Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MMParametrization::ConstrainedAtomsIdentifier Class Reference
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Public Member Functions

 ConstrainedAtomsIdentifier (ParametrizationData &data)
 Constructor.
 
void updateInformationAboutConstrainedAtoms (const Utils::AtomCollection &subsystem, int subsystemIndex)
 Updates the information about the constrained atoms in the geometry optimizations in the ParametrizationData object. More...
 

Member Function Documentation

void Scine::MMParametrization::ConstrainedAtomsIdentifier::updateInformationAboutConstrainedAtoms ( const Utils::AtomCollection &  subsystem,
int  subsystemIndex 
)

Updates the information about the constrained atoms in the geometry optimizations in the ParametrizationData object.

Parameters
subsystemThe given molecular subsystem.
subsystemIndexThe index of the given molecular subsystem.
The documentation for this class was generated from the following files: