Molecular_coordinates

Conversion between coordinate systems for a molecule Reference Manual – User Manual . Authors: F. Cazals and T. Dreyfus and T. O'Donnell

Main classes:

• T_Molecular_cartesian_coordinates : Computes the cartesian coordinates from the internal coordinates and the covalent structure of a molecular conformation.

• Molecular_coordinates_utilities : class with static methods for internal coordinates computations.

• T_Molecular_primitive_internal_coordinates : Computes the internal coordinates from the covalent structure of a molecular conformation.