAL__REAL
REAL__DISCRETE
DISCRETE__REAL
DISCRETE__DISCRETE
CHI__REAL
REAL__CHI
CHI__DISCRETE
DISCRETE__CHI
CHI__CHI
SINGLE__REAL
SINGLE__DISCRETE
SINGLE__CHI

Definition at line 291 of file empiricalHSShiftProcessor.h.

Constructor & Destructor Documentation

BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::ShiftHyperSurface_ ( int verbosity = EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL )

BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::ShiftHyperSurface_	(	String	filename,
		String	atomtype,
		String	firstproperty,
		String	secondproperty,
		int	verbosity = `EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL`
	)			throw (Exception::FileNotFound)

virtual BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::~ShiftHyperSurface_ ( ) [virtual]

Destructor.

Member Function Documentation

void BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::convertToReal_	(	const vector< String > &	input,
		vector< float > &	output
	)			`[private]`

float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::getTableAverage_ ( ) [private]

float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::getTableColumnAverage_ ( const String & name ) [private]

float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::getTableRowAverage_ ( const std::map< String, float > & row ) [private]

float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::getTotalAverage ( ) [inline]

Definition at line 360 of file empiricalHSShiftProcessor.h.

bool BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::isvalid ( ) [inline]

Method to check if the hypersurface is valid.

Returns:: bool, false if hypersurface is invalid.

Definition at line 357 of file empiricalHSShiftProcessor.h.

float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::operator() ( PropertiesForShift_ & properties )

Method to evaluate the empirical hypersurface given the properties of an atom. In case of a SINGLE__?? property type, the property type string works as first accessor. If only one factor is out of bounds {/tt FLOAT_VALUE_NA} or {/tt STRING_VALUE_NA}, we return the all-values average. (We tried to simulate the SHIFTX behaviour)

If one of the property values is set to { /tt FLOAT_VALUE_IGNORE}, zero is returned.

void BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::parseDataFile_	(	BALL::File &	file,
		String	filename
	)			`[private]`

Method to read the datafile of a shift hypersurface.

We assume the datafile to have the following structure:

atomtype factorx factory total_average (row_average_1;row_average_2;...;row_average_n|N/A) (col_averages_1;col_averages_2;...;col_averages_n|N/A) (row_spacing|N/A) (col_spacing|N/A) (y_axis_1;...;y_axis_n|N/A) x_axis_11;...;x_axis_1m value_11;...;value_1m ... x_axis_n1;...;x_axis_nm value_n1;...;value_nm

where ( | ) denotes alternatives and "N/A" an empty entry.