void register_QMFF_class(){
{ //::Squire::QMFF
typedef bp::class_< Squire::QMFF, bp::bases< SireFF::FF3D, SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > QMFF_exposer_t;
QMFF_exposer_t QMFF_exposer = QMFF_exposer_t( "QMFF", bp::init< >() );
bp::scope QMFF_scope( QMFF_exposer );
QMFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) );
QMFF_exposer.def( bp::init< Squire::QMFF const & >(( bp::arg("other") )) );
{ //::Squire::QMFF::components
typedef ::Squire::QMComponent const & ( ::Squire::QMFF::*components_function_type )( ) const;
components_function_type components_function_value( &::Squire::QMFF::components );
QMFF_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::containsProperty
typedef bool ( ::Squire::QMFF::*containsProperty_function_type )( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::Squire::QMFF::containsProperty );
QMFF_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") ) );
}
{ //::Squire::QMFF::energy
typedef void ( ::Squire::QMFF::*energy_function_type )( ::SireFF::EnergyTable &,double ) ;
energy_function_type energy_function_value( &::Squire::QMFF::energy );
QMFF_exposer.def(
"energy"
, energy_function_value
, ( bp::arg("energytable"), bp::arg("scale_energy")=1 ) );
}
{ //::Squire::QMFF::energy
typedef void ( ::Squire::QMFF::*energy_function_type )( ::SireFF::EnergyTable &,::SireCAS::Symbol const &,double ) ;
energy_function_type energy_function_value( &::Squire::QMFF::energy );
QMFF_exposer.def(
"energy"
, energy_function_value
, ( bp::arg("energytable"), bp::arg("symbol"), bp::arg("scale_energy")=1 ) );
}
{ //::Squire::QMFF::energyCommandFile
typedef ::QString ( ::Squire::QMFF::*energyCommandFile_function_type )( ) const;
energyCommandFile_function_type energyCommandFile_function_value( &::Squire::QMFF::energyCommandFile );
QMFF_exposer.def(
"energyCommandFile"
, energyCommandFile_function_value );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,::SireFF::Probe const &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("probe"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::fieldCommandFile
typedef ::QString ( ::Squire::QMFF::*fieldCommandFile_function_type )( ::SireFF::FieldTable const & ) const;
fieldCommandFile_function_type fieldCommandFile_function_value( &::Squire::QMFF::fieldCommandFile );
QMFF_exposer.def(
"fieldCommandFile"
, fieldCommandFile_function_value
, ( bp::arg("fieldtable") ) );
}
{ //::Squire::QMFF::fieldCommandFile
typedef ::QString ( ::Squire::QMFF::*fieldCommandFile_function_type )( ::SireFF::FieldTable const &,::SireFF::Probe const & ) const;
fieldCommandFile_function_type fieldCommandFile_function_value( &::Squire::QMFF::fieldCommandFile );
QMFF_exposer.def(
"fieldCommandFile"
, fieldCommandFile_function_value
, ( bp::arg("fieldtable"), bp::arg("probe") ) );
}
{ //::Squire::QMFF::force
typedef void ( ::Squire::QMFF::*force_function_type )( ::SireFF::ForceTable &,double ) ;
force_function_type force_function_value( &::Squire::QMFF::force );
QMFF_exposer.def(
"force"
, force_function_value
, ( bp::arg("forcetable"), bp::arg("scale_force")=1 ) );
}
{ //::Squire::QMFF::force
typedef void ( ::Squire::QMFF::*force_function_type )( ::SireFF::ForceTable &,::SireCAS::Symbol const &,double ) ;
force_function_type force_function_value( &::Squire::QMFF::force );
QMFF_exposer.def(
"force"
, force_function_value
, ( bp::arg("forcetable"), bp::arg("symbol"), bp::arg("scale_force")=1 ) );
}
{ //::Squire::QMFF::forceCommandFile
typedef ::QString ( ::Squire::QMFF::*forceCommandFile_function_type )( ::SireFF::ForceTable const & ) const;
forceCommandFile_function_type forceCommandFile_function_value( &::Squire::QMFF::forceCommandFile );
QMFF_exposer.def(
"forceCommandFile"
, forceCommandFile_function_value
, ( bp::arg("forcetable") ) );
}
{ //::Squire::QMFF::mustNowRecalculateFromScratch
typedef void ( ::Squire::QMFF::*mustNowRecalculateFromScratch_function_type )( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::Squire::QMFF::mustNowRecalculateFromScratch );
QMFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value );
}
QMFF_exposer.def( bp::self != bp::self );
{ //::Squire::QMFF::operator=
typedef ::Squire::QMFF & ( ::Squire::QMFF::*assign_function_type )( ::Squire::QMFF const & ) ;
assign_function_type assign_function_value( &::Squire::QMFF::operator= );
QMFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
QMFF_exposer.def( bp::self == bp::self );
{ //::Squire::QMFF::parameters
typedef ::SireFF::detail::AtomicParameters3D< SireMol::Element > ( ::Squire::QMFF::*parameters_function_type )( ) const;
parameters_function_type parameters_function_value( &::Squire::QMFF::parameters );
QMFF_exposer.def(
"parameters"
, parameters_function_value );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireFF::Probe const &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("probe"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potentialCommandFile
typedef ::QString ( ::Squire::QMFF::*potentialCommandFile_function_type )( ::SireFF::PotentialTable const & ) const;
potentialCommandFile_function_type potentialCommandFile_function_value( &::Squire::QMFF::potentialCommandFile );
QMFF_exposer.def(
"potentialCommandFile"
, potentialCommandFile_function_value
, ( bp::arg("pottable") ) );
}
{ //::Squire::QMFF::potentialCommandFile
typedef ::QString ( ::Squire::QMFF::*potentialCommandFile_function_type )( ::SireFF::PotentialTable const &,::SireFF::Probe const & ) const;
potentialCommandFile_function_type potentialCommandFile_function_value( &::Squire::QMFF::potentialCommandFile );
QMFF_exposer.def(
"potentialCommandFile"
, potentialCommandFile_function_value
, ( bp::arg("pottable"), bp::arg("probe") ) );
}
{ //::Squire::QMFF::properties
typedef ::SireBase::Properties const & ( ::Squire::QMFF::*properties_function_type )( ) const;
properties_function_type properties_function_value( &::Squire::QMFF::properties );
QMFF_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::Squire::QMFF::property
typedef ::SireBase::Property const & ( ::Squire::QMFF::*property_function_type )( ::QString const & ) const;
property_function_type property_function_value( &::Squire::QMFF::property );
QMFF_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::quantumProgram
typedef ::Squire::QMProgram const & ( ::Squire::QMFF::*quantumProgram_function_type )( ) const;
quantumProgram_function_type quantumProgram_function_value( &::Squire::QMFF::quantumProgram );
QMFF_exposer.def(
"quantumProgram"
, quantumProgram_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::setProperty
typedef bool ( ::Squire::QMFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::Squire::QMFF::setProperty );
QMFF_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") ) );
}
{ //::Squire::QMFF::setQuantumProgram
typedef bool ( ::Squire::QMFF::*setQuantumProgram_function_type )( ::Squire::QMProgram const & ) ;
setQuantumProgram_function_type setQuantumProgram_function_value( &::Squire::QMFF::setQuantumProgram );
QMFF_exposer.def(
"setQuantumProgram"
, setQuantumProgram_function_value
, ( bp::arg("qmprog") ) );
}
{ //::Squire::QMFF::setSpace
typedef bool ( ::Squire::QMFF::*setSpace_function_type )( ::SireVol::Space const & ) ;
setSpace_function_type setSpace_function_value( &::Squire::QMFF::setSpace );
QMFF_exposer.def(
"setSpace"
, setSpace_function_value
, ( bp::arg("space") ) );
}
{ //::Squire::QMFF::setZeroEnergy
typedef bool ( ::Squire::QMFF::*setZeroEnergy_function_type )( ::SireUnits::Dimension::MolarEnergy ) ;
setZeroEnergy_function_type setZeroEnergy_function_value( &::Squire::QMFF::setZeroEnergy );
QMFF_exposer.def(
"setZeroEnergy"
, setZeroEnergy_function_value
, ( bp::arg("zero_energy") ) );
}
{ //::Squire::QMFF::space
typedef ::SireVol::Space const & ( ::Squire::QMFF::*space_function_type )( ) const;
space_function_type space_function_value( &::Squire::QMFF::space );
QMFF_exposer.def(
"space"
, space_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::Squire::QMFF::typeName );
QMFF_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::Squire::QMFF::what
typedef char const * ( ::Squire::QMFF::*what_function_type )( ) const;
what_function_type what_function_value( &::Squire::QMFF::what );
QMFF_exposer.def(
"what"
, what_function_value );
}
{ //::Squire::QMFF::zeroEnergy
typedef ::SireUnits::Dimension::MolarEnergy ( ::Squire::QMFF::*zeroEnergy_function_type )( ) const;
zeroEnergy_function_type zeroEnergy_function_value( &::Squire::QMFF::zeroEnergy );
QMFF_exposer.def(
"zeroEnergy"
, zeroEnergy_function_value );
}
QMFF_exposer.staticmethod( "typeName" );
QMFF_exposer.def( "__copy__", &__copy__);
QMFF_exposer.def( "__deepcopy__", &__copy__);
QMFF_exposer.def( "clone", &__copy__);
QMFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::Squire::QMFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
QMFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::Squire::QMFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
QMFF_exposer.def( "__str__", &__str__< ::Squire::QMFF > );
QMFF_exposer.def( "__repr__", &__str__< ::Squire::QMFF > );
QMFF_exposer.def( "__len__", &__len_count< ::Squire::QMFF > );
}
}
void register_CLJPotentialInterface_IntraSoftCLJPotential__class(){
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >
typedef bp::class_< SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >, boost::noncopyable > CLJPotentialInterface_IntraSoftCLJPotential__exposer_t;
CLJPotentialInterface_IntraSoftCLJPotential__exposer_t CLJPotentialInterface_IntraSoftCLJPotential__exposer = CLJPotentialInterface_IntraSoftCLJPotential__exposer_t( "CLJPotentialInterface_IntraSoftCLJPotential_", "", bp::no_init );
bp::scope CLJPotentialInterface_IntraSoftCLJPotential__scope( CLJPotentialInterface_IntraSoftCLJPotential__exposer );
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::combiningRules
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef ::QString const & ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*combiningRules_function_type)( ) const;
combiningRules_function_type combiningRules_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::combiningRules );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"combiningRules"
, combiningRules_function_value
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::containsProperty
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*containsProperty_function_type)( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::containsProperty );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::parameters
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef ::SireMM::IntraSoftCLJPotential::ParameterNames ( *parameters_function_type )( );
parameters_function_type parameters_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::parameters );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"parameters"
, parameters_function_value
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::properties
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef ::SireBase::Properties const & ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*properties_function_type)( ) const;
properties_function_type properties_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::properties );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::property
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef ::SireBase::Property const & ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*property_function_type)( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::property );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::reactionFieldDielectric
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef double ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*reactionFieldDielectric_function_type)( ) const;
reactionFieldDielectric_function_type reactionFieldDielectric_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::reactionFieldDielectric );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"reactionFieldDielectric"
, reactionFieldDielectric_function_value
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setCombiningRules
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setCombiningRules_function_type)( ::QString const & ) ;
setCombiningRules_function_type setCombiningRules_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setCombiningRules );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setCombiningRules"
, setCombiningRules_function_value
, ( bp::arg("combiningrules") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setProperty
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setProperty_function_type)( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setProperty );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("value") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setReactionFieldDielectric
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setReactionFieldDielectric_function_type)( double ) ;
setReactionFieldDielectric_function_type setReactionFieldDielectric_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setReactionFieldDielectric );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setReactionFieldDielectric"
, setReactionFieldDielectric_function_value
, ( bp::arg("dielectric") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setShiftElectrostatics
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setShiftElectrostatics_function_type)( bool ) ;
setShiftElectrostatics_function_type setShiftElectrostatics_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setShiftElectrostatics );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setShiftElectrostatics"
, setShiftElectrostatics_function_value
, ( bp::arg("switchelectro") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setSpace
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setSpace_function_type)( ::SireVol::Space const & ) ;
setSpace_function_type setSpace_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setSpace );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setSpace"
, setSpace_function_value
, ( bp::arg("new_space") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setSwitchingFunction
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setSwitchingFunction_function_type)( ::SireMM::SwitchingFunction const & ) ;
setSwitchingFunction_function_type setSwitchingFunction_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setSwitchingFunction );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setSwitchingFunction"
, setSwitchingFunction_function_value
, ( bp::arg("new_switchfunc") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setUseAtomisticCutoff
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setUseAtomisticCutoff_function_type)( bool ) ;
setUseAtomisticCutoff_function_type setUseAtomisticCutoff_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setUseAtomisticCutoff );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setUseAtomisticCutoff"
, setUseAtomisticCutoff_function_value
, ( bp::arg("switchatomistic") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setUseGroupCutoff
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setUseGroupCutoff_function_type)( bool ) ;
setUseGroupCutoff_function_type setUseGroupCutoff_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setUseGroupCutoff );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setUseGroupCutoff"
, setUseGroupCutoff_function_value
, ( bp::arg("switchgroup") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setUseReactionField
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*setUseReactionField_function_type)( bool ) ;
setUseReactionField_function_type setUseReactionField_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::setUseReactionField );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"setUseReactionField"
, setUseReactionField_function_value
, ( bp::arg("switchrf") )
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::shiftElectrostatics
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*shiftElectrostatics_function_type)( ) const;
shiftElectrostatics_function_type shiftElectrostatics_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::shiftElectrostatics );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"shiftElectrostatics"
, shiftElectrostatics_function_value
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::space
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef ::SireVol::Space const & ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*space_function_type)( ) const;
space_function_type space_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::space );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"space"
, space_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::switchingFunction
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef ::SireMM::SwitchingFunction const & ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*switchingFunction_function_type)( ) const;
switchingFunction_function_type switchingFunction_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::switchingFunction );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"switchingFunction"
, switchingFunction_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::useAtomisticCutoff
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*useAtomisticCutoff_function_type)( ) const;
useAtomisticCutoff_function_type useAtomisticCutoff_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::useAtomisticCutoff );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"useAtomisticCutoff"
, useAtomisticCutoff_function_value
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::useGroupCutoff
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*useGroupCutoff_function_type)( ) const;
useGroupCutoff_function_type useGroupCutoff_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::useGroupCutoff );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"useGroupCutoff"
, useGroupCutoff_function_value
, "" );
}
{ //::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::useReactionField
typedef SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential > exported_class_t;
typedef bool ( ::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::*useReactionField_function_type)( ) const;
useReactionField_function_type useReactionField_function_value( &::SireMM::CLJPotentialInterface< SireMM::IntraSoftCLJPotential >::useReactionField );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def(
"useReactionField"
, useReactionField_function_value
, "" );
}
CLJPotentialInterface_IntraSoftCLJPotential__exposer.staticmethod( "parameters" );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::CLJPotentialInterface<SireMM::IntraSoftCLJPotential> >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::CLJPotentialInterface<SireMM::IntraSoftCLJPotential> >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def( "__str__", &pvt_get_name);
CLJPotentialInterface_IntraSoftCLJPotential__exposer.def( "__repr__", &pvt_get_name);
}
}
void register_CoulombPotentialInterface_InterCoulombPotential__class(){
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >
typedef bp::class_< SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >, boost::noncopyable > CoulombPotentialInterface_InterCoulombPotential__exposer_t;
CoulombPotentialInterface_InterCoulombPotential__exposer_t CoulombPotentialInterface_InterCoulombPotential__exposer = CoulombPotentialInterface_InterCoulombPotential__exposer_t( "CoulombPotentialInterface_InterCoulombPotential_", "", bp::no_init );
bp::scope CoulombPotentialInterface_InterCoulombPotential__scope( CoulombPotentialInterface_InterCoulombPotential__exposer );
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::containsProperty
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef bool ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*containsProperty_function_type)( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::containsProperty );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") )
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::parameters
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef ::SireMM::InterCoulombPotential::ParameterNames ( *parameters_function_type )( );
parameters_function_type parameters_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::parameters );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"parameters"
, parameters_function_value
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::properties
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef ::SireBase::Properties const & ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*properties_function_type)( ) const;
properties_function_type properties_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::properties );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::property
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef ::SireBase::Property const & ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*property_function_type)( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::property );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setProperty
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef bool ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*setProperty_function_type)( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setProperty );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("value") )
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setShiftElectrostatics
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef bool ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*setShiftElectrostatics_function_type)( bool ) ;
setShiftElectrostatics_function_type setShiftElectrostatics_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setShiftElectrostatics );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"setShiftElectrostatics"
, setShiftElectrostatics_function_value
, ( bp::arg("switchelectro") )
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setSpace
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef bool ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*setSpace_function_type)( ::SireVol::Space const & ) ;
setSpace_function_type setSpace_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setSpace );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"setSpace"
, setSpace_function_value
, ( bp::arg("new_space") )
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setSwitchingFunction
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef bool ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*setSwitchingFunction_function_type)( ::SireMM::SwitchingFunction const & ) ;
setSwitchingFunction_function_type setSwitchingFunction_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::setSwitchingFunction );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"setSwitchingFunction"
, setSwitchingFunction_function_value
, ( bp::arg("new_switchfunc") )
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::shiftElectrostatics
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef bool ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*shiftElectrostatics_function_type)( ) const;
shiftElectrostatics_function_type shiftElectrostatics_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::shiftElectrostatics );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"shiftElectrostatics"
, shiftElectrostatics_function_value
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::space
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef ::SireVol::Space const & ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*space_function_type)( ) const;
space_function_type space_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::space );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"space"
, space_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
{ //::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::switchingFunction
typedef SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential > exported_class_t;
typedef ::SireMM::SwitchingFunction const & ( ::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::*switchingFunction_function_type)( ) const;
switchingFunction_function_type switchingFunction_function_value( &::SireMM::CoulombPotentialInterface< SireMM::InterCoulombPotential >::switchingFunction );
CoulombPotentialInterface_InterCoulombPotential__exposer.def(
"switchingFunction"
, switchingFunction_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
CoulombPotentialInterface_InterCoulombPotential__exposer.staticmethod( "parameters" );
CoulombPotentialInterface_InterCoulombPotential__exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::CoulombPotentialInterface<SireMM::InterCoulombPotential> >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CoulombPotentialInterface_InterCoulombPotential__exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::CoulombPotentialInterface<SireMM::InterCoulombPotential> >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CoulombPotentialInterface_InterCoulombPotential__exposer.def( "__str__", &pvt_get_name);
CoulombPotentialInterface_InterCoulombPotential__exposer.def( "__repr__", &pvt_get_name);
}
}
void register_Tinker_class(){
{ //::SireIO::Tinker
typedef bp::class_< SireIO::Tinker, bp::bases< SireIO::IOBase, SireBase::Property > > Tinker_exposer_t;
Tinker_exposer_t Tinker_exposer = Tinker_exposer_t( "Tinker", "This class is used to read and write files in Tinker format\n\nAuthor: Christopher Woods\n", bp::init< >("Constructor") );
bp::scope Tinker_scope( Tinker_exposer );
Tinker_exposer.def( bp::init< SireIO::Tinker const & >(( bp::arg("other") ), "Copy constructor") );
{ //::SireIO::Tinker::loadParameters
typedef void ( ::SireIO::Tinker::*loadParameters_function_type)( ::QString const & ) ;
loadParameters_function_type loadParameters_function_value( &::SireIO::Tinker::loadParameters );
Tinker_exposer.def(
"loadParameters"
, loadParameters_function_value
, ( bp::arg("prmfile") )
, "Load the parameter file prmfile into this reader. This will allow\nthe reader to parameterise the molecules as they are being read" );
}
Tinker_exposer.def( bp::self != bp::self );
{ //::SireIO::Tinker::operator=
typedef ::SireIO::Tinker & ( ::SireIO::Tinker::*assign_function_type)( ::SireIO::Tinker const & ) ;
assign_function_type assign_function_value( &::SireIO::Tinker::operator= );
Tinker_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
Tinker_exposer.def( bp::self == bp::self );
{ //::SireIO::Tinker::parameters
typedef ::SireIO::TinkerParameters const & ( *parameters_function_type )( );
parameters_function_type parameters_function_value( &::SireIO::Tinker::parameters );
Tinker_exposer.def(
"parameters"
, parameters_function_value
, bp::return_value_policy< bp::copy_const_reference >()
, "Return the default parameters used by this IO object" );
}
{ //::SireIO::Tinker::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireIO::Tinker::typeName );
Tinker_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
Tinker_exposer.staticmethod( "parameters" );
Tinker_exposer.staticmethod( "typeName" );
Tinker_exposer.def( "__copy__", &__copy__);
Tinker_exposer.def( "__deepcopy__", &__copy__);
Tinker_exposer.def( "clone", &__copy__);
Tinker_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireIO::Tinker >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Tinker_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireIO::Tinker >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Tinker_exposer.def( "__str__", &__str__< ::SireIO::Tinker > );
Tinker_exposer.def( "__repr__", &__str__< ::SireIO::Tinker > );
}
}
void register_ProtoMS_class(){
{ //::SireIO::ProtoMS
typedef bp::class_< SireIO::ProtoMS > ProtoMS_exposer_t;
ProtoMS_exposer_t ProtoMS_exposer = ProtoMS_exposer_t( "ProtoMS", bp::init< >() );
bp::scope ProtoMS_scope( ProtoMS_exposer );
bp::scope().attr("PROTEIN") = (int)SireIO::ProtoMS::PROTEIN;
bp::scope().attr("SOLUTE") = (int)SireIO::ProtoMS::SOLUTE;
bp::scope().attr("SOLVENT") = (int)SireIO::ProtoMS::SOLVENT;
ProtoMS_exposer.def( bp::init< QString const & >(( bp::arg("protoms") )) );
{ //::SireIO::ProtoMS::addParameterFile
typedef void ( ::SireIO::ProtoMS::*addParameterFile_function_type )( ::QString const & ) ;
addParameterFile_function_type addParameterFile_function_value( &::SireIO::ProtoMS::addParameterFile );
ProtoMS_exposer.def(
"addParameterFile"
, addParameterFile_function_value
, ( bp::arg("paramfile") ) );
}
{ //::SireIO::ProtoMS::parameterFiles
typedef ::QStringList ( ::SireIO::ProtoMS::*parameterFiles_function_type )( ) const;
parameterFiles_function_type parameterFiles_function_value( &::SireIO::ProtoMS::parameterFiles );
ProtoMS_exposer.def(
"parameterFiles"
, parameterFiles_function_value );
}
{ //::SireIO::ProtoMS::parameterisationCommandFile
typedef ::QString ( ::SireIO::ProtoMS::*parameterisationCommandFile_function_type )( ::SireMol::Molecule const &,int ) const;
parameterisationCommandFile_function_type parameterisationCommandFile_function_value( &::SireIO::ProtoMS::parameterisationCommandFile );
ProtoMS_exposer.def(
"parameterisationCommandFile"
, parameterisationCommandFile_function_value
, ( bp::arg("molecule"), bp::arg("type") ) );
}
{ //::SireIO::ProtoMS::parameterise
typedef ::SireMol::Molecule ( ::SireIO::ProtoMS::*parameterise_function_type )( ::SireMol::Molecule const &,int,::SireBase::PropertyMap const & ) ;
parameterise_function_type parameterise_function_value( &::SireIO::ProtoMS::parameterise );
ProtoMS_exposer.def(
"parameterise"
, parameterise_function_value
, ( bp::arg("molecule"), bp::arg("type"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireIO::ProtoMS::parameterise
typedef ::SireMol::Molecules ( ::SireIO::ProtoMS::*parameterise_function_type )( ::SireMol::Molecules const &,int,::SireBase::PropertyMap const & ) ;
parameterise_function_type parameterise_function_value( &::SireIO::ProtoMS::parameterise );
ProtoMS_exposer.def(
"parameterise"
, parameterise_function_value
, ( bp::arg("molecules"), bp::arg("type"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireIO::ProtoMS::parameters
typedef ::SireIO::ProtoMSParameters const & ( *parameters_function_type )( );
parameters_function_type parameters_function_value( &::SireIO::ProtoMS::parameters );
ProtoMS_exposer.def(
"parameters"
, parameters_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireIO::ProtoMS::setExecutable
typedef void ( ::SireIO::ProtoMS::*setExecutable_function_type )( ::QString const & ) ;
setExecutable_function_type setExecutable_function_value( &::SireIO::ProtoMS::setExecutable );
ProtoMS_exposer.def(
"setExecutable"
, setExecutable_function_value
, ( bp::arg("protoms") ) );
}
{ //::SireIO::ProtoMS::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireIO::ProtoMS::typeName );
ProtoMS_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireIO::ProtoMS::what
typedef char const * ( ::SireIO::ProtoMS::*what_function_type )( ) const;
what_function_type what_function_value( &::SireIO::ProtoMS::what );
ProtoMS_exposer.def(
"what"
, what_function_value );
}
ProtoMS_exposer.staticmethod( "parameters" );
ProtoMS_exposer.staticmethod( "typeName" );
ProtoMS_exposer.def( "__copy__", &__copy__);
ProtoMS_exposer.def( "__deepcopy__", &__copy__);
ProtoMS_exposer.def( "clone", &__copy__);
ProtoMS_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireIO::ProtoMS >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
ProtoMS_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireIO::ProtoMS >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
ProtoMS_exposer.def( "__str__", &pvt_get_name);
ProtoMS_exposer.def( "__repr__", &pvt_get_name);
}
}
