Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Public Member Functions | List of all members
Scine::Sparrow::RealTimeSpectroscopy::IRCalculator Class Reference
Collaboration diagram for Scine::Sparrow::RealTimeSpectroscopy::IRCalculator:
Collaboration graph

Public Member Functions

void initialize (const Utils::ElementTypeCollection &elements)
 
void modifyPositions (const Utils::PositionCollection &positions)
 
Spectrum calculate (const Utils::PositionCollection &position, int structureIndex, std::ostream &outs)
 Calculates an IR spectrum from a set of positions and a gradient. Care must be taken in calling code that the data are thread safe!! More...
 
const Utils::Settings & settings () const
 
Utils::Settings & settings ()
 
void updateState (std::shared_ptr< Core::State > state)
 
bool gradientAllowsIRCalculation (const Utils::GradientCollection &gradient) const
 
std::unique_ptr
< Utils::AtomCollection > 		getOptimizedStructure () const
 

Member Function Documentation

Spectrum Scine::Sparrow::RealTimeSpectroscopy::IRCalculator::calculate ( const Utils::PositionCollection &  position,
int  structureIndex,
std::ostream &  outs 
)

Calculates an IR spectrum from a set of positions and a gradient. 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: