BALL
1.4.79
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Classes | |
class | BALL::AnisotropyShiftProcessor |
class | BALL::ClearShiftProcessor |
class | BALL::EFShiftProcessor |
struct | BALL::EmpiricalHSShiftProcessor::Option |
Option names. More... | |
struct | BALL::EmpiricalHSShiftProcessor::Default |
Default values for options. More... | |
class | BALL::EmpiricalHSShiftProcessor::PropertiesForShift_ |
class | BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_ |
class | BALL::EmpiricalHSShiftProcessor |
class | BALL::HaighMallionShiftProcessor |
class | BALL::HBondShiftProcessor |
struct | BALL::JohnsonBoveyShiftProcessor::Ring |
class | BALL::JohnsonBoveyShiftProcessor |
class | BALL::RandomCoilShiftProcessor |
Enumerator | |
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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.
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 |
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throw | ( | Exception::FileNotFound | |
) |
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virtual |
Destructor.
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inline |
Definition at line 360 of file empiricalHSShiftProcessor.h.
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inline |
Method to check if the hypersurface is valid.
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.