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BALL::EmpiricalHSShiftProcessor::PropertiesForShift_ Class Reference

#include <BALL/NMR/empiricalHSShiftProcessor.h>

List of all members.

Public Member Functions

 PropertiesForShift_ (int verbosity_=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)
bool computeProperties_ (Atom *atom, std::set< String > properties)
std::pair< float, Stringoperator[] (const String &property_name)

Static Public Member Functions

static bool isDiscrete (String property)
static bool isMixed (String property)

Public Attributes

Atomcurrent_atom

Protected Member Functions

float getChiAngle_ (Residue *residue)
float getChi2Angle_ (Residue *residue)
char getAminoAcid_ (Residue *residue)
char getSecondaryStructure_ (Residue *residue)
float getHA_HBondLen_ (Residue *residue)
float getHA2_HBondLen_ (Residue *residue)
float getHN_HBondLen_ (Residue *residue)
float getO_HBondLen_ (Residue *residue)
bool hasDisulfidBond_ (Residue *residue)
bool hasHA_HBond_ (Residue *residue)
bool hasHA2_HBond_ (Residue *residue)
bool hasHN_HBond_ (Residue *residue)
bool hasO_HBond_ (Residue *residue)

Protected Attributes

std::map< String, floatproperties_real_
std::map< String, Stringproperties_string_

Private Attributes

int verbosity_

Detailed Description

Definition at line 195 of file empiricalHSShiftProcessor.h.


Constructor & Destructor Documentation

Default constructor.


Member Function Documentation

Method to set the atom and to compute all atom's properites as specified in the given set { properties}. The property values are stored either in the map { properties_real_} with property type as key or in the map { properties_string_} with property type as key. The values can be accessed via the [] operator [] given the property type. The angles are given in the range (-180, 180). Note: In case of property type CHI, numerical _and_ alphanumeric values are possible: x e(-180,180) or x e {"ALA", "GLY", "Unknown"} If a certain property value is not available, the property gets the predefined values FLOAT_VALUE_NA or STRING_VALUE_NA. This is needed, to access the default values of the hypersurfaces.

The method fails if the atom does not belong to a residue.

Returns:
bool, false if !a->getResidue()

Method to check the type of a property.

Returns:
bool, false if property is of type "PSI" || "PHI" || "HA2L" || "HA1L" || "HNL" || "OHL"|| "CHI"

Method to check the type of a property.

Returns:
bool, false if property != "CHI" || "CHI2"
std::pair<float, String> BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::operator[] ( const String property_name)

Method to obtain a property's value. A std::pair<float, String> is returned, such that the first element is std::numeric_limits<float>::min() if it is a alphanumeric/discrete property value the second element is the string "invalid" if it is a numeric property value. NOTE: make sure, that all properties (except from CHI) are stored either in properties_real_ or in properties_string_ otherwise the operator is not able to return the correct value!

Returns:
pair<float, String>

Member Data Documentation

A pointer to the atom, whose properties are computed and stored.

Definition at line 205 of file empiricalHSShiftProcessor.h.

Definition at line 253 of file empiricalHSShiftProcessor.h.

Definition at line 255 of file empiricalHSShiftProcessor.h.

Definition at line 275 of file empiricalHSShiftProcessor.h.

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