Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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#include "SuperfluousFragmentIdentifier.h"
#include "../ParametrizationData.h"
#include "ReparametrizationHelper.h"
#include <Core/Log.h>
Functions | |
void | Scine::MMParametrization::SuperfluousFragmentIdentifier::identifySuperfluousFragments (ParametrizationData &data, Core::Log &log, std::shared_ptr< ReparametrizationHelper > reparametrizationHelper) |
Identifies the fragments for which reference data does not have to be calculated. The reason is that it is identical to another fragment belonging to a neighboring atom, and therefore, the other fragment will be utilized as a source of the reference data anyways. More... | |