File AM1Settings.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

class AM1TypeSettings : public Settings

The Settings specific to all the AM1-type methods, i.e.

AM1, RM1, PM3. This class uses the curiously recurrent template pattern to have compile-time resolution of the parameters position and settings descriptions, which both are method-dependant. Having independent classes would lead to unwanted code duplication.

Subclassed by Scine::Sparrow::AM1Settings, Scine::Sparrow::PM3Settings, Scine::Sparrow::RM1Settings

Public Functions

AM1TypeSettings(std::string settingsDescription, std::string parameterFolderName)

Take the names from the derived class and use them.

class AM1Settings : public Scine::Sparrow::AM1TypeSettings

Public Functions

AM1Settings()

Public Static Attributes

constexpr const char *settingsDescription = "AM1Settings"

constexpr const char *parameterFolderName = "Am1"

class RM1Settings : public Scine::Sparrow::AM1TypeSettings

Public Functions

RM1Settings()

Public Static Attributes

constexpr const char *settingsDescription = "RM1Settings"

constexpr const char *parameterFolderName = "Rm1"

class PM3Settings : public Scine::Sparrow::AM1TypeSettings

Public Functions

PM3Settings()

Public Static Attributes

constexpr const char *settingsDescription = "PM3Settings"

constexpr const char *parameterFolderName = "Pm3"