void register_Replicas_class(){
{ //::SireMove::Replicas
typedef bp::class_< SireMove::Replicas, bp::bases< SireMove::SupraSystem, SireBase::Property > > Replicas_exposer_t;
Replicas_exposer_t Replicas_exposer = Replicas_exposer_t( "Replicas", bp::init< >() );
bp::scope Replicas_scope( Replicas_exposer );
Replicas_exposer.def( bp::init< int >(( bp::arg("n") )) );
Replicas_exposer.def( bp::init< SireSystem::System const &, bp::optional< int > >(( bp::arg("system"), bp::arg("n")=(int)(1) )) );
Replicas_exposer.def( bp::init< QVector< SireSystem::System > const & >(( bp::arg("systems") )) );
Replicas_exposer.def( bp::init< SireMove::SupraSubSystem const &, bp::optional< int > >(( bp::arg("subsystem"), bp::arg("n")=(int)(1) )) );
Replicas_exposer.def( bp::init< SireMove::SupraSystem const & >(( bp::arg("suprasystem") )) );
Replicas_exposer.def( bp::init< SireMove::Replicas const & >(( bp::arg("other") )) );
{ //::SireMove::Replicas::at
typedef ::SireMove::Replica const & ( ::SireMove::Replicas::*at_function_type )( int ) const;
at_function_type at_function_value( &::SireMove::Replicas::at );
Replicas_exposer.def(
"at"
, at_function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMove::Replicas::collectSupraStats
typedef void ( ::SireMove::Replicas::*collectSupraStats_function_type )( ) ;
collectSupraStats_function_type collectSupraStats_function_value( &::SireMove::Replicas::collectSupraStats );
Replicas_exposer.def(
"collectSupraStats"
, collectSupraStats_function_value );
}
{ //::SireMove::Replicas::lambdaTrajectory
typedef ::QVector< double > ( ::SireMove::Replicas::*lambdaTrajectory_function_type )( ) const;
lambdaTrajectory_function_type lambdaTrajectory_function_value( &::SireMove::Replicas::lambdaTrajectory );
Replicas_exposer.def(
"lambdaTrajectory"
, lambdaTrajectory_function_value );
}
{ //::SireMove::Replicas::lambdaTrajectoryHistory
typedef ::QList< QVector< double > > ( ::SireMove::Replicas::*lambdaTrajectoryHistory_function_type )( ) const;
lambdaTrajectoryHistory_function_type lambdaTrajectoryHistory_function_value( &::SireMove::Replicas::lambdaTrajectoryHistory );
Replicas_exposer.def(
"lambdaTrajectoryHistory"
, lambdaTrajectoryHistory_function_value );
}
{ //::SireMove::Replicas::nReplicas
typedef int ( ::SireMove::Replicas::*nReplicas_function_type )( ) const;
nReplicas_function_type nReplicas_function_value( &::SireMove::Replicas::nReplicas );
Replicas_exposer.def(
"nReplicas"
, nReplicas_function_value );
}
Replicas_exposer.def( bp::self != bp::self );
{ //::SireMove::Replicas::operator=
typedef ::SireMove::Replicas & ( ::SireMove::Replicas::*assign_function_type )( ::SireMove::Replicas const & ) ;
assign_function_type assign_function_value( &::SireMove::Replicas::operator= );
Replicas_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
Replicas_exposer.def( bp::self == bp::self );
{ //::SireMove::Replicas::operator[]
typedef ::SireMove::Replica const & ( ::SireMove::Replicas::*__getitem___function_type )( int ) const;
__getitem___function_type __getitem___function_value( &::SireMove::Replicas::operator[] );
Replicas_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMove::Replicas::replicaIDs
typedef ::QVector< unsigned int > const & ( ::SireMove::Replicas::*replicaIDs_function_type )( ) const;
replicaIDs_function_type replicaIDs_function_value( &::SireMove::Replicas::replicaIDs );
Replicas_exposer.def(
"replicaIDs"
, replicaIDs_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMove::Replicas::resetReplicaIDs
typedef void ( ::SireMove::Replicas::*resetReplicaIDs_function_type )( ) ;
resetReplicaIDs_function_type resetReplicaIDs_function_value( &::SireMove::Replicas::resetReplicaIDs );
Replicas_exposer.def(
"resetReplicaIDs"
, resetReplicaIDs_function_value );
}
{ //::SireMove::Replicas::setChemicalPotential
typedef void ( ::SireMove::Replicas::*setChemicalPotential_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
setChemicalPotential_function_type setChemicalPotential_function_value( &::SireMove::Replicas::setChemicalPotential );
Replicas_exposer.def(
"setChemicalPotential"
, setChemicalPotential_function_value
, ( bp::arg("chemical_potential") ) );
}
{ //::SireMove::Replicas::setChemicalPotential
typedef void ( ::SireMove::Replicas::*setChemicalPotential_function_type )( int,::SireUnits::Dimension::MolarEnergy const & ) ;
setChemicalPotential_function_type setChemicalPotential_function_value( &::SireMove::Replicas::setChemicalPotential );
Replicas_exposer.def(
"setChemicalPotential"
, setChemicalPotential_function_value
, ( bp::arg("i"), bp::arg("chemical_potential") ) );
}
{ //::SireMove::Replicas::setEnergyComponent
typedef void ( ::SireMove::Replicas::*setEnergyComponent_function_type )( ::SireCAS::Symbol const & ) ;
setEnergyComponent_function_type setEnergyComponent_function_value( &::SireMove::Replicas::setEnergyComponent );
Replicas_exposer.def(
"setEnergyComponent"
, setEnergyComponent_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireMove::Replicas::setEnergyComponent
typedef void ( ::SireMove::Replicas::*setEnergyComponent_function_type )( int,::SireCAS::Symbol const & ) ;
setEnergyComponent_function_type setEnergyComponent_function_value( &::SireMove::Replicas::setEnergyComponent );
Replicas_exposer.def(
"setEnergyComponent"
, setEnergyComponent_function_value
, ( bp::arg("i"), bp::arg("symbol") ) );
}
{ //::SireMove::Replicas::setFugacity
typedef void ( ::SireMove::Replicas::*setFugacity_function_type )( ::SireUnits::Dimension::Pressure const & ) ;
setFugacity_function_type setFugacity_function_value( &::SireMove::Replicas::setFugacity );
Replicas_exposer.def(
"setFugacity"
, setFugacity_function_value
, ( bp::arg("fugacity") ) );
}
{ //::SireMove::Replicas::setFugacity
typedef void ( ::SireMove::Replicas::*setFugacity_function_type )( int,::SireUnits::Dimension::Pressure const & ) ;
setFugacity_function_type setFugacity_function_value( &::SireMove::Replicas::setFugacity );
Replicas_exposer.def(
"setFugacity"
, setFugacity_function_value
, ( bp::arg("i"), bp::arg("fugacity") ) );
}
{ //::SireMove::Replicas::setGenerator
typedef void ( ::SireMove::Replicas::*setGenerator_function_type )( ::SireMaths::RanGenerator const & ) ;
setGenerator_function_type setGenerator_function_value( &::SireMove::Replicas::setGenerator );
Replicas_exposer.def(
"setGenerator"
, setGenerator_function_value
, ( bp::arg("rangenerator") ) );
}
{ //::SireMove::Replicas::setGenerator
typedef void ( ::SireMove::Replicas::*setGenerator_function_type )( int,::SireMaths::RanGenerator const & ) ;
setGenerator_function_type setGenerator_function_value( &::SireMove::Replicas::setGenerator );
Replicas_exposer.def(
"setGenerator"
, setGenerator_function_value
, ( bp::arg("i"), bp::arg("rangenerator") ) );
}
{ //::SireMove::Replicas::setLambdaComponent
typedef void ( ::SireMove::Replicas::*setLambdaComponent_function_type )( ::SireCAS::Symbol const & ) ;
setLambdaComponent_function_type setLambdaComponent_function_value( &::SireMove::Replicas::setLambdaComponent );
Replicas_exposer.def(
"setLambdaComponent"
, setLambdaComponent_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireMove::Replicas::setLambdaComponent
typedef void ( ::SireMove::Replicas::*setLambdaComponent_function_type )( int,::SireCAS::Symbol const & ) ;
setLambdaComponent_function_type setLambdaComponent_function_value( &::SireMove::Replicas::setLambdaComponent );
Replicas_exposer.def(
"setLambdaComponent"
, setLambdaComponent_function_value
, ( bp::arg("i"), bp::arg("symbol") ) );
}
{ //::SireMove::Replicas::setLambdaValue
typedef void ( ::SireMove::Replicas::*setLambdaValue_function_type )( double ) ;
setLambdaValue_function_type setLambdaValue_function_value( &::SireMove::Replicas::setLambdaValue );
Replicas_exposer.def(
"setLambdaValue"
, setLambdaValue_function_value
, ( bp::arg("value") ) );
}
{ //::SireMove::Replicas::setLambdaValue
typedef void ( ::SireMove::Replicas::*setLambdaValue_function_type )( int,double ) ;
setLambdaValue_function_type setLambdaValue_function_value( &::SireMove::Replicas::setLambdaValue );
Replicas_exposer.def(
"setLambdaValue"
, setLambdaValue_function_value
, ( bp::arg("i"), bp::arg("value") ) );
}
{ //::SireMove::Replicas::setPressure
typedef void ( ::SireMove::Replicas::*setPressure_function_type )( ::SireUnits::Dimension::Pressure const & ) ;
setPressure_function_type setPressure_function_value( &::SireMove::Replicas::setPressure );
Replicas_exposer.def(
"setPressure"
, setPressure_function_value
, ( bp::arg("pressure") ) );
}
{ //::SireMove::Replicas::setPressure
typedef void ( ::SireMove::Replicas::*setPressure_function_type )( int,::SireUnits::Dimension::Pressure const & ) ;
setPressure_function_type setPressure_function_value( &::SireMove::Replicas::setPressure );
Replicas_exposer.def(
"setPressure"
, setPressure_function_value
, ( bp::arg("i"), bp::arg("pressure") ) );
}
{ //::SireMove::Replicas::setReplica
typedef void ( ::SireMove::Replicas::*setReplica_function_type )( ::SireMove::Replica const & ) ;
setReplica_function_type setReplica_function_value( &::SireMove::Replicas::setReplica );
Replicas_exposer.def(
"setReplica"
, setReplica_function_value
, ( bp::arg("replica") ) );
}
{ //::SireMove::Replicas::setReplica
typedef void ( ::SireMove::Replicas::*setReplica_function_type )( int,::SireMove::Replica const & ) ;
setReplica_function_type setReplica_function_value( &::SireMove::Replicas::setReplica );
Replicas_exposer.def(
"setReplica"
, setReplica_function_value
, ( bp::arg("i"), bp::arg("replica") ) );
}
{ //::SireMove::Replicas::setReplicas
typedef void ( ::SireMove::Replicas::*setReplicas_function_type )( ::SireMove::Replicas const & ) ;
setReplicas_function_type setReplicas_function_value( &::SireMove::Replicas::setReplicas );
Replicas_exposer.def(
"setReplicas"
, setReplicas_function_value
, ( bp::arg("replicas") ) );
}
{ //::SireMove::Replicas::setSpaceProperty
typedef void ( ::SireMove::Replicas::*setSpaceProperty_function_type )( ::SireBase::PropertyName const & ) ;
setSpaceProperty_function_type setSpaceProperty_function_value( &::SireMove::Replicas::setSpaceProperty );
Replicas_exposer.def(
"setSpaceProperty"
, setSpaceProperty_function_value
, ( bp::arg("spaceproperty") ) );
}
{ //::SireMove::Replicas::setSpaceProperty
typedef void ( ::SireMove::Replicas::*setSpaceProperty_function_type )( int,::SireBase::PropertyName const & ) ;
setSpaceProperty_function_type setSpaceProperty_function_value( &::SireMove::Replicas::setSpaceProperty );
Replicas_exposer.def(
"setSpaceProperty"
, setSpaceProperty_function_value
, ( bp::arg("i"), bp::arg("spaceproperty") ) );
}
{ //::SireMove::Replicas::setSubSystem
typedef void ( ::SireMove::Replicas::*setSubSystem_function_type )( ::SireSystem::System const & ) ;
setSubSystem_function_type setSubSystem_function_value( &::SireMove::Replicas::setSubSystem );
Replicas_exposer.def(
"setSubSystem"
, setSubSystem_function_value
, ( bp::arg("system") ) );
}
{ //::SireMove::Replicas::setSubSystem
typedef void ( ::SireMove::Replicas::*setSubSystem_function_type )( ::SireMove::SupraSubSystem const & ) ;
setSubSystem_function_type setSubSystem_function_value( &::SireMove::Replicas::setSubSystem );
Replicas_exposer.def(
"setSubSystem"
, setSubSystem_function_value
, ( bp::arg("subsystem") ) );
}
{ //::SireMove::Replicas::setSubSystem
typedef void ( ::SireMove::Replicas::*setSubSystem_function_type )( int,::SireSystem::System const & ) ;
setSubSystem_function_type setSubSystem_function_value( &::SireMove::Replicas::setSubSystem );
Replicas_exposer.def(
"setSubSystem"
, setSubSystem_function_value
, ( bp::arg("i"), bp::arg("system") ) );
}
{ //::SireMove::Replicas::setSubSystem
typedef void ( ::SireMove::Replicas::*setSubSystem_function_type )( int,::SireMove::SupraSubSystem const & ) ;
setSubSystem_function_type setSubSystem_function_value( &::SireMove::Replicas::setSubSystem );
Replicas_exposer.def(
"setSubSystem"
, setSubSystem_function_value
, ( bp::arg("i"), bp::arg("subsystem") ) );
}
{ //::SireMove::Replicas::setTemperature
typedef void ( ::SireMove::Replicas::*setTemperature_function_type )( ::SireUnits::Dimension::Temperature const & ) ;
setTemperature_function_type setTemperature_function_value( &::SireMove::Replicas::setTemperature );
Replicas_exposer.def(
"setTemperature"
, setTemperature_function_value
, ( bp::arg("temperature") ) );
}
{ //::SireMove::Replicas::setTemperature
typedef void ( ::SireMove::Replicas::*setTemperature_function_type )( int,::SireUnits::Dimension::Temperature const & ) ;
setTemperature_function_type setTemperature_function_value( &::SireMove::Replicas::setTemperature );
Replicas_exposer.def(
"setTemperature"
, setTemperature_function_value
, ( bp::arg("i"), bp::arg("temperature") ) );
}
{ //::SireMove::Replicas::swapMolecules
typedef void ( ::SireMove::Replicas::*swapMolecules_function_type )( int,int ) ;
swapMolecules_function_type swapMolecules_function_value( &::SireMove::Replicas::swapMolecules );
Replicas_exposer.def(
"swapMolecules"
, swapMolecules_function_value
, ( bp::arg("i"), bp::arg("j") ) );
}
{ //::SireMove::Replicas::swapSystems
typedef void ( ::SireMove::Replicas::*swapSystems_function_type )( int,int,bool ) ;
swapSystems_function_type swapSystems_function_value( &::SireMove::Replicas::swapSystems );
Replicas_exposer.def(
"swapSystems"
, swapSystems_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("swap_monitors")=(bool)(true) ) );
}
{ //::SireMove::Replicas::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMove::Replicas::typeName );
Replicas_exposer.def(
"typeName"
, typeName_function_value );
}
Replicas_exposer.staticmethod( "typeName" );
Replicas_exposer.def( "__copy__", &__copy__);
Replicas_exposer.def( "__deepcopy__", &__copy__);
Replicas_exposer.def( "clone", &__copy__);
Replicas_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMove::Replicas >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Replicas_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMove::Replicas >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Replicas_exposer.def( "__str__", &__str__< ::SireMove::Replicas > );
Replicas_exposer.def( "__repr__", &__str__< ::SireMove::Replicas > );
Replicas_exposer.def( "__len__", &__len_size< ::SireMove::Replicas > );
}
}
void register_OpenMMMDIntegrator_class(){
{ //::SireMove::OpenMMMDIntegrator
typedef bp::class_< SireMove::OpenMMMDIntegrator, bp::bases< SireMove::Integrator, SireBase::Property > > OpenMMMDIntegrator_exposer_t;
OpenMMMDIntegrator_exposer_t OpenMMMDIntegrator_exposer = OpenMMMDIntegrator_exposer_t( "OpenMMMDIntegrator", bp::init< bp::optional< bool > >(( bp::arg("frequent_save_velocities")=(bool)(false) )) );
bp::scope OpenMMMDIntegrator_scope( OpenMMMDIntegrator_exposer );
OpenMMMDIntegrator_exposer.def( bp::init< SireMol::MoleculeGroup const &, bp::optional< bool > >(( bp::arg("molecule_group"), bp::arg("frequent_save_velocities")=(bool)(false) )) );
OpenMMMDIntegrator_exposer.def( bp::init< SireMove::OpenMMMDIntegrator const & >(( bp::arg("other") )) );
{ //::SireMove::OpenMMMDIntegrator::createWorkspace
typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::OpenMMMDIntegrator::*createWorkspace_function_type )( ::SireBase::PropertyMap const & ) const;
createWorkspace_function_type createWorkspace_function_value( &::SireMove::OpenMMMDIntegrator::createWorkspace );
OpenMMMDIntegrator_exposer.def(
"createWorkspace"
, createWorkspace_function_value
, ( bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMove::OpenMMMDIntegrator::createWorkspace
typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::OpenMMMDIntegrator::*createWorkspace_function_type )( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) const;
createWorkspace_function_type createWorkspace_function_value( &::SireMove::OpenMMMDIntegrator::createWorkspace );
OpenMMMDIntegrator_exposer.def(
"createWorkspace"
, createWorkspace_function_value
, ( bp::arg("molgroup"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMove::OpenMMMDIntegrator::ensemble
typedef ::SireMove::Ensemble ( ::SireMove::OpenMMMDIntegrator::*ensemble_function_type )( ) const;
ensemble_function_type ensemble_function_value( &::SireMove::OpenMMMDIntegrator::ensemble );
OpenMMMDIntegrator_exposer.def(
"ensemble"
, ensemble_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getAndersen
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getAndersen_function_type )( ) ;
getAndersen_function_type getAndersen_function_value( &::SireMove::OpenMMMDIntegrator::getAndersen );
OpenMMMDIntegrator_exposer.def(
"getAndersen"
, getAndersen_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getAndersen_frequency
typedef double ( ::SireMove::OpenMMMDIntegrator::*getAndersen_frequency_function_type )( ) ;
getAndersen_frequency_function_type getAndersen_frequency_function_value( &::SireMove::OpenMMMDIntegrator::getAndersen_frequency );
OpenMMMDIntegrator_exposer.def(
"getAndersen_frequency"
, getAndersen_frequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getBufferFrequency
typedef int ( ::SireMove::OpenMMMDIntegrator::*getBufferFrequency_function_type )( ) ;
getBufferFrequency_function_type getBufferFrequency_function_value( &::SireMove::OpenMMMDIntegrator::getBufferFrequency );
OpenMMMDIntegrator_exposer.def(
"getBufferFrequency"
, getBufferFrequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getCMMremoval_frequency
typedef int ( ::SireMove::OpenMMMDIntegrator::*getCMMremoval_frequency_function_type )( ) ;
getCMMremoval_frequency_function_type getCMMremoval_frequency_function_value( &::SireMove::OpenMMMDIntegrator::getCMMremoval_frequency );
OpenMMMDIntegrator_exposer.def(
"getCMMremoval_frequency"
, getCMMremoval_frequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getConstraintType
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getConstraintType_function_type )( ) ;
getConstraintType_function_type getConstraintType_function_value( &::SireMove::OpenMMMDIntegrator::getConstraintType );
OpenMMMDIntegrator_exposer.def(
"getConstraintType"
, getConstraintType_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getCutoffType
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getCutoffType_function_type )( ) ;
getCutoffType_function_type getCutoffType_function_value( &::SireMove::OpenMMMDIntegrator::getCutoffType );
OpenMMMDIntegrator_exposer.def(
"getCutoffType"
, getCutoffType_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getCutoff_distance
typedef ::SireUnits::Dimension::Length ( ::SireMove::OpenMMMDIntegrator::*getCutoff_distance_function_type )( ) ;
getCutoff_distance_function_type getCutoff_distance_function_value( &::SireMove::OpenMMMDIntegrator::getCutoff_distance );
OpenMMMDIntegrator_exposer.def(
"getCutoff_distance"
, getCutoff_distance_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getDeviceIndex
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getDeviceIndex_function_type )( ) ;
getDeviceIndex_function_type getDeviceIndex_function_value( &::SireMove::OpenMMMDIntegrator::getDeviceIndex );
OpenMMMDIntegrator_exposer.def(
"getDeviceIndex"
, getDeviceIndex_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getEquilib_iterations
typedef int ( ::SireMove::OpenMMMDIntegrator::*getEquilib_iterations_function_type )( ) ;
getEquilib_iterations_function_type getEquilib_iterations_function_value( &::SireMove::OpenMMMDIntegrator::getEquilib_iterations );
OpenMMMDIntegrator_exposer.def(
"getEquilib_iterations"
, getEquilib_iterations_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getEquilib_time_step
typedef ::SireUnits::Dimension::Time ( ::SireMove::OpenMMMDIntegrator::*getEquilib_time_step_function_type )( ) ;
getEquilib_time_step_function_type getEquilib_time_step_function_value( &::SireMove::OpenMMMDIntegrator::getEquilib_time_step );
OpenMMMDIntegrator_exposer.def(
"getEquilib_time_step"
, getEquilib_time_step_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getField_dielectric
typedef double ( ::SireMove::OpenMMMDIntegrator::*getField_dielectric_function_type )( ) ;
getField_dielectric_function_type getField_dielectric_function_value( &::SireMove::OpenMMMDIntegrator::getField_dielectric );
OpenMMMDIntegrator_exposer.def(
"getField_dielectric"
, getField_dielectric_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getFriction
typedef ::SireUnits::Dimension::Time ( ::SireMove::OpenMMMDIntegrator::*getFriction_function_type )( ) ;
getFriction_function_type getFriction_function_value( &::SireMove::OpenMMMDIntegrator::getFriction );
OpenMMMDIntegrator_exposer.def(
"getFriction"
, getFriction_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getIntegration_tollerance
typedef double ( ::SireMove::OpenMMMDIntegrator::*getIntegration_tollerance_function_type )( ) ;
getIntegration_tollerance_function_type getIntegration_tollerance_function_value( &::SireMove::OpenMMMDIntegrator::getIntegration_tollerance );
OpenMMMDIntegrator_exposer.def(
"getIntegration_tollerance"
, getIntegration_tollerance_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getIntegrator
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getIntegrator_function_type )( ) ;
getIntegrator_function_type getIntegrator_function_value( &::SireMove::OpenMMMDIntegrator::getIntegrator );
OpenMMMDIntegrator_exposer.def(
"getIntegrator"
, getIntegrator_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getLJDispersion
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getLJDispersion_function_type )( ) ;
getLJDispersion_function_type getLJDispersion_function_value( &::SireMove::OpenMMMDIntegrator::getLJDispersion );
OpenMMMDIntegrator_exposer.def(
"getLJDispersion"
, getLJDispersion_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMCBarostat
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getMCBarostat_function_type )( ) ;
getMCBarostat_function_type getMCBarostat_function_value( &::SireMove::OpenMMMDIntegrator::getMCBarostat );
OpenMMMDIntegrator_exposer.def(
"getMCBarostat"
, getMCBarostat_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMCBarostat_frequency
typedef int ( ::SireMove::OpenMMMDIntegrator::*getMCBarostat_frequency_function_type )( ) ;
getMCBarostat_frequency_function_type getMCBarostat_frequency_function_value( &::SireMove::OpenMMMDIntegrator::getMCBarostat_frequency );
OpenMMMDIntegrator_exposer.def(
"getMCBarostat_frequency"
, getMCBarostat_frequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMinimizeIterations
typedef int ( ::SireMove::OpenMMMDIntegrator::*getMinimizeIterations_function_type )( ) ;
getMinimizeIterations_function_type getMinimizeIterations_function_value( &::SireMove::OpenMMMDIntegrator::getMinimizeIterations );
OpenMMMDIntegrator_exposer.def(
"getMinimizeIterations"
, getMinimizeIterations_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMinimizeTol
typedef double ( ::SireMove::OpenMMMDIntegrator::*getMinimizeTol_function_type )( ) ;
getMinimizeTol_function_type getMinimizeTol_function_value( &::SireMove::OpenMMMDIntegrator::getMinimizeTol );
OpenMMMDIntegrator_exposer.def(
"getMinimizeTol"
, getMinimizeTol_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getPlatform
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getPlatform_function_type )( ) ;
getPlatform_function_type getPlatform_function_value( &::SireMove::OpenMMMDIntegrator::getPlatform );
OpenMMMDIntegrator_exposer.def(
"getPlatform"
, getPlatform_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getPotentialEnergy
typedef ::SireUnits::Dimension::MolarEnergy ( ::SireMove::OpenMMMDIntegrator::*getPotentialEnergy_function_type )( ::SireSystem::System const & ) ;
getPotentialEnergy_function_type getPotentialEnergy_function_value( &::SireMove::OpenMMMDIntegrator::getPotentialEnergy );
OpenMMMDIntegrator_exposer.def(
"getPotentialEnergy"
, getPotentialEnergy_function_value
, ( bp::arg("system") ) );
}
{ //::SireMove::OpenMMMDIntegrator::getPrecision
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getPrecision_function_type )( ) ;
getPrecision_function_type getPrecision_function_value( &::SireMove::OpenMMMDIntegrator::getPrecision );
OpenMMMDIntegrator_exposer.def(
"getPrecision"
, getPrecision_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getPressure
typedef ::SireUnits::Dimension::Pressure ( ::SireMove::OpenMMMDIntegrator::*getPressure_function_type )( ) ;
getPressure_function_type getPressure_function_value( &::SireMove::OpenMMMDIntegrator::getPressure );
OpenMMMDIntegrator_exposer.def(
"getPressure"
, getPressure_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getRestraint
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getRestraint_function_type )( ) ;
getRestraint_function_type getRestraint_function_value( &::SireMove::OpenMMMDIntegrator::getRestraint );
OpenMMMDIntegrator_exposer.def(
"getRestraint"
, getRestraint_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getTemperature
typedef ::SireUnits::Dimension::Temperature ( ::SireMove::OpenMMMDIntegrator::*getTemperature_function_type )( ) ;
getTemperature_function_type getTemperature_function_value( &::SireMove::OpenMMMDIntegrator::getTemperature );
OpenMMMDIntegrator_exposer.def(
"getTemperature"
, getTemperature_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getTimetoSkip
typedef ::SireUnits::Dimension::Time ( ::SireMove::OpenMMMDIntegrator::*getTimetoSkip_function_type )( ) ;
getTimetoSkip_function_type getTimetoSkip_function_value( &::SireMove::OpenMMMDIntegrator::getTimetoSkip );
OpenMMMDIntegrator_exposer.def(
"getTimetoSkip"
, getTimetoSkip_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getTollerandeEwaldPME
typedef double ( ::SireMove::OpenMMMDIntegrator::*getTollerandeEwaldPME_function_type )( ) ;
getTollerandeEwaldPME_function_type getTollerandeEwaldPME_function_value( &::SireMove::OpenMMMDIntegrator::getTollerandeEwaldPME );
OpenMMMDIntegrator_exposer.def(
"getTollerandeEwaldPME"
, getTollerandeEwaldPME_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::initialise
typedef void ( ::SireMove::OpenMMMDIntegrator::*initialise_function_type )( ) ;
initialise_function_type initialise_function_value( &::SireMove::OpenMMMDIntegrator::initialise );
OpenMMMDIntegrator_exposer.def(
"initialise"
, initialise_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::integrate
typedef void ( ::SireMove::OpenMMMDIntegrator::*integrate_function_type )( ::SireMove::IntegratorWorkspace &,::SireCAS::Symbol const &,::SireUnits::Dimension::Time,int,bool ) ;
integrate_function_type integrate_function_value( &::SireMove::OpenMMMDIntegrator::integrate );
OpenMMMDIntegrator_exposer.def(
"integrate"
, integrate_function_value
, ( bp::arg("workspace"), bp::arg("nrg_component"), bp::arg("timestep"), bp::arg("nmoves"), bp::arg("record_stats") ) );
}
{ //::SireMove::OpenMMMDIntegrator::isTimeReversible
typedef bool ( ::SireMove::OpenMMMDIntegrator::*isTimeReversible_function_type )( ) const;
isTimeReversible_function_type isTimeReversible_function_value( &::SireMove::OpenMMMDIntegrator::isTimeReversible );
OpenMMMDIntegrator_exposer.def(
"isTimeReversible"
, isTimeReversible_function_value );
}
OpenMMMDIntegrator_exposer.def( bp::self != bp::self );
{ //::SireMove::OpenMMMDIntegrator::operator=
typedef ::SireMove::OpenMMMDIntegrator & ( ::SireMove::OpenMMMDIntegrator::*assign_function_type )( ::SireMove::OpenMMMDIntegrator const & ) ;
assign_function_type assign_function_value( &::SireMove::OpenMMMDIntegrator::operator= );
OpenMMMDIntegrator_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
OpenMMMDIntegrator_exposer.def( bp::self == bp::self );
{ //::SireMove::OpenMMMDIntegrator::setAndersen
typedef void ( ::SireMove::OpenMMMDIntegrator::*setAndersen_function_type )( bool ) ;
setAndersen_function_type setAndersen_function_value( &::SireMove::OpenMMMDIntegrator::setAndersen );
OpenMMMDIntegrator_exposer.def(
"setAndersen"
, setAndersen_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setAndersen_frequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setAndersen_frequency_function_type )( double ) ;
setAndersen_frequency_function_type setAndersen_frequency_function_value( &::SireMove::OpenMMMDIntegrator::setAndersen_frequency );
OpenMMMDIntegrator_exposer.def(
"setAndersen_frequency"
, setAndersen_frequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setBufferFrequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setBufferFrequency_function_type )( int ) ;
setBufferFrequency_function_type setBufferFrequency_function_value( &::SireMove::OpenMMMDIntegrator::setBufferFrequency );
OpenMMMDIntegrator_exposer.def(
"setBufferFrequency"
, setBufferFrequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setCMMremoval_frequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setCMMremoval_frequency_function_type )( int ) ;
setCMMremoval_frequency_function_type setCMMremoval_frequency_function_value( &::SireMove::OpenMMMDIntegrator::setCMMremoval_frequency );
OpenMMMDIntegrator_exposer.def(
"setCMMremoval_frequency"
, setCMMremoval_frequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setConstraintType
typedef void ( ::SireMove::OpenMMMDIntegrator::*setConstraintType_function_type )( ::QString ) ;
setConstraintType_function_type setConstraintType_function_value( &::SireMove::OpenMMMDIntegrator::setConstraintType );
OpenMMMDIntegrator_exposer.def(
"setConstraintType"
, setConstraintType_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setCutoffType
typedef void ( ::SireMove::OpenMMMDIntegrator::*setCutoffType_function_type )( ::QString ) ;
setCutoffType_function_type setCutoffType_function_value( &::SireMove::OpenMMMDIntegrator::setCutoffType );
OpenMMMDIntegrator_exposer.def(
"setCutoffType"
, setCutoffType_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setCutoff_distance
typedef void ( ::SireMove::OpenMMMDIntegrator::*setCutoff_distance_function_type )( ::SireUnits::Dimension::Length ) ;
setCutoff_distance_function_type setCutoff_distance_function_value( &::SireMove::OpenMMMDIntegrator::setCutoff_distance );
OpenMMMDIntegrator_exposer.def(
"setCutoff_distance"
, setCutoff_distance_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setDeviceIndex
typedef void ( ::SireMove::OpenMMMDIntegrator::*setDeviceIndex_function_type )( ::QString ) ;
setDeviceIndex_function_type setDeviceIndex_function_value( &::SireMove::OpenMMMDIntegrator::setDeviceIndex );
OpenMMMDIntegrator_exposer.def(
"setDeviceIndex"
, setDeviceIndex_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setEquilib_iterations
typedef void ( ::SireMove::OpenMMMDIntegrator::*setEquilib_iterations_function_type )( int ) ;
setEquilib_iterations_function_type setEquilib_iterations_function_value( &::SireMove::OpenMMMDIntegrator::setEquilib_iterations );
OpenMMMDIntegrator_exposer.def(
"setEquilib_iterations"
, setEquilib_iterations_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setEquilib_time_step
typedef void ( ::SireMove::OpenMMMDIntegrator::*setEquilib_time_step_function_type )( ::SireUnits::Dimension::Time ) ;
setEquilib_time_step_function_type setEquilib_time_step_function_value( &::SireMove::OpenMMMDIntegrator::setEquilib_time_step );
OpenMMMDIntegrator_exposer.def(
"setEquilib_time_step"
, setEquilib_time_step_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setField_dielectric
typedef void ( ::SireMove::OpenMMMDIntegrator::*setField_dielectric_function_type )( double ) ;
setField_dielectric_function_type setField_dielectric_function_value( &::SireMove::OpenMMMDIntegrator::setField_dielectric );
OpenMMMDIntegrator_exposer.def(
"setField_dielectric"
, setField_dielectric_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setFriction
typedef void ( ::SireMove::OpenMMMDIntegrator::*setFriction_function_type )( ::SireUnits::Dimension::Time ) ;
setFriction_function_type setFriction_function_value( &::SireMove::OpenMMMDIntegrator::setFriction );
OpenMMMDIntegrator_exposer.def(
"setFriction"
, setFriction_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setIntegration_tollerance
typedef void ( ::SireMove::OpenMMMDIntegrator::*setIntegration_tollerance_function_type )( double ) ;
setIntegration_tollerance_function_type setIntegration_tollerance_function_value( &::SireMove::OpenMMMDIntegrator::setIntegration_tollerance );
OpenMMMDIntegrator_exposer.def(
"setIntegration_tollerance"
, setIntegration_tollerance_function_value
, ( bp::arg("tollerance") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setIntegrator
typedef void ( ::SireMove::OpenMMMDIntegrator::*setIntegrator_function_type )( ::QString ) ;
setIntegrator_function_type setIntegrator_function_value( &::SireMove::OpenMMMDIntegrator::setIntegrator );
OpenMMMDIntegrator_exposer.def(
"setIntegrator"
, setIntegrator_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setLJDispersion
typedef void ( ::SireMove::OpenMMMDIntegrator::*setLJDispersion_function_type )( bool ) ;
setLJDispersion_function_type setLJDispersion_function_value( &::SireMove::OpenMMMDIntegrator::setLJDispersion );
OpenMMMDIntegrator_exposer.def(
"setLJDispersion"
, setLJDispersion_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMCBarostat
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMCBarostat_function_type )( bool ) ;
setMCBarostat_function_type setMCBarostat_function_value( &::SireMove::OpenMMMDIntegrator::setMCBarostat );
OpenMMMDIntegrator_exposer.def(
"setMCBarostat"
, setMCBarostat_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMCBarostat_frequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMCBarostat_frequency_function_type )( int ) ;
setMCBarostat_frequency_function_type setMCBarostat_frequency_function_value( &::SireMove::OpenMMMDIntegrator::setMCBarostat_frequency );
OpenMMMDIntegrator_exposer.def(
"setMCBarostat_frequency"
, setMCBarostat_frequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMinimization
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMinimization_function_type )( bool ) ;
setMinimization_function_type setMinimization_function_value( &::SireMove::OpenMMMDIntegrator::setMinimization );
OpenMMMDIntegrator_exposer.def(
"setMinimization"
, setMinimization_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMinimizeIterations
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMinimizeIterations_function_type )( int ) ;
setMinimizeIterations_function_type setMinimizeIterations_function_value( &::SireMove::OpenMMMDIntegrator::setMinimizeIterations );
OpenMMMDIntegrator_exposer.def(
"setMinimizeIterations"
, setMinimizeIterations_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMinimizeTol
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMinimizeTol_function_type )( double ) ;
setMinimizeTol_function_type setMinimizeTol_function_value( &::SireMove::OpenMMMDIntegrator::setMinimizeTol );
OpenMMMDIntegrator_exposer.def(
"setMinimizeTol"
, setMinimizeTol_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setPlatform
typedef void ( ::SireMove::OpenMMMDIntegrator::*setPlatform_function_type )( ::QString ) ;
setPlatform_function_type setPlatform_function_value( &::SireMove::OpenMMMDIntegrator::setPlatform );
OpenMMMDIntegrator_exposer.def(
"setPlatform"
, setPlatform_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setPrecision
typedef void ( ::SireMove::OpenMMMDIntegrator::*setPrecision_function_type )( ::QString ) ;
setPrecision_function_type setPrecision_function_value( &::SireMove::OpenMMMDIntegrator::setPrecision );
OpenMMMDIntegrator_exposer.def(
"setPrecision"
, setPrecision_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setPressure
typedef void ( ::SireMove::OpenMMMDIntegrator::*setPressure_function_type )( ::SireUnits::Dimension::Pressure ) ;
setPressure_function_type setPressure_function_value( &::SireMove::OpenMMMDIntegrator::setPressure );
OpenMMMDIntegrator_exposer.def(
"setPressure"
, setPressure_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setReinitializeContext
typedef void ( ::SireMove::OpenMMMDIntegrator::*setReinitializeContext_function_type )( bool ) ;
setReinitializeContext_function_type setReinitializeContext_function_value( &::SireMove::OpenMMMDIntegrator::setReinitializeContext );
OpenMMMDIntegrator_exposer.def(
"setReinitializeContext"
, setReinitializeContext_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setRestraint
typedef void ( ::SireMove::OpenMMMDIntegrator::*setRestraint_function_type )( bool ) ;
setRestraint_function_type setRestraint_function_value( &::SireMove::OpenMMMDIntegrator::setRestraint );
OpenMMMDIntegrator_exposer.def(
"setRestraint"
, setRestraint_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setTemperature
typedef void ( ::SireMove::OpenMMMDIntegrator::*setTemperature_function_type )( ::SireUnits::Dimension::Temperature ) ;
setTemperature_function_type setTemperature_function_value( &::SireMove::OpenMMMDIntegrator::setTemperature );
OpenMMMDIntegrator_exposer.def(
"setTemperature"
, setTemperature_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setTimetoSkip
typedef void ( ::SireMove::OpenMMMDIntegrator::*setTimetoSkip_function_type )( ::SireUnits::Dimension::Time ) ;
setTimetoSkip_function_type setTimetoSkip_function_value( &::SireMove::OpenMMMDIntegrator::setTimetoSkip );
OpenMMMDIntegrator_exposer.def(
"setTimetoSkip"
, setTimetoSkip_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setTollerandeEwaldPME
typedef void ( ::SireMove::OpenMMMDIntegrator::*setTollerandeEwaldPME_function_type )( double ) ;
setTollerandeEwaldPME_function_type setTollerandeEwaldPME_function_value( &::SireMove::OpenMMMDIntegrator::setTollerandeEwaldPME );
OpenMMMDIntegrator_exposer.def(
"setTollerandeEwaldPME"
, setTollerandeEwaldPME_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::toString
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*toString_function_type )( ) const;
toString_function_type toString_function_value( &::SireMove::OpenMMMDIntegrator::toString );
OpenMMMDIntegrator_exposer.def(
"toString"
, toString_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMove::OpenMMMDIntegrator::typeName );
OpenMMMDIntegrator_exposer.def(
"typeName"
, typeName_function_value );
}
OpenMMMDIntegrator_exposer.staticmethod( "typeName" );
OpenMMMDIntegrator_exposer.def( "__copy__", &__copy__);
OpenMMMDIntegrator_exposer.def( "__deepcopy__", &__copy__);
OpenMMMDIntegrator_exposer.def( "clone", &__copy__);
OpenMMMDIntegrator_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMove::OpenMMMDIntegrator >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
OpenMMMDIntegrator_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMove::OpenMMMDIntegrator >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
OpenMMMDIntegrator_exposer.def( "__str__", &__str__< ::SireMove::OpenMMMDIntegrator > );
OpenMMMDIntegrator_exposer.def( "__repr__", &__str__< ::SireMove::OpenMMMDIntegrator > );
}
}
