/matlab/examples/model.m

function [err, timepoints, species_out, observables_out ] = model( timepoints, species_init, parameters, suppress_plot )

%MODEL Integrate reaction network and plot observables.

%   Integrates the reaction network corresponding to the BioNetGen model

%   'model' and then (optionally) plots the observable trajectories,

%   or species trajectories if no observables are defined. Trajectories are

%   generated using either default or user-defined parameters and initial

%   species values. Integration is performed by the MATLAB stiff solver

%   'ode15s'. MODEL returns an error value, a vector of timepoints,

%   species trajectories, and observable trajectories.

%   

%   [err, timepoints, species_out, observables_out]

%        = model( timepoints, species_init, parameters, suppress_plot )

%

%   INPUTS:

%   -------

%   species_init    : row vector of 10 initial species populations.

%   timepoints      : column vector of time points returned by integrator.

%   parameters      : row vector of 10 model parameters.

%   suppress_plot   : 0 if a plot is desired (default), 1 if plot is suppressed.

%

%   Note: to specify default value for an input argument, pass the empty array.

%

%   OUTPUTS:

%   --------

%   err             : 0 if the integrator exits without error, non-zero otherwise.

%   timepoints      : a row vector of timepoints returned by the integrator.

%   species_out     : array of species population trajectories

%                        (columns correspond to species, rows correspond to time).

%   observables_out : array of observable trajectories

%                        (columns correspond to observables, rows correspond to time).

%

%   QUESTIONS about the BNG Mfile generator?  Email justinshogg@gmail.com







%% Process input arguments



% define any missing arguments

if ( nargin < 1 )

    timepoints = [];

end



if ( nargin < 2 )

    species_init = [];

end



if ( nargin < 3 )

    parameters = [];

end



if ( nargin < 4 )

    suppress_plot = 0;

end





% initialize outputs (to avoid error msgs if script terminates early

err = 0;

species_out     = [];

observables_out = [];





% setup default parameters, if necessary

if ( isempty(parameters) )

   parameters = [ 100, 100, 100, 100, 1, 1, 1, 1, 1, 1 ];

end

% check that parameters has proper dimensions

if (  size(parameters,1) ~= 1  |  size(parameters,2) ~= 10  )

    fprintf( 1, 'Error: size of parameter argument is invalid! Correct size = [1 10].\n' );

    err = 1;

    return;

end



% setup default initial values, if necessary

if ( isempty(species_init) )

   species_init = initialize_species( parameters );

end

% check that species_init has proper dimensions

if (  size(species_init,1) ~= 1  |  size(species_init,2) ~= 10  )

    fprintf( 1, 'Error: size of species_init argument is invalid! Correct size = [1 10].\n' );

    err = 1;

    return;

end



% setup default timepoints, if necessary

if ( isempty(timepoints) )

   timepoints = linspace(0,0.2,10+1)';

end

% check that timepoints has proper dimensions

if (  size(timepoints,1) < 2  |  size(timepoints,2) ~= 1  )

    fprintf( 1, 'Error: size of timepoints argument is invalid! Correct size = [t 1], t>1.\n' );

    err = 1;

    return;

end



% setup default suppress_plot, if necessary

if ( isempty(suppress_plot) )

   suppress_plot = 0;

end

% check that suppress_plot has proper dimensions

if ( size(suppress_plot,1) ~= 1  |  size(suppress_plot,2) ~= 1 )

    fprintf( 1, 'Error: suppress_plots argument should be a scalar!\n' );

    err = 1;

    return;

end



% define parameter labels (this is for the user's reference!)

param_labels = { 'A0', 'B0', 'C0', 'D0', 'kf1', 'kf2', 'kf3', 'kr1', 'kr2', 'kr3' };







%% Integrate Network Model

 

% calculate expressions

[expressions] = calc_expressions( parameters );



% set ODE integrator options

opts = odeset( 'RelTol',   1e-008,   ...

               'AbsTol',   0.0001,   ...

               'Stats',    'off',  ...

               'BDF',      'off',    ...

               'MaxOrder', 5   );





% define derivative function

rhs_fcn = @(t,y)( calc_species_deriv( t, y, expressions ) );



% simulate model system (stiff integrator)

try 

    [timepoints, species_out] = ode15s( rhs_fcn, timepoints, species_init', opts );

catch

    err = 1;

    fprintf( 1, 'Error: some problem encounteredwhile integrating ODE network!\n' );

    return;

end



% calculate observables

observables_out = zeros( length(timepoints), 3 );

for t = 1 : length(timepoints)

    observables_out(t,:) = calc_observables( species_out(t,:), expressions );

end





%% Plot Output, if desired



if ( ~suppress_plot )

    

    % define plot labels

    observable_labels = { 'A_B', 'A_C', 'A_D' };



    % construct figure

    plot(timepoints,observables_out);

    title('model observables','fontSize',14,'Interpreter','none');

    axis([0 timepoints(end) 0 inf]);

    legend(observable_labels,'fontSize',10,'Interpreter','none');

    xlabel('time','fontSize',12,'Interpreter','none');

    ylabel('number','fontSize',12,'Interpreter','none');



end





%~~~~~~~~~~~~~~~~~~~~~%

% END of main script! %

%~~~~~~~~~~~~~~~~~~~~~%





% initialize species function

function [species_init] = initialize_species( params )



    species_init = zeros(1,10);

    species_init(1) = params(1);

    species_init(2) = params(2);

    species_init(3) = params(3);

    species_init(4) = params(4);

    species_init(5) = 0;

    species_init(6) = 0;

    species_init(7) = 0;

    species_init(8) = 0;

    species_init(9) = 0;

    species_init(10) = 0;



end





% user-defined functions







% Calculate expressions

function [ expressions ] = calc_expressions ( parameters )



    expressions = zeros(1,10);

    expressions(1) = parameters(1);

    expressions(2) = parameters(2);

    expressions(3) = parameters(3);

    expressions(4) = parameters(4);

    expressions(5) = parameters(5);

    expressions(6) = parameters(6);

    expressions(7) = parameters(7);

    expressions(8) = parameters(8);

    expressions(9) = parameters(9);

    expressions(10) = parameters(10);

   

end







% Calculate observables

function [ observables ] = calc_observables ( species, expressions )



    observables = zeros(1,3);

    observables(1) = species(5) +species(8) +species(10);

    observables(2) = species(8) +species(10);

    observables(3) = species(10);



end





% Calculate ratelaws

function [ ratelaws ] = calc_ratelaws ( species, expressions, observables )



    ratelaws = zeros(1,3);

    ratelaws(1) = expressions(5)*species(1)*species(2);

    ratelaws(2) = expressions(6)*species(2)*species(3);

    ratelaws(3) = expressions(7)*species(3)*species(4);

    ratelaws(4) = expressions(5)*species(1)*species(6);

    ratelaws(5) = expressions(8)*species(5);

    ratelaws(6) = expressions(6)*species(2)*species(7);

    ratelaws(7) = expressions(6)*species(5)*species(3);

    ratelaws(8) = expressions(6)*species(5)*species(7);

    ratelaws(9) = expressions(9)*species(6);

    ratelaws(10) = expressions(7)*species(6)*species(4);

    ratelaws(11) = expressions(10)*species(7);

    ratelaws(12) = expressions(5)*species(1)*species(9);

    ratelaws(13) = expressions(8)*species(8);

    ratelaws(14) = expressions(8)*species(10);

    ratelaws(15) = expressions(9)*species(8);

    ratelaws(16) = expressions(9)*species(9);

    ratelaws(17) = expressions(9)*species(10);

    ratelaws(18) = expressions(7)*species(8)*species(4);

    ratelaws(19) = expressions(10)*species(9);

    ratelaws(20) = expressions(10)*species(10);



end



% Calculate species derivates

function [ Dspecies ] = calc_species_deriv ( time, species, expressions )

    

    % initialize derivative vector

    Dspecies = zeros(10,1);

    

    % update observables

    [ observables ] = calc_observables( species, expressions );

    

    % update ratelaws

    [ ratelaws ] = calc_ratelaws( species, expressions, observables );

                        

    % calculate derivatives

    Dspecies(1) = -ratelaws(4) -ratelaws(1) +ratelaws(13) -ratelaws(12) +ratelaws(14) +ratelaws(5);

    Dspecies(2) = -ratelaws(6) -ratelaws(1) +ratelaws(16) +ratelaws(9) -ratelaws(2) +ratelaws(5);

    Dspecies(3) = ratelaws(11) -ratelaws(3) -ratelaws(7) +ratelaws(9) -ratelaws(2) +ratelaws(15);

    Dspecies(4) = ratelaws(11) -ratelaws(18) -ratelaws(3) +ratelaws(19) -ratelaws(10) +ratelaws(20);

    Dspecies(5) = -ratelaws(8) +ratelaws(1) -ratelaws(7) +ratelaws(17) +ratelaws(15) -ratelaws(5);

    Dspecies(6) = -ratelaws(4) +ratelaws(19) +ratelaws(13) -ratelaws(10) -ratelaws(9) +ratelaws(2);

    Dspecies(7) = -ratelaws(8) -ratelaws(6) -ratelaws(11) +ratelaws(3) +ratelaws(16) +ratelaws(17);

    Dspecies(8) = ratelaws(4) -ratelaws(18) +ratelaws(7) -ratelaws(13) +ratelaws(20) -ratelaws(15);

    Dspecies(9) = ratelaws(6) -ratelaws(19) -ratelaws(16) +ratelaws(10) -ratelaws(12) +ratelaws(14);

    Dspecies(10) = ratelaws(8) +ratelaws(18) -ratelaws(17) +ratelaws(12) -ratelaws(20) -ratelaws(14);



end





end