rmgpy.cantherm.PressureDependenceJob¶

class
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, sensitivity_conditions=None)¶ 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 Krotor as active or adiabatic activeJRotor A flag indicating whether to treat the Jrotor 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:
 Densities of states are not computed for product channels
 Arbitrary rigid rotor moments of inertia are included in the active modes; these cancel in the ILT and equilibrium expressions
 k(E) for each path reaction is computed in the direction A > products, where A is always an explored isomer; the highP kinetics are reversed if necessary for this purpose
 Thermodynamic parameters are always used to compute the reverse k(E) from the forward k(E) for each path reaction
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 pressuredependent 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 GaussChebyshev distribution is used; for all others a linear distribution on an logarithmic pressure domain is used. Note that the GaussChebyshev 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 GaussChebyshev distribution is used; for all others a linear distribution on an inverse temperature domain is used. Note that the GaussChebyshev 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.