File MMParametrizer.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 Core

class MMParametrizer

#include <MMParametrizer.h>

The interface for all classes parametrizing a molecular mechanics model.

Public Functions

MMParametrizer()

Default constructor.

virtual ~MMParametrizer()

Default destructor.

virtual void parametrize(Utils::AtomCollection structure) = 0

This function generates the MM parameters for a given structure.

   Note, that the resulting parameters will be stored in a parameter file that
   is specified in the settings. The same is true for a connectivity file that is generated.

Parameters

• structure: The molecular system’s structure.

virtual Utils::Settings &settings() = 0

Accessor for the settings.

Return

Utils::Settings& The settings.

virtual const Utils::Settings &settings() const = 0

Constant accessor for the settings.

Return

const Utils::Settings& The settings.

virtual std::string name() const = 0

Getter for the name of the MM parametrizer.

Return

Returns the name of the MM parametrizer.

Public Static Attributes

constexpr const char *interface = "mm_parametrizer"