Scine::Sparrow  3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::RealTimeSpectroscopy::UvVisCalculator Class Reference
Collaboration diagram for Scine::Sparrow::RealTimeSpectroscopy::UvVisCalculator:
Collaboration graph

Public Member Functions

 UvVisCalculator (std::shared_ptr< Utils::Settings > settings)
 
void initialize (const Utils::ElementTypeCollection &elements)
 
void modifyPositions (const Utils::PositionCollection &positions)
 
Spectrum calculate (const Utils::PositionCollection &positions)
 Calculates an UV/VIS spectrum from a set of positions. Care must be taken in calling code that the data are thread safe!! More...
 
void updateState (std::shared_ptr< Core::State > state)
 
Utils::Settings & settings ()
 
const Utils::Settings & settings () const
 

Member Function Documentation

Spectrum Scine::Sparrow::RealTimeSpectroscopy::UvVisCalculator::calculate ( const Utils::PositionCollection &  positions)

Calculates an UV/VIS spectrum from a set of positions. Care must be taken in calling code that the data are thread safe!!

Returns
A non convoluted spectrum to be processed with SpectrumProcessor.
The documentation for this class was generated from the following files: