pydft_qmmm.plugins.center package¶

Submodules¶

Plugins for centering coordinates.

class pydft_qmmm.plugins.center.center.CalculatorCenter(query='subsystem I')[source]¶

Center positions before performing a calculation.

Parameters:: query (str) – The VMD-like query representing the group of atoms whose centroid will be taken to be the center of the system.

modify(calculator)[source]¶

Modify the functionality of a calculator.

Parameters:: calculator (Calculator) – The calculator whose functionality will be modified by the plugin.
Return type:: None

class pydft_qmmm.plugins.center.center.IntegratorCenter(query='subsystem I')[source]¶

Center positions after performing an integration.

Parameters:: query (str) – The VMD-like query representing the group of atoms whose centroid will be taken to be the center of the system.

modify(integrator)[source]¶

Modify the functionality of an integrator.

Parameters:: integrator (Integrator) – The integrator whose functionality will be modified by the plugin.
Return type:: None

A sub-package for centering coordinates in a system.