8 #ifndef CORE_MMPARAMETRIZER_H
9 #define CORE_MMPARAMETRIZER_H
28 static constexpr
const char*
interface = "mm_parametrizer";
43 virtual void parametrize(Utils::AtomCollection structure) = 0;
48 virtual Utils::Settings&
settings() = 0;
53 virtual const Utils::Settings&
settings()
const = 0;
58 virtual std::string
name()
const = 0;
64 #endif // CORE_MMPARAMETRIZER_H
Base class for objects with a Log member.
Definition: ObjectWithLog.h:25
virtual std::string name() const =0
Getter for the name of the MM parametrizer.
virtual void parametrize(Utils::AtomCollection structure)=0
This function generates the MM parameters for a given structure.
The interface for all classes parametrizing a molecular mechanics model.
Definition: MMParametrizer.h:26
MMParametrizer()=default
Default constructor.
virtual ~MMParametrizer()=default
Default destructor.
virtual Utils::Settings & settings()=0
Accessor for the settings.