File ElementPairParameters.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 ElementPairParameters
#include <ElementPairParameters.h>

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

Public Types

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

Public Functions

void clear()

Delete all parameters.

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

Private Members

PPContainer parameters_