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[Python] Update docs for Species and Reaction

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This commit is contained in:
Ray Speth 2015-05-06 15:23:48 -04:00
parent 646654b7d0
commit 9824edcb86
2 changed files with 52 additions and 9 deletions
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21
interfaces/cython/cantera/reaction.pyx
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@ -16,6 +16,27 @@ cdef class Reaction:
"""
A class which stores data about a reaction and its rate parameterization so
that it can be added to a `Kinetics` object.
The static methods `listFromFile`, `listFromCti`, and `listFromXml` can be
used to create lists of `Reaction` objects from existing definitions in the
CTI or XML format. All of the following will produce a list of the 325
reactions which make up the GRI 3.0 mechanism::
R = ct.Reaction.listFromFile('gri30.cti')
R = ct.Reaction.listFromCti(open('path/to/gri30.cti').read())
R = ct.Reaction.listFromXml(open('path/to/gri30.xml').read())
The methods `fromCti` and `fromXml` can be used to create individual
`Reaction` objects from definitions in these formats. In the case of using
CTI definitions, it is important to verify that either the pre-exponential
factor and activation energy are supplied in SI units, or that they have
their units specified::
R = ct.Reaction.fromCti('''reaction('O + H2 <=> H + OH',
[3.87e1, 2.7, 2.619184e7])''')
R = ct.Reaction.fromCti('''reaction('O + H2 <=> H + OH',
[(3.87e4, 'cm3/mol/s'), 2.7, (6260, 'cal/mol')])''')
"""
reaction_type = 0

40
interfaces/cython/cantera/thermo.pyx
View file

@ -8,19 +8,41 @@ cdef enum Thermasis:
cdef class Species:
"""
A class which stores data about a single chemical species that may be
needed to add it to a ThermoPhase or Transport object.
needed to add it to a `Solution` or `Interface` object (and to the
underlying `ThermoPhase` and `Transport` objects).
:param name:
A string giving the name of the species, e.g. ``'CH4'``
:param composition:
The elemental composition of the species, given either as a dict or a
composition string, e.g. `{'C':1, 'H':4}` or `'C:1, H:4'`.
composition string, e.g. ``{'C':1, 'H':4}`` or ``'C:1, H:4'``.
:param charge:
The electrical charge, in units of the elementary charge. Default 0.0.
:param size:
The effective size [m] of the species. Default 1.0.
:param init:
Used internally when wrapping :ct:`Species` objects returned from C++
Example: creating an ideal gas phase with a single species::
ch4 = ct.Species('CH4', 'C:1, H:4')
ch4.thermo = ct.ConstantCp(300, 1000, 101325,
(300, -7.453347e7, 1.865912e5, 3.576053e4))
tran = ct.GasTransportData()
tran.set_customary_units('nonlinear', 3.75, 141.40, 0.0, 2.60, 13.00)
ch4.transport = tran
gas = ct.Solution(thermo='IdealGas', species=[ch4])
The static methods `fromCti`, `fromXml`, `listFromFile`, `listFromCti`, and
`listFromXml` can be used to create `Species` objects from existing
definitions in the CTI or XML formats. All of the following will produce a
list of 53 `Species` objects containing the species defined in the GRI 3.0
mechanism::
S = ct.Species.listFromFile('gri30.cti')
S = ct.Species.listFromCti(open('path/to/gri30.cti').read())
S = ct.Species.listFromXml(open('path/to/gri30.xml').read())
"""
def __cinit__(self, *args, init=True, **kwargs):
if init:
@ -78,9 +100,9 @@ cdef class Species:
Directories on Cantera's input file path will be searched for the
specified file.
In the case of an XML file, the <species> nodes are assumed to be
children of the <speciesData> node in a document with a <ctml> root
node, as in the XML files produced by conversion from CTI files.
In the case of an XML file, the ``<species>`` nodes are assumed to be
children of the ``<speciesData>`` node in a document with a ``<ctml>``
root node, as in the XML files produced by conversion from CTI files.
"""
cxx_species = CxxGetSpecies(deref(CxxGetXmlFile(stringify(filename))))
species = []
@ -93,10 +115,10 @@ cdef class Species:
@staticmethod
def listFromXml(text):
"""
Create a list of Species objects from all the species defined in an
XML string. The <species> nodes are assumed to be children of the
<speciesData> node in a document with a <ctml> root node, as in the XML
files produced by conversion from CTI files.
Create a list of Species objects from all the species defined in an XML
string. The ``<species>`` nodes are assumed to be children of the
``<speciesData>`` node in a document with a ``<ctml>`` root node, as in
the XML files produced by conversion from CTI files.
"""
cxx_species = CxxGetSpecies(deref(CxxGetXmlFromString(stringify(text))))
species = []