research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Added comments about a bug

Browse source
This commit is contained in:
Harry Moffat 2009-03-24 19:11:12 +00:00
parent 48f905fcc5
commit d92772a258
2 changed files with 70 additions and 2 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

7
Cantera/python/Cantera/OneD/onedim.py
View file

@ -546,8 +546,11 @@ class Stack:
>>> s.setTimeStep(1.0e-5, [1, 2, 5, 10])
"""
_cantera.sim1D_setTimeStep(self._hndl, stepsize,
asarray(nsteps))
# 3/20/09
# The use of asarray seems to set the nsteps array to be of
# type double. This needs to be checked out further.
# Probably a function of python version and Numerics version
_cantera.sim1D_setTimeStep(self._hndl, stepsize, asarray(nsteps))
def getInitialSoln(self):
"""Load the initial solution from each domain into the global

65
Cantera/python/Cantera/mixture.py
View file

@ -318,6 +318,71 @@ class Mixture:
"""
i = _cantera.mix_equilibrate(self.__mixid, XY, err, maxsteps,
maxiter, loglevel)
def vcs_equilibrate(self, XY = "TP", estimateEquil = 0, printLvl = 0,
solver = 2, rtol = 1.0e-9,
maxsteps = 1000, maxiter = 1000, loglevel = 0):
"""Set the mixture to a state of chemical equilibrium.
This method uses a version of the VCS algorithm to find the
composition that minimizes the total Gibbs free energy of the
mixture, subject to element conservation constraints. For a
description of the theory, see Smith and Missen, "Chemical
Reaction Equilibrium." The VCS algorithm is implemented in
Cantera kernel class MultiPhaseEquil.
The VCS algorithm solves for the equilibrium composition for
specified temperature and pressure. If any other property pair
other than "TP" is specified, then an outer iteration loop is
used to adjust T and/or P so that the specified property
values are obtained.
XY - Two-letter string specifying the two properties to hold fixed.
Currently, 'TP', 'HP', and 'SP' are implemented. Default: 'TP'.
printLvl - Controls the amount of diagnostic output written to cout. If
printLvl = 0, no diagnostic output is written. For values > 0,
more detailed information is written to cout.
The default is printLvl = 0.
solver - Determines which solver is used.
- 1 MultiPhaseEquil solver
- 2 VCSnonideal Solver (default)
err - Error tolerance. Iteration will continue until (Delta
mu)/RT is less than this value for each reaction. Default:
1.0e-9. Note that this default is very conservative, and good
equilibrium solutions may be obtained with larger error
tolerances.
maxsteps - Maximum number of steps to take while solving the
equilibrium problem for specified T and P. Default: 1000.
maxiter - Maximum number of temperature and/or pressure iterations.
This is only relevant if a property pair other than (T,P) is
specified. Default: 200.
loglevel - Controls the amount of diagnostic output written to html. If
loglevel = 0, no diagnostic output is written. For values > 0,
more detailed information is written to the log file as
loglevel increases. The default is loglevel = 0.
The logfile is written in HTML format, and may be viewed with
any web browser. The default log file name is
"equilibrium_log.html", but if this file exists, the log
information will be written to "equilibrium_log{n}.html",
where {n} is an integer chosen so that the log file does not
already exist. Therefore, if 'equilibrate' is called multiple
times, multiple log files will be written, with names
"equilibrate_log.html", "equilibrate_log1.html",
"equilibrate_log2.html", and so on. Existing log files will
not be overwritten.
"""
i = _cantera.mix_vcs_equilibrate(self.__mixid, XY, estimateEquil,
printLvl, solver, rtol, maxsteps,
maxiter, loglevel)
def selectSpecies(self, f, species):
"""Given an array 'f' of floating-point species properties,