rmgpy.cantherm.
PressureDependenceJob
(network, Tmin=None, Tmax=None, Tcount=0, Tlist=None, Pmin=None, Pmax=None, Pcount=0, Plist=None, maximumGrainSize=None, minimumGrainCount=0, method=None, interpolationModel=None, maximumAtoms=None, activeKRotor=True, activeJRotor=True, rmgmode=False)¶A representation of a pressure dependence job. The attributes are:
Attribute | Description |
---|---|
Tmin | The minimum temperature at which to compute \(k(T,P)\) values |
Tmax | The maximum temperature at which to compute \(k(T,P)\) values |
Tcount | The number of temperatures at which to compute \(k(T,P)\) values |
Pmin | The minimum pressure at which to compute \(k(T,P)\) values |
Pmax | The maximum pressure at which to compute \(k(T,P)\) values |
Pcount | The number of pressures at which to compute \(k(T,P)\) values |
Emin | The minimum energy to use to compute \(k(T,P)\) values |
Emax | The maximum energy to use to compute \(k(T,P)\) values |
maximumGrainSize | The maximum energy grain size to use to compute \(k(T,P)\) values |
minimumGrainCount | The minimum number of energy grains to use to compute \(k(T,P)\) values |
method | The method to use to reduce the master equation to \(k(T,P)\) values |
interpolationModel | The interpolation model to fit to the computed \(k(T,P)\) values |
maximumAtoms | The maximum number of atoms to apply pressure dependence to (in RMG jobs) |
activeKRotor | A flag indicating whether to treat the K-rotor as active or adiabatic |
activeJRotor | A flag indicating whether to treat the J-rotor as active or adiabatic |
rmgmode | A flag that toggles “RMG mode”, described below |
network | The unimolecular reaction network |
Tlist | An array of temperatures at which to compute \(k(T,P)\) values |
Plist | An array of pressures at which to compute \(k(T,P)\) values |
Elist | An array of energies to use to compute \(k(T,P)\) values |
In RMG mode, several alterations to the k(T,P) algorithm are made both for speed and due to the nature of the approximations used:
RMG mode should be turned off by default except in RMG jobs.
Plist
¶The pressures at which the k(T,P) values are computed.
Pmax
¶The maximum pressure at which the computed k(T,P) values are valid, or None
if not defined.
Pmin
¶The minimum pressure at which the computed k(T,P) values are valid, or None
if not defined.
Tlist
¶The temperatures at which the k(T,P) values are computed.
Tmax
¶The maximum temperature at which the computed k(T,P) values are valid, or None
if not defined.
Tmin
¶The minimum temperature at which the computed k(T,P) values are valid, or None
if not defined.
copy
()¶Return a copy of the pressure dependence job.
draw
(outputDirectory, format='pdf')¶Generate a PDF drawing of the pressure-dependent reaction network. This requires that Cairo and its Python wrapper be available; if not, the drawing is not generated.
You may also generate different formats of drawings, by changing format to one of the following: pdf, svg, png.
generatePressureList
()¶Returns an array of pressures based on the interpolation model, minimum and maximum pressures Pmin and Pmax in Pa, and the number of pressures Pcount. For Chebyshev polynomials a Gauss-Chebyshev distribution is used; for all others a linear distribution on an logarithmic pressure domain is used. Note that the Gauss-Chebyshev grid does not place Pmin and Pmax at the endpoints, yet the interpolation is still valid up to these values.
generateTemperatureList
()¶Returns an array of temperatures based on the interpolation model, minimum and maximum temperatures Tmin and Tmax in K, and the number of temperatures Tcount. For Chebyshev polynomials a Gauss-Chebyshev distribution is used; for all others a linear distribution on an inverse temperature domain is used. Note that the Gauss-Chebyshev grid does not place Tmin and Tmax at the endpoints, yet the interpolation is still valid up to these values.
maximumGrainSize
¶The maximum allowed energy grain size, or None
if not defined.
saveInputFile
(path)¶Save a CanTherm input file for the pressure dependence job to path on disk.