Currently, the maths.lattices.bravais.LatticeParameters class, while correctly implemented mathematically and supporting radians or degrees, does not provide support for OpenMM Quanity values for lattice parameters. Additionally, many legacy components of polymerist could be unified by reimplementation via LatticeParameters, rather than bespoke array methods as currently implemented. Namely:
More broadly, the use of OpenMM-style units as defaults throughout this project may in the future be replaced by OpenFF-style units for greater cross-compatibility. This would effect a number of changes including:
Currently, the maths.lattices.bravais.LatticeParameters class, while correctly implemented mathematically and supporting radians or degrees, does not provide support for OpenMM Quanity values for lattice parameters. Additionally, many legacy components of polymerist could be unified by reimplementation via LatticeParameters, rather than bespoke array methods as currently implemented. Namely:
More broadly, the use of OpenMM-style units as defaults throughout this project may in the future be replaced by OpenFF-style units for greater cross-compatibility. This would effect a number of changes including: