mchammer

Molecules

• Atom
• Bond
• Molecule
• get_radius

Optimisers

• Optimizer
• Collapser
• Result
• StepResult
• MCStepResult

Monte-Carlo operations

• rotate_molecule_by_angle
• rotation_matrix_arbitrary_axis
• translate_atoms_along_vector
• translate_molecule_along_vector
• test_move

Utilities

• get_atom_distance
• get_bond_vector