You're reading the documentation for a development version. For the latest released version, please have a look at v0.8.16.
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 |