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fix: surface CHRR rounding non-convergence through randomSampling #687

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Merged
edkerk merged 1 commit into from
Jul 17, 2026
Merged

fix: surface CHRR rounding non-convergence through randomSampling #687

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9 changes: 7 additions & 2 deletions analysis/randomSampling.m
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
function [solutions, goodRxns]=randomSampling(model,varargin)
function [solutions, goodRxns, info]=randomSampling(model,varargin)
% randomSampling Sample the flux solution space (entry point for all samplers).
%
% Dispatches to one of three sampling methods via the 'method' argument:
Expand Down Expand Up @@ -75,6 +75,10 @@
% [randomObjective] vector of indexes of those reactions that are not
% involved in loops or always carry zero flux and can be used as random
% objective functions. Empty ([]) for the 'achr' and 'chrr' methods.
% info : struct
% [chrr] the diagnostics from sampleCHRR, including mveConverged (whether
% the maximum-volume ellipsoid rounding reached tolerance). Empty ([])
% for the 'achr' and 'randomObjective' methods.
%
% Notes
% -----
Expand Down Expand Up @@ -111,6 +115,7 @@
method=p.method;
thinning=p.thinning;
nBurnin=p.nBurnin;
info=[]; %only populated by the 'chrr' method
if isempty(nSamples)
nSamples=1000;
end
Expand All @@ -129,7 +134,7 @@
goodRxns = [];
return;
case 'chrr'
solutions = sampleCHRR(model, nSamples, thinning, nBurnin, seed);
[solutions, info] = sampleCHRR(model, nSamples, thinning, nBurnin, seed);
goodRxns = [];
return;
case {'randomobjective', 'objective'}
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5 changes: 5 additions & 0 deletions analysis/sampleCHRR.m
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Original file line number Diff line number Diff line change
Expand Up @@ -118,6 +118,11 @@
[center, E, converged] = sampleMaxVolEllipse(A_full, b_full, x0);
info.nDimensions = d;
info.mveConverged = converged;
if ~converged
warning('RAVEN:warning', '%s', ['The maximum-volume ellipsoid rounding ' ...
'did not converge; the samples may be poorly mixed. Inspect the ' ...
'mveConverged field of the second output.']);
end

% Rounded polytope {y : A_r*y <= b_r}, which contains the unit ball.
A_r = A_full * E;
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8 changes: 8 additions & 0 deletions testing/function_tests/tSampling.m
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Expand Up @@ -109,6 +109,14 @@ function randomSamplingCHRRDispatch(testCase)
testCase.verifyLessThan(max(abs(resid(:))), 1e-6);
end

function randomSamplingCHRRExposesInfo(testCase)
% The CHRR convergence diagnostics must be reachable through the
% documented randomSampling entry point, not only sampleCHRR.
evalc(['[sols, gr, sInfo] = randomSampling(testCase.model, 10, ' ...
'''method'', ''chrr'', ''thinning'', 5, ''nBurnin'', 20, ''seed'', 1);']);
testCase.verifyTrue(isfield(sInfo, 'mveConverged'));
end

function randomSamplingCHRRDeterministic(testCase)
evalc(['s1 = randomSampling(testCase.model, 8, ''method'', ''chrr'', ' ...
'''thinning'', 5, ''nBurnin'', 20, ''seed'', 42);']);
Expand Down