BALL
1.4.1
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#include <BALL/NMR/empiricalHSShiftProcessor.h>
Definition at line 195 of file empiricalHSShiftProcessor.h.
BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::PropertiesForShift_ | ( | int | verbosity_ = EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL | ) |
Default constructor.
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.
!a->getResidue()
char BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getAminoAcid_ | ( | Residue * | residue | ) | [protected] |
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getChi2Angle_ | ( | Residue * | residue | ) | [protected] |
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getChiAngle_ | ( | Residue * | residue | ) | [protected] |
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHA2_HBondLen_ | ( | Residue * | residue | ) | [protected] |
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHA_HBondLen_ | ( | Residue * | residue | ) | [protected] |
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getHN_HBondLen_ | ( | Residue * | residue | ) | [protected] |
float BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getO_HBondLen_ | ( | Residue * | residue | ) | [protected] |
char BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::getSecondaryStructure_ | ( | Residue * | residue | ) | [protected] |
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasDisulfidBond_ | ( | Residue * | residue | ) | [protected] |
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHA2_HBond_ | ( | Residue * | residue | ) | [protected] |
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHA_HBond_ | ( | Residue * | residue | ) | [protected] |
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasHN_HBond_ | ( | Residue * | residue | ) | [protected] |
bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::hasO_HBond_ | ( | Residue * | residue | ) | [protected] |
static bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::isDiscrete | ( | String | property | ) | [static] |
Method to check the type of a property.
property is of type "PSI" || "PHI" || "HA2L" || "HA1L" || "HNL" || "OHL"|| "CHI"
static bool BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::isMixed | ( | String | property | ) | [static] |
Method to check the type of a property.
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!
A pointer to the atom, whose properties are computed and stored.
Definition at line 205 of file empiricalHSShiftProcessor.h.
std::map<String, float> BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::properties_real_ [protected] |
Definition at line 253 of file empiricalHSShiftProcessor.h.
std::map<String, String> BALL::EmpiricalHSShiftProcessor::PropertiesForShift_::properties_string_ [protected] |
Definition at line 255 of file empiricalHSShiftProcessor.h.
Definition at line 275 of file empiricalHSShiftProcessor.h.