pydft_qmmm.plugins.wrap package

Submodules

pydft_qmmm.plugins.wrap.wrap module

Plugins for wrapping system coordinates when a PBC is in use.

class pydft_qmmm.plugins.wrap.wrap.CalculatorWrap[source]

Bases: CalculatorPlugin

Wrap positions before performing a calculation.

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.wrap.wrap.IntegratorWrap[source]

Bases: IntegratorPlugin

Wrap positions after performing an integration.

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

Module contents

A sub-package for wrapping coordinates in systems with PBC.