[WIP] Mapping with deformation score #315
Open
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This is my attempt to enable mapping with deformation_cost. Based on #292, I set
{"default_conflict_score" : {"method": "deformation_cost", "lattice_weight": 0.5}}
in my config_props.json. This switches the method to deformation cost, but the lattice weight is always set to -1 because the options for the default energy method have lattice weight set to -1 and the new value is not read. Now the report outputs the correct score, and the lattice weight can also be set in the input settings json. However, I do not think that the conflict scoring method can be set outside of config_props.json, and I am not certain the mapping is all working correctly because the default energy method options seem to be read every time ScoreMappedProperties are created.I also updated
add_configlist_suboption
to set the passed default selection in the documentation because it always said MASTER was default regardless of what the default actually was (in this case ALL is set as default).Finally, I was thinking about setting a check for positive lattice weight in `ScoreMappedProperties::validate but I do not think that function is called anywhere.
Changing the mapping may also change the scores of already mapped structures.
casm query
on the last conda release and on this branch give different atomic_deformation and lattice_deformation.This needs to be tested for imports. The casm import documentation in 2) says:
but in the settings section:
When importing structure files with no energy, the lowest deformation cost structures are not selected and both "best_score" and "score" are null.