OESzybkiOptions¶
class OESzybkiOptions : public OESystem::OEOptions
This class represents options to setup a OESzybki calculation.
Constructors¶
OESzybkiOptions()
OESzybkiOptions(const OESzybkiOptions &)
Default and copy constructors.
operator=¶
OESzybkiOptions &operator=(const OESzybkiOptions &)
GetGeneralOptions¶
OESzybkiGeneralOptions& GetGeneralOptions()
const OESzybkiGeneralOptions& GetGeneralOptions() const
Returns a reference to the OESzybkiGeneralOptions
instance as currently set. These options are used in defining general
environment for all szybki calculations.
GetOptOptions¶
OESzybkiOptOptions& GetOptOptions()
const OESzybkiOptOptions& GetOptOptions() const
Returns a reference to the OESzybkiOptOptions
instance as currently set. These are options related to
optimization in OESzybki.
GetProteinOptions¶
OESzybkiProteinOptions& GetProteinOptions()
const OESzybkiProteinOptions& GetProteinOptions() const
Returns a reference to the OESzybkiProteinOptions
instance as currently set. These are options related to
proteins in OESzybki.
GetRunType¶
unsigned int GetRunType() const
Returns Szybki run type declared in the OESzybkiOptions
object.
GetSolventOptions¶
OESzybkiSolventOptions& GetSolventOptions()
const OESzybkiSolventOptions& GetSolventOptions() const
Returns a reference to the OESzybkiSolventOptions
instance as currently set. These are options related to
solvents in OESzybki.
SetGeneralOptions¶
void SetGeneralOptions(const OESzybkiGeneralOptions&)
Sets the general szybki options by passing in an OESzybkiGeneralOptions
instance. These options are used in defining general environment for all szybki calculations.
SetOptOptions¶
void SetOptOptions(const OESzybkiOptOptions&)
Sets the optimization options by passing in OESzybkiOptOptions
instance. These are options related to optimization in OESzybki.
SetProteinOptions¶
void SetProteinOptions(const OESzybkiProteinOptions&)
Sets the protein options by passing in OESzybkiProteinOptions
instance. These are options related to
proteins in OESzybki.
SetRunType¶
bool SetRunType(unsigned int run_type)
Sets requested run type
. Returns true
if run was successfully set. Possible input
choices are given in the namespace OERunType
.
Warning: Setting run_type
with OERunType_SolidBodyOpt
implies
optimization of a ligand inside rigid protein receptor. An attempt of solid-body
optimization inside flexible protein receptor
(see method OESzybkiProteinOptions.SetProteinFlexibilityType
) will result in a message:
Fatal: Solid-body optimization allowed only for ligand in fixed protein
.
SetSolventOptions¶
void SetSolventOptions(const OESzybkiSolventOptions&)
Sets the solvent options by passing in OESzybkiSolventOptions
instance. These are options related to
solvents in OESzybki.