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Closes #258.
For ABFE bound legs and ring-breaking perturbations, the Boresch and Morse restraints were only generated when
restraintswasNone. Passing any other restraint, e.g. a distance restraint to hold a protein loop together, silently disabled them.They are now generated unless restraints of the same type are passed, i.e.
BoreschRestraintsorMorsePotentialRestraints, and are added to any other restraints:config.restraintsbefore the config is written, as before.config.restraints. It is generated afterconfig.yamlis written, so storing it in the config would make the restraints in the config file and checkpoints differ, which would break restarts. It is still saved toabfe_restraint.s3and reloaded on restart._add_boresch_restraint().The README now states that a Boresch restraint is always used for the bound leg.