naming convention for Fit3Ds alignments can be arbitrary

singa-bio / singa

:leaves: SiNGA (Simulation of Natural Systems using Graph Automata) is an open-source library containing tools especially for structural bioinformatics and systems biology.

MIT License

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naming convention for Fit3Ds alignments can be arbitrary #50

Closed fkaiserbio closed 7 years ago

fkaiserbio commented 7 years ago

the superimposed structure pairs are uniquely identified by 4-digit RMSD
this caused loss of files if exactly the same RMSD is achieved twice
possible fixes:

increase digits for RMSD (decreases the possibility but not guarantees uniqueness)
mention both unique site strings per file (can be a problem with runaway file name)

method to adapt: Superimposition#getFormattedRmsd()

fkaiserbio commented 7 years ago

gone with solution 1 for the moment as long filenames can be problematic for certain file systems