BALL  1.4.79
Public Member Functions | Static Public Member Functions | Public Attributes | Protected Member Functions | Protected Attributes | List of all members
BALL::EmpiricalHSShiftProcessor::PropertiesForShift_ Class Reference

#include <BALL/NMR/empiricalHSShiftProcessor.h>

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_
 

Detailed Description

Definition at line 195 of file empiricalHSShiftProcessor.h.

Constructor & Destructor Documentation

◆ PropertiesForShift_()

BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::PropertiesForShift_ ( int  verbosity_ = EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)

Default constructor.

Member Function Documentation

◆ computeProperties_()

bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::computeProperties_ ( Atom atom,
std::set< String properties 
)

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()

◆ getAminoAcid_()

char BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getAminoAcid_ ( Residue residue)
protected

◆ getChi2Angle_()

float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getChi2Angle_ ( Residue residue)
protected

◆ getChiAngle_()

float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getChiAngle_ ( Residue residue)
protected

◆ getHA2_HBondLen_()

float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHA2_HBondLen_ ( Residue residue)
protected

◆ getHA_HBondLen_()

float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHA_HBondLen_ ( Residue residue)
protected

◆ getHN_HBondLen_()

float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHN_HBondLen_ ( Residue residue)
protected

◆ getO_HBondLen_()

float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getO_HBondLen_ ( Residue residue)
protected

◆ getSecondaryStructure_()

char BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getSecondaryStructure_ ( Residue residue)
protected

◆ hasDisulfidBond_()

bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasDisulfidBond_ ( Residue residue)
protected

◆ hasHA2_HBond_()

bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHA2_HBond_ ( Residue residue)
protected

◆ hasHA_HBond_()

bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHA_HBond_ ( Residue residue)
protected

◆ hasHN_HBond_()

bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHN_HBond_ ( Residue residue)
protected

◆ hasO_HBond_()

bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasO_HBond_ ( Residue residue)
protected

◆ isDiscrete()

static bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::isDiscrete ( String  property)
static

Method to check the type of a property.

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

◆ isMixed()

static bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::isMixed ( String  property)
static

Method to check the type of a property.

Returns
bool, false if property != "CHI" || "CHI2"

◆ operator[]()

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

◆ current_atom

Atom* BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::current_atom

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

Definition at line 205 of file empiricalHSShiftProcessor.h.

◆ properties_real_

std::map<String, float> BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::properties_real_
protected

Definition at line 253 of file empiricalHSShiftProcessor.h.

◆ properties_string_

std::map<String, String> BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::properties_string_
protected

Definition at line 255 of file empiricalHSShiftProcessor.h.