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Add flat-bottomed distance restraints - #517
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This PR adds a flat-bottomed distance restraint,
FlatBottomBondRestraint(s), so that truncated-protein FEP setups can move from SOMD1 to SOMD2. The potential matches SOMD1's distance restraint,E = k * (|r - r0| - rfb)^2when|r - r0| > rfband zero otherwise, using the same units. SOMD1(reql, kl, Dl)values therefore map directly ontor0,kandrfb. The restraint is created withsire.restraints.flat_bottom_distance()orsire.restraints.flat_bottom_bond(), and is converted to OpenMM as aCustomBondForcethat is scaled by the lambda lever like the other restraints.The PR also fixes some existing restraint bugs found during review:
operator+on seven restraint containers returned the unmodified left-hand operand, soa + bsilently droppedb.squeeze()inside the loop.The restraints tutorial has a new section for the flat-bottomed restraint, and the changelog has an entry for each change. Some files have also been reformatted by the pre-commit hooks.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]LICENSEfile: [y]