Scine::MMParametrization::FragmentDataDistributor Class Reference

This class handles the distribution of the available data for the parameter optimization. This mainly includes the task of providing a list of candidate fragments from which to take reference data for the parameters associated with a given atom. More...

#include <FragmentDataDistributor.h>

Collaboration diagram for Scine::MMParametrization::FragmentDataDistributor:

Public Member Functions
	FragmentDataDistributor (ParametrizationData &data, Core::Log &log)
	Constructor. More...
bool	referenceDataIsSufficient (bool refineConnectivity, std::vector< int > failedCalculations={}, std::vector< std::vector< std::string >> failedCalculationIds={}) const
	Checks whether the reference data that has already been collected is sufficient to perform the parametrization. Returns true, if this is the case. More...
std::vector< int >	getCandidateFragments (int fragmentIndex) const
	Returns the indices of candidate fragments to get the data from for the given fragment index 'fragmentIndex'.
void	updateCandidateFragments (int fragmentIndex, std::vector< int > &listOfCandidates) const
	Updates a given list of candidate fragments to get the data from for the given fragment index 'fragmentIndex'.
void	updateCandidateFragmentsWithThirdShellNeighbors (int fragmentIndex, std::vector< int > &listOfCandidates) const
	Updates a given list of candidate fragments with third shell neighboring atoms (neighbors of neighbors of neighbors) to get the data from for the given fragment index 'fragmentIndex'. This can be necessary for terminal atoms, because their parameters may otherwise be depending only on a small number of candidate fragments, of which one must lead to convergenced reference calculations.

Detailed Description

This class handles the distribution of the available data for the parameter optimization. This mainly includes the task of providing a list of candidate fragments from which to take reference data for the parameters associated with a given atom.

Constructor & Destructor Documentation

Scine::MMParametrization::FragmentDataDistributor::FragmentDataDistributor ( ParametrizationData &  data, Core::Log &  log  )

explicit

Constructor.

Parameters

data	The parametrization data object used throughout the whole parametrization process.

Member Function Documentation

bool Scine::MMParametrization::FragmentDataDistributor::referenceDataIsSufficient	(	bool	refineConnectivity,
		std::vector< int >	failedCalculations = {},
		std::vector< std::vector< std::string >>	failedCalculationIds = {}
	)		const

Checks whether the reference data that has already been collected is sufficient to perform the parametrization. Returns true, if this is the case.

Parameters

refineConnectivity	Decides whether reference bond orders are calculated during the parametrization process.
failedCalculations	A vector containing integers that denote which of the calculations failed for a given fragment: Multiple of 2 -> Hessian failed, Multiple of 3 -> Atomic charges failed, Multiple of 5 -> Bond orders failed. Default: empty list -> this check will not be performed.
failedCalculationIds	A vector containing the Database IDs of the failed calculations. Note that this can be useful for debugging when only few calculations fail and the parametrization cannot be successful anymore.

Exceptions

std::runtime_error

Throws if the parametrization cannot be completed anymore because too many calculations already failed.

---

The documentation for this class was generated from the following files:

• src/Swoose/Swoose/MMParametrization/ParametrizationUtils/FragmentDataDistributor.h
• src/Swoose/Swoose/MMParametrization/ParametrizationUtils/FragmentDataDistributor.cpp