ThermodynamicState¶
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class
propertyestimator.thermodynamics.
ThermodynamicState
(temperature=None, pressure=None)[source]¶ Data specifying a physical thermodynamic state obeying Boltzmann statistics.
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temperature
¶ The external temperature
- Type
propertyestimator.unit.Quantity with units compatible with kelvin
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pressure
¶ The external pressure
- Type
propertyestimator.unit.Quantity with units compatible with atmospheres
Examples
Specify an NPT state at 298 K and 1 atm pressure.
>>> state = ThermodynamicState(temperature=298.0*unit.kelvin, pressure=1.0*unit.atmospheres)
Note that the pressure is only relevant for periodic systems.
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__init__
(temperature=None, pressure=None)[source]¶ Constructs a new ThermodynamicState object.
- Parameters
temperature (propertyestimator.unit.Quantity with units compatible with kelvin) – The external temperature
pressure (propertyestimator.unit.Quantity with units compatible with atmospheres) – The external pressure
Methods
__init__
([temperature, pressure])Constructs a new ThermodynamicState object.
json
()Creates a JSON representation of this class.
parse_json
(string_contents[, encoding])Parses a typed json string into the corresponding class structure.
Attributes
Returns one divided by the temperature multiplied by the molar gas constant
Returns the temperature multiplied by the molar gas constant
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property
inverse_beta
¶ Returns the temperature multiplied by the molar gas constant
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property
beta
¶ Returns one divided by the temperature multiplied by the molar gas constant
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json
()¶ Creates a JSON representation of this class.
- Returns
The JSON representation of this class.
- Return type
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