Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::ElementPairParameters Class Reference

#include <ElementPairParameters.h>

Collaboration diagram for Scine::Sparrow::nddo::ElementPairParameters:
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Public Types

using PM6DiatomicParametersPtr = std::unique_ptr< PM6DiatomicParameters >
 
using ParameterContainer = std::array< PM6DiatomicParametersPtr, 110 >
 
using PPContainer = std::array< ParameterContainer, 110 >
 

Public Member Functions

void clear ()
 
bool isSet (Utils::ElementType e1, Utils::ElementType e2) const
 
void set (Utils::ElementType e1, Utils::ElementType e2, std::unique_ptr< PM6DiatomicParameters > &&parameters)
 
const PM6DiatomicParameters & get (Utils::ElementType e1, Utils::ElementType e2) const
 

Detailed Description

This class holds the all the pointers to the parameters for element pairs.

Member Function Documentation

void Scine::Sparrow::nddo::ElementPairParameters::clear ( )
inline

Delete all parameters.

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