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OEMMFFIEFFOptions

Attention

This API is currently available in C++ and Python.

class OEMMFFIEFFOptions

This class orovides interface to setup options required for OEMMFFIEFF initialization.

The OEMMFFIEFFOptions class defines the following public methods:

Constructors

OEMMFFIEFFOptions()
OEMMFFIEFFOptions(const OEMMFFIEFFOptions&)

Default and copy constructors.

operator=

OEMMFFIEFFOptions &operator=(const OEMMFFIEFFOptions&)

GetIEFFTerms

unsigned int GetIEFFTerms() const

Gets the constant defining what terms of the IEFF force field to be used.

GetMMFFTerms

unsigned int GetMMFFTerms() const

Gets the constant defining what terms of the MMFF force field to be used.

GetUseMMFF94s

bool GetUseMMFF94s() const

Gets flag that defines if MMFF94s variation of parameters should be used.

SetIEFFTerms

void SetIEFFTerms(const unsigned int)

Sets the constant defining what terms of the IEFF force field to be used.

SetMMFFTerms

void SetMMFFTerms(const unsigned int)

Sets the constant defining what terms of the MMFF force field to be used.

SetUseMMFF94s

void SetUseMMFF94s(const bool)

Sets flag that defines if MMFF94s variation of parameters should be used.