ReliaSolve / Molprobity2

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Unit tests for SuiteName #100

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

Generate artificial cases that you know the answers to

List cases that should be tested and Jane and Dave could find files that test these cases

russell-taylor commented 3 years ago

Code paths to test

russell-taylor commented 3 years ago

Note from Ken: Code paths that should be tested in Suitename:

  1. Triage on each of the seven angles.
  2. Only one match.
  3. Multiple matches, none of them dominant.
  4. A dominant but we are not near a satellite.
  5. Dominant and satellite, but it's not between them, dominant is selected.
  6. Dominant and satellite, it's not between them, satellite is selected.
  7. Dominant and satellite, it's between them, dominant is selected.
  8. Dominant and satellite, it's between them, satellite is selected.
  9. No match.

And orthogonal to all those considerations: A. Outlier becomes assigned through 7D distance calculation. B. Accepted suite becomes de-assigned through 7D distance calculation.

russell-taylor commented 3 years ago

Test angles that are too large in addition to angles that are too low

russell-taylor commented 3 years ago

Add tests for -nowannabe and -string