molsysmt.structure.flip#

molsysmt.structure.flip(molecular_system, vector=None, point='[0,0,0] nm', selection='all', structure_indices='all', syntax='MolSysMT', in_place=False)[source]#

Reflect (flip) atomic coordinates of a selection through a plane defined by a vector and a point.

Each selected atom’s position is reflected across the plane that passes through point and is perpendicular to vector. The native kernel The reflection is performed in-place on the coordinate array by the compute kernel.

Parameters:

  • molecular_system (molecular system) – Input system in any form supported by MolSysMT.

  • vector (array-like of float, default [0, 0, 1]) – Normal vector of the reflection plane (need not be unit length). The reflection plane is perpendicular to this vector.

  • point (str or quantity, default '[0,0,0] nm') – A point lying on the reflection plane, given as a PyUnitWizard length quantity or a parseable string (e.g. '[0,0,0] nm').

  • selection (str, list, tuple or numpy.ndarray, default 'all') – Atoms whose coordinates are reflected.

  • structure_indices ('all' or array-like, default 'all') – Frame indices over which the reflection is applied.

  • syntax (str, default 'MolSysMT') – Selection syntax used when selection is a string.

  • in_place (bool, default False) – If True the molecular system is modified in-place and None is returned. If False a new copy is returned with the reflected coordinates.

Returns:

  • molecular system or None – A new molecular system with the reflected coordinates when in_place=False; None when in_place=True.

  • .. versionadded:: 1.0.0

On this page