OEMMFFAmberOptions

Attention

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

class OEMMFFAmberOptions : public OESystem::OEOptions

Encapsulates the options that control the initialization of OEMMFFAmber.

Constructors

OEMMFFAmberOptions()
OEMMFFAmberOptions(const OEMMFFAmberOptions&)

Default and copy constructors.

OEMMFFAmberOptions &operator=(const OEMMFFAmberOptions&)

Assignment operator.

OEMMFFAmberOptions* CreateCopy() const

Returns a pointer to a copy of the options object.

unsigned GetAmberTerms() const

Gets the constant defining which Amber force field terms to include.

double GetIntermolecularVdWCutoff() const

Gets the cutoff distance (in Angstroms) used for intermolecular van der Waals interactions.

unsigned GetMMFFTerms() const

Gets the constant defining which MMFF force field terms to include.

bool GetUseExternalCharges() const

Gets the flag that controls whether partial charges already present on the molecule are used instead of MMFF-derived charges.

bool GetUseMMFF94s() const

Gets the flag that controls whether the MMFF94s variant of parameters is used.

bool SetAmberTerms(unsigned)

Sets the constant defining which Amber force field terms to include.

void SetIntermolecularVdWCutoff(double)

Sets the cutoff distance (in Angstroms) used for intermolecular van der Waals interactions.

bool SetMMFFTerms(unsigned)

Sets the constant defining which MMFF force field terms to include.

void SetUseExternalCharges(bool)

Sets the flag that controls whether partial charges already present on the molecule are used instead of MMFF-derived charges.

void SetUseMMFF94s(bool)

Sets the flag that controls whether the MMFF94s variant of parameters is used.