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CHEM ::
Common ::
Util ::
BoltzmannProbabilityWeight ::
Class BoltzmannProbabilityWeight
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Class BoltzmannProbabilityWeight
Functor which given an energy value, should provide a proportional
probability weight based on Boltzmann probability distributions.
Basically just e^(-E/NkT)
e: Base of the natural logarithm E: Input energy value, expected to be
in units of kcal / mol N: Avogadro's number to translate kcal / mol to
simple kcal k: Boltzmann Constant T: Absolute temperature (Kelvin)
http://en.wikipedia.org/wiki/Boltzmann_distribution.
Use to assign relative probabilities of existence of different species
with relative energy values.
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__init__(self,
temperature=298)
Initialization constructor expects the temperature at which to
calculate the function. |
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temperature = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel....
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scalar = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel.Searc...
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__init__(self,
temperature=298)
(Constructor)
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Initialization constructor expects the temperature at which to
calculate the function. If none specified, assume room temperature.
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