OEMMFFSheffieldOptions¶
Attention
This API is currently available in C++ and Python.
class OEMMFFSheffieldOptions : public OESystem::OEOptions
This class provides interface to setup options required for OEMMFFSheffield initialization.
- The OEMMFFSheffieldOptions class defines the following public methods:
Constructors¶
OEMMFFSheffieldOptions()
OEMMFFSheffieldOptions(const OEMMFFSheffieldOptions&)
Default and copy constructors.
operator=¶
OEMMFFSheffieldOptions &operator=(const OEMMFFSheffieldOptions &)
SetDielectric¶
bool SetDielectric(const double)
The Dielectric defines the solvent dielectric constant to be used for coulombic interactions with OEMMFF. Default: 1.0.
SetExponent¶
bool SetExponent(const double)
The Exponent defines the coulombic exponent term to be used for coulombic interactions with OEMMFF. Default: 1.0.
SetForceFieldType¶
bool SetForceFieldType(const unsigned int)
The ForceFieldType defines the variation of forcefield to be used. Options
are defined in the OEMMFFSheffieldFFType
namespace.
Default: OEMMFFSheffieldFFType_MMFF94Smod_NOESTAT
.