pele
Python energy landscape explorer
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FrozenCoordsConverter(Array< double > const &reference_coords, Array< size_t > const &frozen_dof) | pele::FrozenCoordsConverter | [inline] |
get_full_coords(Array< double > const &reduced_coords) | pele::FrozenCoordsConverter | [inline] |
get_full_grad(Array< double > const &reduced_grad) | pele::FrozenCoordsConverter | [inline] |
get_reduced_coords(Array< double > const &full_coords) | pele::FrozenCoordsConverter | [inline] |
get_reduced_hessian(Array< double > const full_hess) | pele::FrozenCoordsConverter | [inline] |
ndof() const | pele::FrozenCoordsConverter | [inline] |
ndof_frozen() const | pele::FrozenCoordsConverter | [inline] |
ndof_mobile() const | pele::FrozenCoordsConverter | [inline] |