#include <BALL/NMR/empiricalHSShiftProcessor.h>
◆ PropertiesForShift_()
◆ computeProperties_()
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::computeProperties_ |
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Atom * |
atom, |
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std::set< String > |
properties |
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Method to set the atom and to compute all atom's properites as specified in the given set {\tt properties}. The property values are stored either in the map {\tt properties_real_} with property type as key or in the map {\tt 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_ |
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Residue * |
residue | ) |
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protected |
◆ getChi2Angle_()
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getChi2Angle_ |
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Residue * |
residue | ) |
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protected |
◆ getChiAngle_()
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getChiAngle_ |
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Residue * |
residue | ) |
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protected |
◆ getHA2_HBondLen_()
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHA2_HBondLen_ |
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Residue * |
residue | ) |
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protected |
◆ getHA_HBondLen_()
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHA_HBondLen_ |
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Residue * |
residue | ) |
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protected |
◆ getHN_HBondLen_()
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHN_HBondLen_ |
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Residue * |
residue | ) |
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protected |
◆ getO_HBondLen_()
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getO_HBondLen_ |
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Residue * |
residue | ) |
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protected |
◆ getSecondaryStructure_()
char BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getSecondaryStructure_ |
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Residue * |
residue | ) |
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protected |
◆ hasDisulfidBond_()
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasDisulfidBond_ |
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Residue * |
residue | ) |
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protected |
◆ hasHA2_HBond_()
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHA2_HBond_ |
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Residue * |
residue | ) |
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protected |
◆ hasHA_HBond_()
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHA_HBond_ |
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Residue * |
residue | ) |
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protected |
◆ hasHN_HBond_()
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHN_HBond_ |
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Residue * |
residue | ) |
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protected |
◆ hasO_HBond_()
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasO_HBond_ |
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Residue * |
residue | ) |
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protected |
◆ isDiscrete()
static bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::isDiscrete |
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String |
property | ) |
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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 |
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String |
property | ) |
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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[] |
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const String & |
property_name | ) |
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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>
◆ current_atom
Atom* BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::current_atom |
◆ properties_real_
std::map<String, float> BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::properties_real_ |
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protected |
◆ properties_string_
std::map<String, String> BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::properties_string_ |
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protected |