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odepkg_testsuite_chemakzo.m

%# Copyright (C) 2007-2009, Thomas Treichl <treichl@users.sourceforge.net>
%# OdePkg - A package for solving ordinary differential equations and more
%#
%# This program is free software; you can redistribute it and/or modify
%# it under the terms of the GNU General Public License as published by
%# the Free Software Foundation; either version 2 of the License, or
%# (at your option) any later version.
%#
%# This program is distributed in the hope that it will be useful,
%# but WITHOUT ANY WARRANTY; without even the implied warranty of
%# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
%# GNU General Public License for more details.
%#
%# You should have received a copy of the GNU General Public License
%# along with this program; If not, see <http://www.gnu.org/licenses/>.

%# -*- texinfo -*-
%# @deftypefn {Function File} { =} odepkg_testsuite_chemakzo (@var{@@solver}, @var{reltol})
%#
%# If this function is called with two input arguments and the first input argument @var{@@solver} is a function handle describing an OdePkg solver and the second input argument @var{reltol} is a double scalar describing the relative error tolerance then return a cell array @var{solution} with performance informations about the chemical AKZO Nobel testsuite of differential algebraic equations after solving (DAE--test).
%#
%# Run examples with the command
%# @example
%# demo odepkg_testsuite_chemakzo
%# @end example
%# @end deftypefn
%#
%# @seealso{odepkg}

function vret = odepkg_testsuite_chemakzo (vhandle, vrtol)

  if (nargin ~= 2) %# Check number and types of all input arguments
    help  ('odepkg_testsuite_chemakzo');
    error ('OdePkg:InvalidArgument', ...
           'Number of input arguments must be exactly two');
  elseif (~isa (vhandle, 'function_handle') || ~isscalar (vrtol))
    print_usage;
  end

  vret{1} = vhandle; %# The handle for the solver that is used
  vret{2} = vrtol;   %# The value for the realtive tolerance
  vret{3} = vret{2}; %# The value for the absolute tolerance
  vret{4} = vret{2}; %# The value for the first time step
  %# Write a debug message on the screen, because this testsuite function
  %# may be called more than once from a loop over all solvers present
  fprintf (1, ['Testsuite AKZO, testing solver %7s with relative', ...
    ' tolerance %2.0e\n'], func2str (vret{1}), vrtol); fflush (1);

  %# Setting the integration algorithms option values
  vstart = 0.0;   %# The point of time when solving is started
  vstop  = 180.0; %# The point of time when solving is stoped
  vinit  = odepkg_testsuite_chemakzoinit; %# The initial values
  vmass  = odepkg_testsuite_chemakzomass; %# The mass matrix

  vopt = odeset ('Refine', 0, 'RelTol', vret{2}, 'AbsTol', vret{3}, ...
    'InitialStep', vret{4}, 'Stats', 'on', 'NormControl', 'off', ...
    'Jacobian', @odepkg_testsuite_chemakzojac, 'Mass', vmass, ...
    'MaxStep', vstop-vstart); %# , 'OutputFcn', @odeplot);

  %# Calculate the algorithm, start timer and do solving
  tic; vsol = feval (vhandle, @odepkg_testsuite_chemakzofun, ...
    [vstart, vstop], vinit, vopt);
  vret{12} = toc;                      %# The value for the elapsed time
  vref = odepkg_testsuite_chemakzoref; %# Get the reference solution vector
  if (max (size (vsol.y(end,:))) == max (size (vref))), vlst = vsol.y(end,:);
  elseif (max (size (vsol.y(:,end))) == max (size (vref))), vlst = vsol.y(:,end);
  end
  vret{5}  = odepkg_testsuite_calcmescd (vlst, vref, vret{3}, vret{2});
  vret{6}  = odepkg_testsuite_calcscd (vlst, vref, vret{3}, vret{2});
  vret{7}  = vsol.stats.nsteps + vsol.stats.nfailed; %# The value for all evals
  vret{8}  = vsol.stats.nsteps;   %# The value for success evals
  vret{9}  = vsol.stats.nfevals;  %# The value for fun calls
  vret{10} = vsol.stats.npds;     %# The value for partial derivations
  vret{11} = vsol.stats.ndecomps; %# The value for LU decompositions

%# Returns the results for the for the chemical AKZO problem
function f = odepkg_testsuite_chemakzofun (t, y, varargin)
  k1   = 18.7; k2  = 0.58; k3 = 0.09;   k4  = 0.42;
  kbig = 34.4; kla = 3.3;  ks = 115.83; po2 = 0.9;
  hen  = 737;

%# if (y(2) <= 0)
%#   error ('odepkg_testsuite_chemakzojac: Second input argument is negative');
%#  end

  r1  = k1 * y(1)^4 * sqrt (y(2));
  r2  = k2 * y(3) * y(4);
  r3  = k2 / kbig * y(1) * y(5);
  r4  = k3 * y(1) * y(4)^2;
  r5  = k4 * y(6)^2 * sqrt (y(2));
  fin = kla * (po2 / hen - y(2));

  f(1,1) = -2 * r1 + r2 - r3 - r4;
  f(2,1) = -0.5 * r1 - r4 - 0.5 * r5 + fin;
  f(3,1) = r1 - r2 + r3;
  f(4,1) = - r2 + r3 - 2 * r4;
  f(5,1) = r2 - r3 + r5;
  f(6,1) = ks * y(1) * y(4) - y(6);

%# Returns the INITIAL values for the chemical AKZO problem
function vinit = odepkg_testsuite_chemakzoinit ()
  vinit = [0.444, 0.00123, 0, 0.007, 0, 115.83 * 0.444 * 0.007];

%# Returns the JACOBIAN matrix for the chemical AKZO problem
function dfdy = odepkg_testsuite_chemakzojac (t, y, varargin)
  k1   = 18.7; k2  = 0.58; k3 = 0.09;   k4  = 0.42;
  kbig = 34.4; kla = 3.3;  ks = 115.83; po2 = 0.9;
  hen  = 737;

%#   if (y(2) <= 0)
%#     error ('odepkg_testsuite_chemakzojac: Second input argument is negative');
%#   end
  dfdy = zeros (6, 6);

  r11  = 4 * k1 * y(1)^3 * sqrt (y(2));
  r12  = 0.5 * k1 * y(1)^4 / sqrt (y(2));
  r23  = k2 * y(4);
  r24  = k2 * y(3);
  r31  = (k2 / kbig) * y(5);
  r35  = (k2 / kbig) * y(1);
  r41  = k3 * y(4)^2;
  r44  = 2 * k3 * y(1) * y(4);
  r52  = 0.5 * k4 * y(6)^2 / sqrt (y(2));
  r56  = 2 * k4 * y(6) * sqrt (y(2));
  fin2 = -kla;

  dfdy(1,1) = -2 * r11 - r31 - r41;
  dfdy(1,2) = -2 * r12;
  dfdy(1,3) = r23;
  dfdy(1,4) = r24 - r44;
  dfdy(1,5) = -r35;
  dfdy(2,1) = -0.5 * r11 - r41;
  dfdy(2,2) = -0.5 * r12 - 0.5 * r52 + fin2;
  dfdy(2,4) = -r44;
  dfdy(2,6) = -0.5 * r56;
  dfdy(3,1) = r11 + r31;
  dfdy(3,2) = r12;
  dfdy(3,3) = -r23;
  dfdy(3,4) = -r24;
  dfdy(3,5) = r35;
  dfdy(4,1) = r31 - 2 * r41;
  dfdy(4,3) = -r23;
  dfdy(4,4) = -r24 - 2 * r44;
  dfdy(4,5) = r35;
  dfdy(5,1) = -r31;
  dfdy(5,2) = r52;
  dfdy(5,3) = r23;
  dfdy(5,4) = r24;
  dfdy(5,5) = -r35;
  dfdy(5,6) = r56;
  dfdy(6,1) = ks * y(4);
  dfdy(6,4) = ks * y(1);
  dfdy(6,6) = -1;

%# Returns the MASS matrix for the chemical AKZO problem
function mass = odepkg_testsuite_chemakzomass (t, y, varargin)
  mass =  [ 1, 0, 0, 0, 0, 0;
            0, 1, 0, 0, 0, 0;
            0, 0, 1, 0, 0, 0;
            0, 0, 0, 1, 0, 0;
            0, 0, 0, 0, 1, 0;
            0, 0, 0, 0, 0, 0 ];

%# Returns the REFERENCE values for the chemical AKZO problem
function y = odepkg_testsuite_chemakzoref ()
  y(1,1) = 0.11507949206617e+0;
  y(2,1) = 0.12038314715677e-2;
  y(3,1) = 0.16115628874079e+0;
  y(4,1) = 0.36561564212492e-3;
  y(5,1) = 0.17080108852644e-1;
  y(6,1) = 0.48735313103074e-2;

%!demo
%! vsolver = {@odebda, @oders, @ode2r, @ode5r, @odesx};
%! for vcnt=1:length (vsolver)
%!   vakzo{vcnt,1} = odepkg_testsuite_chemakzo (vsolver{vcnt}, 1e-7);
%! end
%! vakzo

%# Local Variables: ***
%# mode: octave ***
%# End: ***

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