Package CHEM :: Package CombiCDB :: Module ReactionScore :: Class MolBoltzmannProbabilityWeight

Class MolBoltzmannProbabilityWeight

Composite function to calculate energy for a molecule and apply the Boltzmann distribution function to translate it into a probability weight.

Instance Methods

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__init__(self, energyCalc, temperature=ROOM_TEMPERATURE)
Initialize with the energy calculator / function desired for the molecules, and the temperature to initialize the boltzmann function with.

__call__(self, mol, relativeZero=0.0)
relativeZero - Optional, but practically necessary, specify the relative zero point for energy scores.

Class Variables

[hide private]

energyCalc = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel.S...

boltzmannFunction = <CHEM.DB.rdb.search.NameRxnPatternMatching...

Method Details

[hide private]

call(self, mol, relativeZero=0.0)
(Call operator)


relativeZero - Optional, but practically necessary, specify the relative zero point
            for energy scores.  When comparing energies, only the relative, not absolute,
            values matter.  To avoid overflow errors when calculating exponentials
            for large exponents, set the relativeZero parameter to the minimum energy
            value to be considered.

Class Variable Details

[hide private]

energyCalc

Value:

None

boltzmannFunction

Value:

None

Class MolBoltzmannProbabilityWeight

__call__(self, mol, relativeZero=0.0) (Call operator)

energyCalc

boltzmannFunction

call(self, mol, relativeZero=0.0)
(Call operator)