void register_TestFF_class(){
{ //::SireMM::TestFF
typedef bp::class_< SireMM::TestFF > TestFF_exposer_t;
TestFF_exposer_t TestFF_exposer = TestFF_exposer_t( "TestFF", "This is a simple forcefield that is designed to let me test new\nways of calculating energies before rolling out the new design\nto the rest of Sire\n\nAuthor: Christopher Woods\n", bp::init< >("") );
bp::scope TestFF_scope( TestFF_exposer );
TestFF_exposer.def( bp::init< SireMM::TestFF const & >(( bp::arg("other") ), "") );
{ //::SireMM::TestFF::add
typedef void ( ::SireMM::TestFF::*add_function_type)( ::SireMol::Molecules const & ) ;
add_function_type add_function_value( &::SireMM::TestFF::add );
TestFF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molecules") )
, "" );
}
{ //::SireMM::TestFF::addFixedAtoms
typedef void ( ::SireMM::TestFF::*addFixedAtoms_function_type)( ::SireMol::Molecules const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::TestFF::addFixedAtoms );
TestFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("molecules") )
, "" );
}
{ //::SireMM::TestFF::calculateEnergy
typedef void ( ::SireMM::TestFF::*calculateEnergy_function_type)( ) ;
calculateEnergy_function_type calculateEnergy_function_value( &::SireMM::TestFF::calculateEnergy );
TestFF_exposer.def(
"calculateEnergy"
, calculateEnergy_function_value
, "" );
}
{ //::SireMM::TestFF::operator=
typedef ::SireMM::TestFF & ( ::SireMM::TestFF::*assign_function_type)( ::SireMM::TestFF const & ) ;
assign_function_type assign_function_value( &::SireMM::TestFF::operator= );
TestFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
{ //::SireMM::TestFF::setCutoff
typedef void ( ::SireMM::TestFF::*setCutoff_function_type)( ::SireUnits::Dimension::Length,::SireUnits::Dimension::Length ) ;
setCutoff_function_type setCutoff_function_value( &::SireMM::TestFF::setCutoff );
TestFF_exposer.def(
"setCutoff"
, setCutoff_function_value
, ( bp::arg("coul_cutoff"), bp::arg("lj_cutoff") )
, "" );
}
TestFF_exposer.def( "__copy__", &__copy__);
TestFF_exposer.def( "__deepcopy__", &__copy__);
TestFF_exposer.def( "clone", &__copy__);
TestFF_exposer.def( "__str__", &pvt_get_name);
TestFF_exposer.def( "__repr__", &pvt_get_name);
}
}
void register_InterFF_class(){
{ //::SireMM::InterFF
typedef bp::class_< SireMM::InterFF, bp::bases< SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > InterFF_exposer_t;
InterFF_exposer_t InterFF_exposer = InterFF_exposer_t( "InterFF", bp::init< >() );
bp::scope InterFF_scope( InterFF_exposer );
InterFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) );
InterFF_exposer.def( bp::init< SireMM::InterFF const & >(( bp::arg("other") )) );
{ //::SireMM::InterFF::accept
typedef void ( ::SireMM::InterFF::*accept_function_type )( ) ;
accept_function_type accept_function_value( &::SireMM::InterFF::accept );
InterFF_exposer.def(
"accept"
, accept_function_value );
}
{ //::SireMM::InterFF::addFixedAtoms
typedef void ( ::SireMM::InterFF::*addFixedAtoms_function_type )( ::SireMol::MoleculeView const &,::SireBase::PropertyMap const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::InterFF::addFixedAtoms );
InterFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("molecule"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMM::InterFF::addFixedAtoms
typedef void ( ::SireMM::InterFF::*addFixedAtoms_function_type )( ::SireMol::Molecules const &,::SireBase::PropertyMap const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::InterFF::addFixedAtoms );
InterFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("molecules"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMM::InterFF::addFixedAtoms
typedef void ( ::SireMM::InterFF::*addFixedAtoms_function_type )( ::SireMM::CLJAtoms const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::InterFF::addFixedAtoms );
InterFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("atoms") ) );
}
{ //::SireMM::InterFF::cljFunction
typedef ::SireMM::CLJFunction const & ( ::SireMM::InterFF::*cljFunction_function_type )( ) const;
cljFunction_function_type cljFunction_function_value( &::SireMM::InterFF::cljFunction );
InterFF_exposer.def(
"cljFunction"
, cljFunction_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::InterFF::cljFunction
typedef ::SireMM::CLJFunction const & ( ::SireMM::InterFF::*cljFunction_function_type )( ::QString ) const;
cljFunction_function_type cljFunction_function_value( &::SireMM::InterFF::cljFunction );
InterFF_exposer.def(
"cljFunction"
, cljFunction_function_value
, ( bp::arg("key") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::InterFF::cljFunctionKeys
typedef ::QStringList ( ::SireMM::InterFF::*cljFunctionKeys_function_type )( ) const;
cljFunctionKeys_function_type cljFunctionKeys_function_value( &::SireMM::InterFF::cljFunctionKeys );
InterFF_exposer.def(
"cljFunctionKeys"
, cljFunctionKeys_function_value );
}
{ //::SireMM::InterFF::cljFunctions
typedef ::QHash< QString, SireBase::PropPtr< SireMM::CLJFunction > > ( ::SireMM::InterFF::*cljFunctions_function_type )( ) const;
cljFunctions_function_type cljFunctions_function_value( &::SireMM::InterFF::cljFunctions );
InterFF_exposer.def(
"cljFunctions"
, cljFunctions_function_value );
}
{ //::SireMM::InterFF::components
typedef ::SireMM::MultiCLJComponent const & ( ::SireMM::InterFF::*components_function_type )( ) const;
components_function_type components_function_value( &::SireMM::InterFF::components );
InterFF_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::InterFF::containsProperty
typedef bool ( ::SireMM::InterFF::*containsProperty_function_type )( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::InterFF::containsProperty );
InterFF_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") ) );
}
{ //::SireMM::InterFF::disableGrid
typedef void ( ::SireMM::InterFF::*disableGrid_function_type )( ) ;
disableGrid_function_type disableGrid_function_value( &::SireMM::InterFF::disableGrid );
InterFF_exposer.def(
"disableGrid"
, disableGrid_function_value );
}
{ //::SireMM::InterFF::disableParallelCalculation
typedef void ( ::SireMM::InterFF::*disableParallelCalculation_function_type )( ) ;
disableParallelCalculation_function_type disableParallelCalculation_function_value( &::SireMM::InterFF::disableParallelCalculation );
InterFF_exposer.def(
"disableParallelCalculation"
, disableParallelCalculation_function_value );
}
{ //::SireMM::InterFF::disableReproducibleCalculation
typedef void ( ::SireMM::InterFF::*disableReproducibleCalculation_function_type )( ) ;
disableReproducibleCalculation_function_type disableReproducibleCalculation_function_value( &::SireMM::InterFF::disableReproducibleCalculation );
InterFF_exposer.def(
"disableReproducibleCalculation"
, disableReproducibleCalculation_function_value );
}
{ //::SireMM::InterFF::enableGrid
typedef void ( ::SireMM::InterFF::*enableGrid_function_type )( ) ;
enableGrid_function_type enableGrid_function_value( &::SireMM::InterFF::enableGrid );
InterFF_exposer.def(
"enableGrid"
, enableGrid_function_value );
}
{ //::SireMM::InterFF::enableParallelCalculation
typedef void ( ::SireMM::InterFF::*enableParallelCalculation_function_type )( ) ;
enableParallelCalculation_function_type enableParallelCalculation_function_value( &::SireMM::InterFF::enableParallelCalculation );
InterFF_exposer.def(
"enableParallelCalculation"
, enableParallelCalculation_function_value );
}
{ //::SireMM::InterFF::enableReproducibleCalculation
typedef void ( ::SireMM::InterFF::*enableReproducibleCalculation_function_type )( ) ;
enableReproducibleCalculation_function_type enableReproducibleCalculation_function_value( &::SireMM::InterFF::enableReproducibleCalculation );
InterFF_exposer.def(
"enableReproducibleCalculation"
, enableReproducibleCalculation_function_value );
}
{ //::SireMM::InterFF::fixedOnly
typedef bool ( ::SireMM::InterFF::*fixedOnly_function_type )( ) const;
fixedOnly_function_type fixedOnly_function_value( &::SireMM::InterFF::fixedOnly );
InterFF_exposer.def(
"fixedOnly"
, fixedOnly_function_value );
}
{ //::SireMM::InterFF::grid
typedef ::SireVol::GridInfo ( ::SireMM::InterFF::*grid_function_type )( ) const;
grid_function_type grid_function_value( &::SireMM::InterFF::grid );
InterFF_exposer.def(
"grid"
, grid_function_value );
}
{ //::SireMM::InterFF::gridBuffer
typedef ::SireUnits::Dimension::Length ( ::SireMM::InterFF::*gridBuffer_function_type )( ) const;
gridBuffer_function_type gridBuffer_function_value( &::SireMM::InterFF::gridBuffer );
InterFF_exposer.def(
"gridBuffer"
, gridBuffer_function_value );
}
{ //::SireMM::InterFF::gridSpacing
typedef ::SireUnits::Dimension::Length ( ::SireMM::InterFF::*gridSpacing_function_type )( ) const;
gridSpacing_function_type gridSpacing_function_value( &::SireMM::InterFF::gridSpacing );
InterFF_exposer.def(
"gridSpacing"
, gridSpacing_function_value );
}
{ //::SireMM::InterFF::mustNowRecalculateFromScratch
typedef void ( ::SireMM::InterFF::*mustNowRecalculateFromScratch_function_type )( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::InterFF::mustNowRecalculateFromScratch );
InterFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value );
}
{ //::SireMM::InterFF::nCLJFunctions
typedef int ( ::SireMM::InterFF::*nCLJFunctions_function_type )( ) const;
nCLJFunctions_function_type nCLJFunctions_function_value( &::SireMM::InterFF::nCLJFunctions );
InterFF_exposer.def(
"nCLJFunctions"
, nCLJFunctions_function_value );
}
{ //::SireMM::InterFF::needsAccepting
typedef bool ( ::SireMM::InterFF::*needsAccepting_function_type )( ) const;
needsAccepting_function_type needsAccepting_function_value( &::SireMM::InterFF::needsAccepting );
InterFF_exposer.def(
"needsAccepting"
, needsAccepting_function_value );
}
InterFF_exposer.def( bp::self != bp::self );
{ //::SireMM::InterFF::operator=
typedef ::SireMM::InterFF & ( ::SireMM::InterFF::*assign_function_type )( ::SireMM::InterFF const & ) ;
assign_function_type assign_function_value( &::SireMM::InterFF::operator= );
InterFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
InterFF_exposer.def( bp::self == bp::self );
{ //::SireMM::InterFF::properties
typedef ::SireBase::Properties const & ( ::SireMM::InterFF::*properties_function_type )( ) const;
properties_function_type properties_function_value( &::SireMM::InterFF::properties );
InterFF_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMM::InterFF::property
typedef ::SireBase::Property const & ( ::SireMM::InterFF::*property_function_type )( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::InterFF::property );
InterFF_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::InterFF::removeAllCLJFunctions
typedef void ( ::SireMM::InterFF::*removeAllCLJFunctions_function_type )( ) ;
removeAllCLJFunctions_function_type removeAllCLJFunctions_function_value( &::SireMM::InterFF::removeAllCLJFunctions );
InterFF_exposer.def(
"removeAllCLJFunctions"
, removeAllCLJFunctions_function_value );
}
{ //::SireMM::InterFF::removeCLJFunctionAt
typedef void ( ::SireMM::InterFF::*removeCLJFunctionAt_function_type )( ::QString ) ;
removeCLJFunctionAt_function_type removeCLJFunctionAt_function_value( &::SireMM::InterFF::removeCLJFunctionAt );
InterFF_exposer.def(
"removeCLJFunctionAt"
, removeCLJFunctionAt_function_value
, ( bp::arg("key") ) );
}
{ //::SireMM::InterFF::setCLJFunction
typedef void ( ::SireMM::InterFF::*setCLJFunction_function_type )( ::SireMM::CLJFunction const & ) ;
setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::InterFF::setCLJFunction );
InterFF_exposer.def(
"setCLJFunction"
, setCLJFunction_function_value
, ( bp::arg("cljfunc") ) );
}
{ //::SireMM::InterFF::setCLJFunction
typedef void ( ::SireMM::InterFF::*setCLJFunction_function_type )( ::QString,::SireMM::CLJFunction const & ) ;
setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::InterFF::setCLJFunction );
InterFF_exposer.def(
"setCLJFunction"
, setCLJFunction_function_value
, ( bp::arg("key"), bp::arg("cljfunc") ) );
}
{ //::SireMM::InterFF::setFixedAtoms
typedef void ( ::SireMM::InterFF::*setFixedAtoms_function_type )( ::SireMol::MoleculeView const &,::SireBase::PropertyMap const & ) ;
setFixedAtoms_function_type setFixedAtoms_function_value( &::SireMM::InterFF::setFixedAtoms );
InterFF_exposer.def(
"setFixedAtoms"
, setFixedAtoms_function_value
, ( bp::arg("molecule"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMM::InterFF::setFixedAtoms
typedef void ( ::SireMM::InterFF::*setFixedAtoms_function_type )( ::SireMol::Molecules const &,::SireBase::PropertyMap const & ) ;
setFixedAtoms_function_type setFixedAtoms_function_value( &::SireMM::InterFF::setFixedAtoms );
InterFF_exposer.def(
"setFixedAtoms"
, setFixedAtoms_function_value
, ( bp::arg("molecules"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMM::InterFF::setFixedAtoms
typedef void ( ::SireMM::InterFF::*setFixedAtoms_function_type )( ::SireMM::CLJAtoms const & ) ;
setFixedAtoms_function_type setFixedAtoms_function_value( &::SireMM::InterFF::setFixedAtoms );
InterFF_exposer.def(
"setFixedAtoms"
, setFixedAtoms_function_value
, ( bp::arg("atoms") ) );
}
{ //::SireMM::InterFF::setFixedOnly
typedef void ( ::SireMM::InterFF::*setFixedOnly_function_type )( bool ) ;
setFixedOnly_function_type setFixedOnly_function_value( &::SireMM::InterFF::setFixedOnly );
InterFF_exposer.def(
"setFixedOnly"
, setFixedOnly_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::InterFF::setGridBuffer
typedef void ( ::SireMM::InterFF::*setGridBuffer_function_type )( ::SireUnits::Dimension::Length ) ;
setGridBuffer_function_type setGridBuffer_function_value( &::SireMM::InterFF::setGridBuffer );
InterFF_exposer.def(
"setGridBuffer"
, setGridBuffer_function_value
, ( bp::arg("buffer") ) );
}
{ //::SireMM::InterFF::setGridSpacing
typedef void ( ::SireMM::InterFF::*setGridSpacing_function_type )( ::SireUnits::Dimension::Length ) ;
setGridSpacing_function_type setGridSpacing_function_value( &::SireMM::InterFF::setGridSpacing );
InterFF_exposer.def(
"setGridSpacing"
, setGridSpacing_function_value
, ( bp::arg("spacing") ) );
}
{ //::SireMM::InterFF::setProperty
typedef bool ( ::SireMM::InterFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireMM::InterFF::setProperty );
InterFF_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") ) );
}
{ //::SireMM::InterFF::setUseGrid
typedef void ( ::SireMM::InterFF::*setUseGrid_function_type )( bool ) ;
setUseGrid_function_type setUseGrid_function_value( &::SireMM::InterFF::setUseGrid );
InterFF_exposer.def(
"setUseGrid"
, setUseGrid_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::InterFF::setUseParallelCalculation
typedef void ( ::SireMM::InterFF::*setUseParallelCalculation_function_type )( bool ) ;
setUseParallelCalculation_function_type setUseParallelCalculation_function_value( &::SireMM::InterFF::setUseParallelCalculation );
InterFF_exposer.def(
"setUseParallelCalculation"
, setUseParallelCalculation_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::InterFF::setUseReproducibleCalculation
typedef void ( ::SireMM::InterFF::*setUseReproducibleCalculation_function_type )( bool ) ;
setUseReproducibleCalculation_function_type setUseReproducibleCalculation_function_value( &::SireMM::InterFF::setUseReproducibleCalculation );
InterFF_exposer.def(
"setUseReproducibleCalculation"
, setUseReproducibleCalculation_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::InterFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::InterFF::typeName );
InterFF_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireMM::InterFF::usesGrid
typedef bool ( ::SireMM::InterFF::*usesGrid_function_type )( ) const;
usesGrid_function_type usesGrid_function_value( &::SireMM::InterFF::usesGrid );
InterFF_exposer.def(
"usesGrid"
, usesGrid_function_value );
}
{ //::SireMM::InterFF::usesParallelCalculation
typedef bool ( ::SireMM::InterFF::*usesParallelCalculation_function_type )( ) const;
usesParallelCalculation_function_type usesParallelCalculation_function_value( &::SireMM::InterFF::usesParallelCalculation );
InterFF_exposer.def(
"usesParallelCalculation"
, usesParallelCalculation_function_value );
}
{ //::SireMM::InterFF::usesReproducibleCalculation
typedef bool ( ::SireMM::InterFF::*usesReproducibleCalculation_function_type )( ) const;
usesReproducibleCalculation_function_type usesReproducibleCalculation_function_value( &::SireMM::InterFF::usesReproducibleCalculation );
InterFF_exposer.def(
"usesReproducibleCalculation"
, usesReproducibleCalculation_function_value );
}
{ //::SireMM::InterFF::what
typedef char const * ( ::SireMM::InterFF::*what_function_type )( ) const;
what_function_type what_function_value( &::SireMM::InterFF::what );
InterFF_exposer.def(
"what"
, what_function_value );
}
InterFF_exposer.staticmethod( "typeName" );
InterFF_exposer.def( "__copy__", &__copy__);
InterFF_exposer.def( "__deepcopy__", &__copy__);
InterFF_exposer.def( "clone", &__copy__);
InterFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::InterFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
InterFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::InterFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
InterFF_exposer.def( "__str__", &__str__< ::SireMM::InterFF > );
InterFF_exposer.def( "__repr__", &__str__< ::SireMM::InterFF > );
InterFF_exposer.def( "__len__", &__len_count< ::SireMM::InterFF > );
}
}
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_TestFF_class(){
{ //::SireMM::TestFF
typedef bp::class_< SireMM::TestFF > TestFF_exposer_t;
TestFF_exposer_t TestFF_exposer = TestFF_exposer_t( "TestFF", bp::init< >() );
bp::scope TestFF_scope( TestFF_exposer );
TestFF_exposer.def( bp::init< SireMM::TestFF const & >(( bp::arg("other") )) );
{ //::SireMM::TestFF::add
typedef void ( ::SireMM::TestFF::*add_function_type )( ::SireMol::Molecules const & ) ;
add_function_type add_function_value( &::SireMM::TestFF::add );
TestFF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molecules") ) );
}
{ //::SireMM::TestFF::addFixedAtoms
typedef void ( ::SireMM::TestFF::*addFixedAtoms_function_type )( ::SireMol::Molecules const & ) ;
addFixedAtoms_function_type addFixedAtoms_function_value( &::SireMM::TestFF::addFixedAtoms );
TestFF_exposer.def(
"addFixedAtoms"
, addFixedAtoms_function_value
, ( bp::arg("molecules") ) );
}
{ //::SireMM::TestFF::calculateEnergy
typedef void ( ::SireMM::TestFF::*calculateEnergy_function_type )( ) ;
calculateEnergy_function_type calculateEnergy_function_value( &::SireMM::TestFF::calculateEnergy );
TestFF_exposer.def(
"calculateEnergy"
, calculateEnergy_function_value );
}
{ //::SireMM::TestFF::operator=
typedef ::SireMM::TestFF & ( ::SireMM::TestFF::*assign_function_type )( ::SireMM::TestFF const & ) ;
assign_function_type assign_function_value( &::SireMM::TestFF::operator= );
TestFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
{ //::SireMM::TestFF::setCutoff
typedef void ( ::SireMM::TestFF::*setCutoff_function_type )( ::SireUnits::Dimension::Length,::SireUnits::Dimension::Length ) ;
setCutoff_function_type setCutoff_function_value( &::SireMM::TestFF::setCutoff );
TestFF_exposer.def(
"setCutoff"
, setCutoff_function_value
, ( bp::arg("coul_cutoff"), bp::arg("lj_cutoff") ) );
}
TestFF_exposer.def( "__copy__", &__copy__);
TestFF_exposer.def( "__deepcopy__", &__copy__);
TestFF_exposer.def( "clone", &__copy__);
TestFF_exposer.def( "__str__", &pvt_get_name);
TestFF_exposer.def( "__repr__", &pvt_get_name);
}
}
