GreenPolyProducts/cantera
5
0
Fork 0
mirror of https://github.com/Cantera/cantera.git synced 2025-02-25 18:55:29 -06:00
Code Issues Packages Projects Releases Wiki Activity

Addressed several reviewer comments and changed readme to .md file

Browse Source
This commit is contained in:
ssun30 2022-09-09 19:58:55 -04:00 committed by Ray Speth
parent 4ac5bdf707
commit f07ad939c3
5 changed files with 63 additions and 99 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
interfaces/matlab_experimental/1D/AxiStagnFlow.m
View File

@ -1,12 +0,0 @@
function m = AxiStagnFlow(gas)
% Get an axisymmetric stagnation flow domain.
% m = AxiStagnFlow(gas)
%
% :param gas:
% Instance of class :mat:func:`Solution`
% :return:
% Domain1D instance representing an axisymmetric
% stagnation flow.
%
m = Domain1D('StagnationFlow', gas);
end

32
interfaces/matlab_experimental/1D/Domain1D.m
View File

@ -10,14 +10,15 @@ classdef Domain1D < handle
methods
%% Domain1D class constructor.
function d = Domain1D(a, b, c)
function d = Domain1D(a, b)
% Domain1D class constructor.
%
% d = Domain1D(a, b, c)
% d = Domain1D(a, b)
%
% :param a:
% String type of domain. Possible values are:
% `StagnationFlow`
% `AxisymmetricFlow`
% `Inlet1D`
% `Surf1D`
% `Symm1D`
@ -29,13 +30,8 @@ classdef Domain1D < handle
% Instance of class :mat:func:`Solution` (for ``a == 1``)
% or :mat:func:`Interface` (for ``a == 6``). Not used for
% all other valid values of ``a``.
% :param c:
% Integer, either 1 or 2, indicating whether an axisymmetric
% stagnation flow or a free flame should be created. If not
% specified, defaults to 1. Ignored if ``a != 1``.
%
checklib;
d.domainID = -1;
if nargin == 1
if strcmp(a, 'Inlet1D')
@ -60,6 +56,13 @@ classdef Domain1D < handle
else
error('Wrong argument type. Expecting instance of class Solution.');
end
elseif strcmp(a, 'AxisymmetricFlow')
if isa(b, 'Solution')
d.domainID = callct('stflow_new', ...
b.tpID, b.kinID, b.trID, 2);
else
error('Wrong argument type. Expecting instance of class Solution.');
end
elseif strcmp(a, 'ReactingSurface')
if isa(b, 'Interface')
d.domainID = callct('reactingsurf_new');
@ -71,21 +74,6 @@ classdef Domain1D < handle
else
error('Wrong object type.');
end
elseif nargin == 3
if strcmp(a, 'StagnationFlow')
if isa(b, 'Solution')
if strcmp(c, 'AxisymmetricFlow')
flowtype = 1;
else flowtype = 2;
end
d.domainID = callct('stflow_new', ...
b.tpID, b.kinID, b.trID, flowtype);
else
error('Wrong argument type. Expecting instance of class Solution.');
end
else
error('Unknown domain type.');
end
end
d.type = a;
end

75
interfaces/matlab_experimental/Base/Kinetics.m
View File

@ -2,15 +2,12 @@ classdef Kinetics < handle
properties
kinID
Kc % equilibrium constant
Kf % forward reaction rate
Kr % reverse reaction rate
dH % enthalpy of reaction
dHss % standard state enthalpy of reaction
dH_standard % standard state enthalpy of reaction
dS % entropy of reaction
dSss % standard state entropy of reaction
dS_standard % standard state entropy of reaction
dG % gibbs free energy of reaction
dGss % standard state gibbs free energy of reaction
dG_standard % standard state gibbs free energy of reaction
end
methods
@ -345,30 +342,24 @@ classdef Kinetics < handle
% Get the reaction equation of a reaction
%
% :parameter irxn:
% Optional. Integer or vector of reaction numbers.
% Integer index of the reaction.
% :return:
% String or cell arrray of strings of the reaction
% equations.
% String reaction equation.
if nargin == 1
m = kin.nReactions;
n = 1;
irxn = (n:m);
elseif nargin == 2
if isa(irxn, 'double')
[n, m] = size(irxn);
else
error('reaction numbers must be numeric');
end
end
output = callct2('kin_getReactionString', kin.kinID, irxn-1);
end
rxn = cell(m, n);
for i = 1:n
for j = 1:m
output = callct2('kin_getReactionString', kin.kinID, ...
irxn(i, j) - 1);
rxn{j, i} = output;
end
function rxn = reactionEqns(kin)
% Get all reaction equations within the Kinetics class
%
% :return:
% Cell arrray of strings of the reaction equations.
m = kin.nReactions;
irxn = (1:m);
rxns = cell(1, m);
for i = 1:m
rxns{i} = kin.reactionEqn(irxn(i)-1);
end
end
@ -386,7 +377,7 @@ classdef Kinetics < handle
enthalpy = pt.Value;
end
function enthalpy = get.dHss(kin)
function enthalpy = get.dH_standard(kin)
% Get the standard state enthalpy of reaction for each reaction.
%
% :return:
@ -414,7 +405,7 @@ classdef Kinetics < handle
entropy = pt.Value;
end
function entropy = get.dSss(kin)
function entropy = get.dS_standard(kin)
% Get the standard state entropy of reaction for each reaction.
%
% :return:
@ -442,7 +433,7 @@ classdef Kinetics < handle
gibbs = pt.Value;
end
function gibbs = get.dGss(kin)
function gibbs = get.dG_standard(kin)
% Get the standard state Gibbs free energy of reaction for each reaction.
%
% :return:
@ -456,7 +447,7 @@ classdef Kinetics < handle
gibbs = pt.Value;
end
function k = get.Kc(kin)
function k = equilibriumConstants(kin)
% Get the equilibrium constants for all reactions.
%
% :return:
@ -472,7 +463,7 @@ classdef Kinetics < handle
k = pt.Value;
end
function k = get.Kf(kin)
function k = forwardRateConstants(kin)
% Get the forward reaction rate constants for all reactions.
%
% :return:
@ -486,7 +477,7 @@ classdef Kinetics < handle
k = pt.Value;
end
function k = get.Kr(kin)
function k = reverseRateConstants(kin)
% Get the reverse reaction rate constants for all reactions.
%
% :return:
@ -519,28 +510,24 @@ classdef Kinetics < handle
% Set the multiplier for the reaction rate of progress.
%
% :parameter irxn:
% Integer of vector reaction numbers for which the
% multiplier should be set. Optional.
% Integer vector reaction numbers for which the multiplier
% should be set. Optional.
% :parameter v:
% Value by which the reaction rate of progress should be
% multiplied.
if nargin == 2
v = irxn;
nr = kin.nReactions;
irxn = (1:nr)';
n = 1;
n = kin.nReactions;
irxn = (1:n);
elseif nargin == 3
[nr, n] = size(irxn);
n = length(irxn);
else
error('setMultiplier requires 2 or 3 arguments.')
end
for i = 1:nr
for j = 1:n
callct('kin_setMultiplier', kin.kinID, ...
irxn(i, j)-1, v);
end
for i = 1:n
calct('kin_setMultiplier', kin.kinID, irxn(i)-1, v);
end
end

22
interfaces/matlab_experimental/readme.md Normal file
View File

@ -0,0 +1,22 @@
This experimental Matlab Toolbox for Cantera changes the Matlab interface to the modern Matlab structure and syntaxes for OOP. It replaces the MEX interface with direct function calling from Canter Clib.
Installation guide:
1) Install Matlab (any release newer than R2008a).
2) Compile Cantera from Source and install in your Conda environment, as directed in this link.
https://cantera.org/install/compiling-install.html.
2.5) The experimental Matlab Toolbox does not require a SCons option to install at this moment since it's stand-alone. It also does not require the current Matlab Toolbox to be installed.
3) For first time users, launch Matlab, then navigate to [/path/to/cantera/source/code] using "Browse for Folder".
4) In the Maltab command window, run `addpath(genpath([pwd, '/interfaces/matlab_experimental']))` to add search path for the experimental toolbox.
5) In the Maltab command window, run `addpath(genpath([pwd, '/samples/matlab_experimental']))` to add search path for the sample files.
6) In the Matlab command window, run `cd([pwd, '/interfaces/matlab_experimental/Utility']) to navigate to the Utility folder.
7) Open the file named 'cantera_root.m', in the second line, edit `output=` to `output=[/path/to/conda/environment]`, then save the file. This sets the search path for the `LoadCantera` command to find the shared library file for Cantera.
8) After steps 3 to 7 are complete, make sure search paths to the current Matlab Toolbox and samples files are removed (if it's already installed). Having both the current and experimental version of the toolbox in the search path will lead to conflicts.
9) In the Matlab command window, run `savepath` to save all search paths.
10) To start using the experimental toolbox, run `LoadCantera` command.
11) To stop using the new Cantera interface, run the following commands:
`clear all`
`cleanup`
`UnloadCantera`
11) To switch back to the current matlab toolbox, undo steps 3, 4, 5, 8, and 9. The command to remove search path in Matlab is `rmpath`.
12) A future updates will add automated installation.

21
interfaces/matlab_experimental/readme.txt
View File

@ -1,21 +0,0 @@
This new Matlab Toolbox for Cantera changed the Matlab interface to the modern Matlab structure and syntaxes for OOP. It replaced the MEX interface with direct function calling from Canter Clib.
How to install the new Toolbox (for now):
1) Install Matlab (any version newer than R2008a). The toolbox have been tested for R2020a, R2020b, R2021a, and R2021b.
2) Compile Cantera from Source, as directed in this link.
https://cantera.org/install/compiling-install.html
3) Here is a list of cantera.conf options I used for development:
python_package = 'full'
matlab_toolbox = 'y'
4) After building and installing Cantera from source. Move [path/to/cantera/source/code/interfaces/Matlab_Toolbox_Revamp] to [/path/to/cantera/installation/matlab] *Temporary
4.1) Copy [path/to/cantera/source/code/samples/matlab_new] to [/path/to/cantera/installation/samples] *Temporary
5) Launch Matlab, then navigate to [/path/to/cantera/installation/matlab/Matlab_Toolbox_Revamp] using "Browse for Folder".
6) In the Matlab command window, type SetCanteraPath('path/to/cantera/installation'). This should generate a cantera_root.mat file under the Matlab_Toolbox_Revamp/Utility folder, which stores the path as a Matlab variable.
7) In the command window, type LoadCantera to start using Cantera.
8) The Example folder contains test examples.
9) To stop using Cantera, type the following commands:
>> clear all
>> close all
>> cleanup
>> UnloadCantera