Refactor AAM, GRO, PQR, PDB, XYZ input and output

mlund / faunus

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

https://faunus.readthedocs.io

MIT License

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Closed mlund closed 3 years ago

mlund commented 3 years ago

Split input and output into separate, polymorph classes to simplify read/write for different formats.
Add a FASTA file reader with support for comments etc.
Add unittests with i/o roundtrips for all formats
Molecule names now saved in GRO, PQR, PDB files