You're reading the documentation for a development version. For the latest released version, please have a look at v0.8.12.

Miscellaneous

Most of these settings don’t really fit with anything else and they should only be set when needed.

Key

Values

Default

Required

Description

fullTrainingData

Integer

0

No

This causes CADET-Match to store ALL results of all simulations for machine learning. This can require many gigabytes of storage.

dynamicTolerance

Boolean

False

No

Automatically adapt the tolerance of the simulation based on search method requirements.

abstolFactor

Float

1e-3

No

Set absTol for most searching to max(abstolFactor*smalltest_peak, abstolFactorGradMax*largest_peak)

abstolFactorGrad

Float

1e-7

No

Set absTol for gradient descent to max(abstolFactorGrad*smalltest_peak, abstolFactorGradMax*largest_peak)

abstolFactorGradMax

Float

1e-10

No

Set absTol for gradient descent to max(abstolFactorGrad*smalltest_peak, abstolFactorGradMax*largest_peak)

connectionNumberEntries

Integer

5

No

Set the length of each entry for the connections matrix

gradVector

Boolean

False

No

If gradVector is set to False gradient descent uses the vector of metrics for minimization. If set to True it uses the smoothed chromatogram data