File DiatomicParameters.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace nddo

class DiatomicParameters

#include <DiatomicParameters.h>

Class for the storage of pairwise parameters in the PM6 method. (only those needed at runtime)

Subclassed by Scine::Sparrow::nddo::PM6DiatomicParameters

Public Functions

DiatomicParameters()

virtual ~DiatomicParameters()

bool isValid() const

void setFirstElement(Utils::ElementType e)

void setSecondElement(Utils::ElementType e)

Utils::ElementType firstElement() const

Utils::ElementType secondElement() const

Private Members

Utils::ElementType e1_ = {Utils::ElementType::none}

Utils::ElementType e2_ = {Utils::ElementType::none}