void register_CLJCutoffFunction_class(){
{ //::SireMM::CLJCutoffFunction
typedef bp::class_< SireMM::CLJCutoffFunction, bp::bases< SireMM::CLJFunction, SireBase::Property >, boost::noncopyable > CLJCutoffFunction_exposer_t;
CLJCutoffFunction_exposer_t CLJCutoffFunction_exposer = CLJCutoffFunction_exposer_t( "CLJCutoffFunction", "This is the base class of all CLJ functions that have a cutoff\n\nAuthor: Christopher Woods\n", bp::no_init );
bp::scope CLJCutoffFunction_scope( CLJCutoffFunction_exposer );
{ //::SireMM::CLJCutoffFunction::containsProperty
typedef bool ( ::SireMM::CLJCutoffFunction::*containsProperty_function_type)( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::CLJCutoffFunction::containsProperty );
CLJCutoffFunction_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") )
, "Return whether or not this function contains a property called name" );
}
{ //::SireMM::CLJCutoffFunction::coulombCutoff
typedef ::SireUnits::Dimension::Length ( ::SireMM::CLJCutoffFunction::*coulombCutoff_function_type)( ) const;
coulombCutoff_function_type coulombCutoff_function_value( &::SireMM::CLJCutoffFunction::coulombCutoff );
CLJCutoffFunction_exposer.def(
"coulombCutoff"
, coulombCutoff_function_value
, "Return the coulomb cutoff distance" );
}
{ //::SireMM::CLJCutoffFunction::hasCutoff
typedef bool ( ::SireMM::CLJCutoffFunction::*hasCutoff_function_type)( ) const;
hasCutoff_function_type hasCutoff_function_value( &::SireMM::CLJCutoffFunction::hasCutoff );
CLJCutoffFunction_exposer.def(
"hasCutoff"
, hasCutoff_function_value
, "Return whether or not this function has a cutoff" );
}
{ //::SireMM::CLJCutoffFunction::ljCutoff
typedef ::SireUnits::Dimension::Length ( ::SireMM::CLJCutoffFunction::*ljCutoff_function_type)( ) const;
ljCutoff_function_type ljCutoff_function_value( &::SireMM::CLJCutoffFunction::ljCutoff );
CLJCutoffFunction_exposer.def(
"ljCutoff"
, ljCutoff_function_value
, "Return the LJ cutoff distance" );
}
{ //::SireMM::CLJCutoffFunction::properties
typedef ::SireBase::Properties ( ::SireMM::CLJCutoffFunction::*properties_function_type)( ) const;
properties_function_type properties_function_value( &::SireMM::CLJCutoffFunction::properties );
CLJCutoffFunction_exposer.def(
"properties"
, properties_function_value
, "Return the properties that can be set in this function" );
}
{ //::SireMM::CLJCutoffFunction::property
typedef ::SireBase::PropertyPtr ( ::SireMM::CLJCutoffFunction::*property_function_type)( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::CLJCutoffFunction::property );
CLJCutoffFunction_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, "Return the value of the property with name name" );
}
{ //::SireMM::CLJCutoffFunction::setCoulombCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setCoulombCutoff_function_type)( ::SireUnits::Dimension::Length ) ;
setCoulombCutoff_function_type setCoulombCutoff_function_value( &::SireMM::CLJCutoffFunction::setCoulombCutoff );
CLJCutoffFunction_exposer.def(
"setCoulombCutoff"
, setCoulombCutoff_function_value
, ( bp::arg("distance") )
, "Set the coulomb cutoff to the specified distance" );
}
{ //::SireMM::CLJCutoffFunction::setCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setCutoff_function_type)( ::SireUnits::Dimension::Length ) ;
setCutoff_function_type setCutoff_function_value( &::SireMM::CLJCutoffFunction::setCutoff );
CLJCutoffFunction_exposer.def(
"setCutoff"
, setCutoff_function_value
, ( bp::arg("distance") )
, "Set the coulomb and LJ cutoff distances to distance" );
}
{ //::SireMM::CLJCutoffFunction::setCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setCutoff_function_type)( ::SireUnits::Dimension::Length,::SireUnits::Dimension::Length ) ;
setCutoff_function_type setCutoff_function_value( &::SireMM::CLJCutoffFunction::setCutoff );
CLJCutoffFunction_exposer.def(
"setCutoff"
, setCutoff_function_value
, ( bp::arg("coulomb_cutoff"), bp::arg("lj_cutoff") )
, "Set the coulomb and LJ cutoff distances to the specified values" );
}
{ //::SireMM::CLJCutoffFunction::setLJCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setLJCutoff_function_type)( ::SireUnits::Dimension::Length ) ;
setLJCutoff_function_type setLJCutoff_function_value( &::SireMM::CLJCutoffFunction::setLJCutoff );
CLJCutoffFunction_exposer.def(
"setLJCutoff"
, setLJCutoff_function_value
, ( bp::arg("distance") )
, "Set the LJ cutoff to the specified distance" );
}
{ //::SireMM::CLJCutoffFunction::setProperty
typedef ::SireMM::CLJFunctionPtr ( ::SireMM::CLJCutoffFunction::*setProperty_function_type)( ::QString const &,::SireBase::Property const & ) const;
setProperty_function_type setProperty_function_value( &::SireMM::CLJCutoffFunction::setProperty );
CLJCutoffFunction_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("value") )
, "Set the property with name name to value value" );
}
{ //::SireMM::CLJCutoffFunction::toString
typedef ::QString ( ::SireMM::CLJCutoffFunction::*toString_function_type)( ) const;
toString_function_type toString_function_value( &::SireMM::CLJCutoffFunction::toString );
CLJCutoffFunction_exposer.def(
"toString"
, toString_function_value
, "" );
}
{ //::SireMM::CLJCutoffFunction::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::CLJCutoffFunction::typeName );
CLJCutoffFunction_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
CLJCutoffFunction_exposer.staticmethod( "typeName" );
CLJCutoffFunction_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::CLJCutoffFunction >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJCutoffFunction_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::CLJCutoffFunction >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJCutoffFunction_exposer.def( "__str__", &__str__< ::SireMM::CLJCutoffFunction > );
CLJCutoffFunction_exposer.def( "__repr__", &__str__< ::SireMM::CLJCutoffFunction > );
}
}
void register_GridFF_class(){
{ //::SireMM::GridFF
typedef bp::class_< SireMM::GridFF, bp::bases< SireFF::Inter2B2G3DFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> >, SireFF::FF3D, SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> >, SireMM::CLJPotentialInterface<SireMM::InterCLJPotential>, SireFF::G2FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > GridFF_exposer_t;
GridFF_exposer_t GridFF_exposer = GridFF_exposer_t( "GridFF", bp::init< >() );
bp::scope GridFF_scope( GridFF_exposer );
GridFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) );
GridFF_exposer.def( bp::init< SireMM::GridFF const & >(( bp::arg("other") )) );
{ //::SireMM::GridFF::addFixedAtoms
typedef void ( ::SireMM::GridFF::*addFixedAtoms_function_type )( ::SireMol::MoleculeView const &,::SireBase::PropertyMap const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::GridFF::addFixedAtoms );
GridFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("fixed_atoms"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMM::GridFF::addFixedAtoms
typedef void ( ::SireMM::GridFF::*addFixedAtoms_function_type )( ::SireMol::Molecules const &,::SireBase::PropertyMap const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::GridFF::addFixedAtoms );
GridFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("fixed_atoms"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMM::GridFF::addFixedAtoms
typedef void ( ::SireMM::GridFF::*addFixedAtoms_function_type )( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::GridFF::addFixedAtoms );
GridFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("fixed_atoms"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMM::GridFF::addFixedAtoms
typedef void ( ::SireMM::GridFF::*addFixedAtoms_function_type )( ::SireMM::GridFF const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::GridFF::addFixedAtoms );
GridFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("other") ) );
}
{ //::SireMM::GridFF::buffer
typedef ::SireUnits::Dimension::Length ( ::SireMM::GridFF::*buffer_function_type )( ) const;
buffer_function_type buffer_function_value( &::SireMM::GridFF::buffer );
GridFF_exposer.def(
"buffer"
, buffer_function_value );
}
{ //::SireMM::GridFF::coulombCutoff
typedef ::SireUnits::Dimension::Length ( ::SireMM::GridFF::*coulombCutoff_function_type )( ) const;
coulombCutoff_function_type coulombCutoff_function_value( &::SireMM::GridFF::coulombCutoff );
GridFF_exposer.def(
"coulombCutoff"
, coulombCutoff_function_value );
}
{ //::SireMM::GridFF::ljCutoff
typedef ::SireUnits::Dimension::Length ( ::SireMM::GridFF::*ljCutoff_function_type )( ) const;
ljCutoff_function_type ljCutoff_function_value( &::SireMM::GridFF::ljCutoff );
GridFF_exposer.def(
"ljCutoff"
, ljCutoff_function_value );
}
{ //::SireMM::GridFF::mustNowRecalculateFromScratch
typedef void ( ::SireMM::GridFF::*mustNowRecalculateFromScratch_function_type )( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::GridFF::mustNowRecalculateFromScratch );
GridFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value );
}
GridFF_exposer.def( bp::self != bp::self );
{ //::SireMM::GridFF::operator=
typedef ::SireMM::GridFF & ( ::SireMM::GridFF::*assign_function_type )( ::SireMM::GridFF const & ) ;
assign_function_type assign_function_value( &::SireMM::GridFF::operator= );
GridFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
GridFF_exposer.def( bp::self == bp::self );
{ //::SireMM::GridFF::setBuffer
typedef void ( ::SireMM::GridFF::*setBuffer_function_type )( ::SireUnits::Dimension::Length ) ;
setBuffer_function_type setBuffer_function_value( &::SireMM::GridFF::setBuffer );
GridFF_exposer.def(
"setBuffer"
, setBuffer_function_value
, ( bp::arg("buffer") ) );
}
{ //::SireMM::GridFF::setCoulombCutoff
typedef void ( ::SireMM::GridFF::*setCoulombCutoff_function_type )( ::SireUnits::Dimension::Length ) ;
setCoulombCutoff_function_type setCoulombCutoff_function_value( &::SireMM::GridFF::setCoulombCutoff );
GridFF_exposer.def(
"setCoulombCutoff"
, setCoulombCutoff_function_value
, ( bp::arg("cutoff") ) );
}
{ //::SireMM::GridFF::setGridSpacing
typedef void ( ::SireMM::GridFF::*setGridSpacing_function_type )( ::SireUnits::Dimension::Length ) ;
setGridSpacing_function_type setGridSpacing_function_value( &::SireMM::GridFF::setGridSpacing );
GridFF_exposer.def(
"setGridSpacing"
, setGridSpacing_function_value
, ( bp::arg("spacing") ) );
}
{ //::SireMM::GridFF::setLJCutoff
typedef void ( ::SireMM::GridFF::*setLJCutoff_function_type )( ::SireUnits::Dimension::Length ) ;
setLJCutoff_function_type setLJCutoff_function_value( &::SireMM::GridFF::setLJCutoff );
GridFF_exposer.def(
"setLJCutoff"
, setLJCutoff_function_value
, ( bp::arg("cutoff") ) );
}
{ //::SireMM::GridFF::setReactionFieldDielectric
typedef bool ( ::SireMM::GridFF::*setReactionFieldDielectric_function_type )( double ) ;
setReactionFieldDielectric_function_type setReactionFieldDielectric_function_value( &::SireMM::GridFF::setReactionFieldDielectric );
GridFF_exposer.def(
"setReactionFieldDielectric"
, setReactionFieldDielectric_function_value
, ( bp::arg("dielectric") ) );
}
{ //::SireMM::GridFF::setShiftElectrostatics
typedef bool ( ::SireMM::GridFF::*setShiftElectrostatics_function_type )( bool ) ;
setShiftElectrostatics_function_type setShiftElectrostatics_function_value( &::SireMM::GridFF::setShiftElectrostatics );
GridFF_exposer.def(
"setShiftElectrostatics"
, setShiftElectrostatics_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::GridFF::setUseReactionField
typedef bool ( ::SireMM::GridFF::*setUseReactionField_function_type )( bool ) ;
setUseReactionField_function_type setUseReactionField_function_value( &::SireMM::GridFF::setUseReactionField );
GridFF_exposer.def(
"setUseReactionField"
, setUseReactionField_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::GridFF::spacing
typedef ::SireUnits::Dimension::Length ( ::SireMM::GridFF::*spacing_function_type )( ) const;
spacing_function_type spacing_function_value( &::SireMM::GridFF::spacing );
GridFF_exposer.def(
"spacing"
, spacing_function_value );
}
{ //::SireMM::GridFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::GridFF::typeName );
GridFF_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireMM::GridFF::what
typedef char const * ( ::SireMM::GridFF::*what_function_type )( ) const;
what_function_type what_function_value( &::SireMM::GridFF::what );
GridFF_exposer.def(
"what"
, what_function_value );
}
GridFF_exposer.staticmethod( "typeName" );
GridFF_exposer.def( "__copy__", &__copy__);
GridFF_exposer.def( "__deepcopy__", &__copy__);
GridFF_exposer.def( "clone", &__copy__);
GridFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::GridFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::GridFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridFF_exposer.def( "__str__", &__str__< ::SireMM::GridFF > );
GridFF_exposer.def( "__repr__", &__str__< ::SireMM::GridFF > );
GridFF_exposer.def( "__len__", &__len_count< ::SireMM::GridFF > );
}
}
void register_CLJCutoffFunction_class(){
{ //::SireMM::CLJCutoffFunction
typedef bp::class_< SireMM::CLJCutoffFunction, bp::bases< SireMM::CLJFunction, SireBase::Property >, boost::noncopyable > CLJCutoffFunction_exposer_t;
CLJCutoffFunction_exposer_t CLJCutoffFunction_exposer = CLJCutoffFunction_exposer_t( "CLJCutoffFunction", bp::no_init );
bp::scope CLJCutoffFunction_scope( CLJCutoffFunction_exposer );
{ //::SireMM::CLJCutoffFunction::containsProperty
typedef bool ( ::SireMM::CLJCutoffFunction::*containsProperty_function_type )( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::CLJCutoffFunction::containsProperty );
CLJCutoffFunction_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") ) );
}
{ //::SireMM::CLJCutoffFunction::coulombCutoff
typedef ::SireUnits::Dimension::Length ( ::SireMM::CLJCutoffFunction::*coulombCutoff_function_type )( ) const;
coulombCutoff_function_type coulombCutoff_function_value( &::SireMM::CLJCutoffFunction::coulombCutoff );
CLJCutoffFunction_exposer.def(
"coulombCutoff"
, coulombCutoff_function_value );
}
{ //::SireMM::CLJCutoffFunction::hasCutoff
typedef bool ( ::SireMM::CLJCutoffFunction::*hasCutoff_function_type )( ) const;
hasCutoff_function_type hasCutoff_function_value( &::SireMM::CLJCutoffFunction::hasCutoff );
CLJCutoffFunction_exposer.def(
"hasCutoff"
, hasCutoff_function_value );
}
{ //::SireMM::CLJCutoffFunction::ljCutoff
typedef ::SireUnits::Dimension::Length ( ::SireMM::CLJCutoffFunction::*ljCutoff_function_type )( ) const;
ljCutoff_function_type ljCutoff_function_value( &::SireMM::CLJCutoffFunction::ljCutoff );
CLJCutoffFunction_exposer.def(
"ljCutoff"
, ljCutoff_function_value );
}
{ //::SireMM::CLJCutoffFunction::properties
typedef ::SireBase::Properties ( ::SireMM::CLJCutoffFunction::*properties_function_type )( ) const;
properties_function_type properties_function_value( &::SireMM::CLJCutoffFunction::properties );
CLJCutoffFunction_exposer.def(
"properties"
, properties_function_value );
}
{ //::SireMM::CLJCutoffFunction::property
typedef ::SireBase::PropertyPtr ( ::SireMM::CLJCutoffFunction::*property_function_type )( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::CLJCutoffFunction::property );
CLJCutoffFunction_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") ) );
}
{ //::SireMM::CLJCutoffFunction::setCoulombCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setCoulombCutoff_function_type )( ::SireUnits::Dimension::Length ) ;
setCoulombCutoff_function_type setCoulombCutoff_function_value( &::SireMM::CLJCutoffFunction::setCoulombCutoff );
CLJCutoffFunction_exposer.def(
"setCoulombCutoff"
, setCoulombCutoff_function_value
, ( bp::arg("distance") ) );
}
{ //::SireMM::CLJCutoffFunction::setCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setCutoff_function_type )( ::SireUnits::Dimension::Length ) ;
setCutoff_function_type setCutoff_function_value( &::SireMM::CLJCutoffFunction::setCutoff );
CLJCutoffFunction_exposer.def(
"setCutoff"
, setCutoff_function_value
, ( bp::arg("distance") ) );
}
{ //::SireMM::CLJCutoffFunction::setCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setCutoff_function_type )( ::SireUnits::Dimension::Length,::SireUnits::Dimension::Length ) ;
setCutoff_function_type setCutoff_function_value( &::SireMM::CLJCutoffFunction::setCutoff );
CLJCutoffFunction_exposer.def(
"setCutoff"
, setCutoff_function_value
, ( bp::arg("coulomb_cutoff"), bp::arg("lj_cutoff") ) );
}
{ //::SireMM::CLJCutoffFunction::setLJCutoff
typedef void ( ::SireMM::CLJCutoffFunction::*setLJCutoff_function_type )( ::SireUnits::Dimension::Length ) ;
setLJCutoff_function_type setLJCutoff_function_value( &::SireMM::CLJCutoffFunction::setLJCutoff );
CLJCutoffFunction_exposer.def(
"setLJCutoff"
, setLJCutoff_function_value
, ( bp::arg("distance") ) );
}
{ //::SireMM::CLJCutoffFunction::setProperty
typedef ::SireMM::CLJFunctionPtr ( ::SireMM::CLJCutoffFunction::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) const;
setProperty_function_type setProperty_function_value( &::SireMM::CLJCutoffFunction::setProperty );
CLJCutoffFunction_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("value") ) );
}
{ //::SireMM::CLJCutoffFunction::toString
typedef ::QString ( ::SireMM::CLJCutoffFunction::*toString_function_type )( ) const;
toString_function_type toString_function_value( &::SireMM::CLJCutoffFunction::toString );
CLJCutoffFunction_exposer.def(
"toString"
, toString_function_value );
}
{ //::SireMM::CLJCutoffFunction::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::CLJCutoffFunction::typeName );
CLJCutoffFunction_exposer.def(
"typeName"
, typeName_function_value );
}
CLJCutoffFunction_exposer.staticmethod( "typeName" );
CLJCutoffFunction_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::CLJCutoffFunction >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJCutoffFunction_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::CLJCutoffFunction >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJCutoffFunction_exposer.def( "__str__", &__str__< ::SireMM::CLJCutoffFunction > );
CLJCutoffFunction_exposer.def( "__repr__", &__str__< ::SireMM::CLJCutoffFunction > );
}
}
