void register_Center_class(){ { //::SireFF::Center typedef bp::class_< SireFF::Center, bp::bases< SireFF::Point, SireBase::Property > > Center_exposer_t; Center_exposer_t Center_exposer = Center_exposer_t( "Center", "This point returns the center of a view of a molecule, or group\nof molecules", bp::init< >("Constructor") ); bp::scope Center_scope( Center_exposer ); Center_exposer.def( bp::init< SireMol::MoleculeView const &, bp::optional< SireBase::PropertyMap const & > >(( bp::arg("molview"), bp::arg("map")=SireBase::PropertyMap() ), "Construct to get the center of the molecule view molview using the\npassed property map to find the required properties\nThrow: SireBase::missing_property\nThrow: SireError::invalid_cast\n") ); Center_exposer.def( bp::init< SireMol::Molecules const &, bp::optional< SireBase::PropertyMap const & > >(( bp::arg("molecules"), bp::arg("map")=SireBase::PropertyMap() ), "Construct to get the center of the molecules in molecules, using the\npassed property map to find the required properties\nThrow: SireBase::missing_property\nThrow: SireError::invalid_cast\n") ); Center_exposer.def( bp::init< SireFF::Center const & >(( bp::arg("other") ), "Copy constructor") ); { //::SireFF::Center::addForce typedef bool ( ::SireFF::Center::*addForce_function_type)( ::SireFF::MolForceTable &,::SireMaths::Vector const & ) const; addForce_function_type addForce_function_value( &::SireFF::Center::addForce ); Center_exposer.def( "addForce" , addForce_function_value , ( bp::arg("molforces"), bp::arg("force") ) , "Decompose the force force acting on this point from the\nmolecule whose forces are in molforces and add the\nforce onto the table" ); } { //::SireFF::Center::addForce typedef bool ( ::SireFF::Center::*addForce_function_type)( ::SireFF::ForceTable &,::SireMaths::Vector const & ) const; addForce_function_type addForce_function_value( &::SireFF::Center::addForce ); Center_exposer.def( "addForce" , addForce_function_value , ( bp::arg("forces"), bp::arg("force") ) , "Decompose the force force into the forces acting on\nthe molecules that contribute to this point and add those\nforces onto the table forces" ); } { //::SireFF::Center::contains typedef bool ( ::SireFF::Center::*contains_function_type)( ::SireMol::MolNum ) const; contains_function_type contains_function_value( &::SireFF::Center::contains ); Center_exposer.def( "contains" , contains_function_value , ( bp::arg("molnum") ) , "Return whether or not the molecule with number molnum is\nneeded to generate this point" ); } { //::SireFF::Center::contains typedef bool ( ::SireFF::Center::*contains_function_type)( ::SireMol::MolID const & ) const; contains_function_type contains_function_value( &::SireFF::Center::contains ); Center_exposer.def( "contains" , contains_function_value , ( bp::arg("molid") ) , "Return whether or not this molecule with ID molid is\nneeded to generate this point" ); } { //::SireFF::Center::isExtraMoleculePoint typedef bool ( ::SireFF::Center::*isExtraMoleculePoint_function_type)( ) const; isExtraMoleculePoint_function_type isExtraMoleculePoint_function_value( &::SireFF::Center::isExtraMoleculePoint ); Center_exposer.def( "isExtraMoleculePoint" , isExtraMoleculePoint_function_value , "Return whether or not this is an extramolecular point (it is independent\nof the coordinates of atoms in any molecule, i.e. it is just a point in space)" ); } { //::SireFF::Center::isInterMoleculePoint typedef bool ( ::SireFF::Center::*isInterMoleculePoint_function_type)( ) const; isInterMoleculePoint_function_type isInterMoleculePoint_function_value( &::SireFF::Center::isInterMoleculePoint ); Center_exposer.def( "isInterMoleculePoint" , isInterMoleculePoint_function_value , "Return whether or not this is an intermolecular point (it depends on\ncoordinates of atoms from than one molecule)" ); } { //::SireFF::Center::isIntraMoleculePoint typedef bool ( ::SireFF::Center::*isIntraMoleculePoint_function_type)( ) const; isIntraMoleculePoint_function_type isIntraMoleculePoint_function_value( &::SireFF::Center::isIntraMoleculePoint ); Center_exposer.def( "isIntraMoleculePoint" , isIntraMoleculePoint_function_value , "Return whether this is an intramolecular point (it depends on coordinates\nof atoms in just one molecule)" ); } { //::SireFF::Center::molecules typedef ::SireMol::Molecules ( ::SireFF::Center::*molecules_function_type)( ) const; molecules_function_type molecules_function_value( &::SireFF::Center::molecules ); Center_exposer.def( "molecules" , molecules_function_value , "Return all of the molecules used to generate this point" ); } { //::SireFF::Center::nMolecules typedef int ( ::SireFF::Center::*nMolecules_function_type)( ) const; nMolecules_function_type nMolecules_function_value( &::SireFF::Center::nMolecules ); Center_exposer.def( "nMolecules" , nMolecules_function_value , "Return the number of molecules needed to generate this point" ); } Center_exposer.def( bp::self != bp::self ); { //::SireFF::Center::operator= typedef ::SireFF::Center & ( ::SireFF::Center::*assign_function_type)( ::SireFF::Center const & ) ; assign_function_type assign_function_value( &::SireFF::Center::operator= ); Center_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() , "" ); } Center_exposer.def( bp::self == bp::self ); { //::SireFF::Center::setSpace typedef void ( ::SireFF::Center::*setSpace_function_type)( ::SireVol::Space const & ) ; setSpace_function_type setSpace_function_value( &::SireFF::Center::setSpace ); Center_exposer.def( "setSpace" , setSpace_function_value , ( bp::arg("space") ) , "Set the space - if there is more than one molecule, then this\npoint can only be used with a cartesian, non-periodic space" ); } { //::SireFF::Center::toString typedef ::QString ( ::SireFF::Center::*toString_function_type)( ) const; toString_function_type toString_function_value( &::SireFF::Center::toString ); Center_exposer.def( "toString" , toString_function_value , "Return a string representation" ); } { //::SireFF::Center::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireFF::Center::typeName ); Center_exposer.def( "typeName" , typeName_function_value , "" ); } { //::SireFF::Center::update typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::MoleculeData const & ) ; update_function_type update_function_value( &::SireFF::Center::update ); Center_exposer.def( "update" , update_function_value , ( bp::arg("moldata") ) , "Update the molecules used to create this point" ); } { //::SireFF::Center::update typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::Molecules const & ) ; update_function_type update_function_value( &::SireFF::Center::update ); Center_exposer.def( "update" , update_function_value , ( bp::arg("molecules") ) , "Update the molecules used to create this point" ); } { //::SireFF::Center::update typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::MoleculeGroup const & ) ; update_function_type update_function_value( &::SireFF::Center::update ); Center_exposer.def( "update" , update_function_value , ( bp::arg("molgroup") ) , "Update the molecules used to create this point" ); } { //::SireFF::Center::update typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::MolGroupsBase const & ) ; update_function_type update_function_value( &::SireFF::Center::update ); Center_exposer.def( "update" , update_function_value , ( bp::arg("molgroups") ) , "Update the molecules used to create this point" ); } { //::SireFF::Center::usesMoleculesIn typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireFF::ForceTable const & ) const; usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn ); Center_exposer.def( "usesMoleculesIn" , usesMoleculesIn_function_value , ( bp::arg("forcetable") ) , "Return whether or not this point uses data from any of the\nmolecules in the passed forcetable" ); } { //::SireFF::Center::usesMoleculesIn typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireMol::Molecules const & ) const; usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn ); Center_exposer.def( "usesMoleculesIn" , usesMoleculesIn_function_value , ( bp::arg("molecules") ) , "Return whether or not this point uses data from any of the\nmolecules in molecules" ); } { //::SireFF::Center::usesMoleculesIn typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireMol::MoleculeGroup const & ) const; usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn ); Center_exposer.def( "usesMoleculesIn" , usesMoleculesIn_function_value , ( bp::arg("molgroup") ) , "Return whether or not this point uses data from any of the\nmolecules in the group molgroup" ); } { //::SireFF::Center::usesMoleculesIn typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireMol::MolGroupsBase const & ) const; usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn ); Center_exposer.def( "usesMoleculesIn" , usesMoleculesIn_function_value , ( bp::arg("molgroups") ) , "Return whether or not this point uses data from any of the\nmolecules in the groups in molgroups" ); } { //::SireFF::Center::wouldUpdate typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::MoleculeData const & ) const; wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate ); Center_exposer.def( "wouldUpdate" , wouldUpdate_function_value , ( bp::arg("moldata") ) , "Return whether or not the passed molecule would change this point" ); } { //::SireFF::Center::wouldUpdate typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::Molecules const & ) const; wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate ); Center_exposer.def( "wouldUpdate" , wouldUpdate_function_value , ( bp::arg("molecules") ) , "Return whether or not the passed molecules would change this point" ); } { //::SireFF::Center::wouldUpdate typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::MoleculeGroup const & ) const; wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate ); Center_exposer.def( "wouldUpdate" , wouldUpdate_function_value , ( bp::arg("molgroup") ) , "Return whether or not the passed molecules would change this point" ); } { //::SireFF::Center::wouldUpdate typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::MolGroupsBase const & ) const; wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate ); Center_exposer.def( "wouldUpdate" , wouldUpdate_function_value , ( bp::arg("molgroups") ) , "Return whether or not the passed molecules would change this point" ); } Center_exposer.staticmethod( "typeName" ); Center_exposer.def( "__copy__", &__copy__); Center_exposer.def( "__deepcopy__", &__copy__); Center_exposer.def( "clone", &__copy__); Center_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::Center >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); Center_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::Center >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); Center_exposer.def( "__str__", &__str__< ::SireFF::Center > ); Center_exposer.def( "__repr__", &__str__< ::SireFF::Center > ); } }
void register_PointRef_class(){ { //::SireFF::PointRef typedef bp::class_< SireFF::PointRef > PointRef_exposer_t; PointRef_exposer_t PointRef_exposer = PointRef_exposer_t( "PointRef", bp::init< SireMol::Atom const & >(( bp::arg("atom") )) ); bp::scope PointRef_scope( PointRef_exposer ); PointRef_exposer.def( bp::init< SireMaths::Vector const & >(( bp::arg("point") )) ); PointRef_exposer.def( bp::init< SireFF::Point const & >(( bp::arg("point") )) ); PointRef_exposer.def( bp::init< SireFF::PointPtr const & >(( bp::arg("point") )) ); { //::SireFF::PointRef::addForce typedef bool ( ::SireFF::PointRef::*addForce_function_type )( ::SireFF::MolForceTable &,::SireMaths::Vector const & ) const; addForce_function_type addForce_function_value( &::SireFF::PointRef::addForce ); PointRef_exposer.def( "addForce" , addForce_function_value , ( bp::arg("molforces"), bp::arg("force") ) ); } { //::SireFF::PointRef::addForce typedef bool ( ::SireFF::PointRef::*addForce_function_type )( ::SireFF::ForceTable &,::SireMaths::Vector const & ) const; addForce_function_type addForce_function_value( &::SireFF::PointRef::addForce ); PointRef_exposer.def( "addForce" , addForce_function_value , ( bp::arg("forces"), bp::arg("force") ) ); } { //::SireFF::PointRef::operator() typedef ::SireMaths::Vector const & ( ::SireFF::PointRef::*__call___function_type )( ) const; __call___function_type __call___function_value( &::SireFF::PointRef::operator() ); PointRef_exposer.def( "__call__" , __call___function_value , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireFF::PointRef::point typedef ::SireMaths::Vector const & ( ::SireFF::PointRef::*point_function_type )( ) const; point_function_type point_function_value( &::SireFF::PointRef::point ); PointRef_exposer.def( "point" , point_function_value , bp::return_value_policy< bp::copy_const_reference >() ); } PointRef_exposer.def( "__copy__", &__copy__); PointRef_exposer.def( "__deepcopy__", &__copy__); PointRef_exposer.def( "clone", &__copy__); PointRef_exposer.def( "__str__", &pvt_get_name); PointRef_exposer.def( "__repr__", &pvt_get_name); } }