void register_ImproperSymbols_class(){ { //::SireMM::ImproperSymbols typedef bp::class_< SireMM::ImproperSymbols, bp::bases< SireMM::InternalSymbolsBase > > ImproperSymbols_exposer_t; ImproperSymbols_exposer_t ImproperSymbols_exposer = ImproperSymbols_exposer_t( "ImproperSymbols", bp::init< >() ); bp::scope ImproperSymbols_scope( ImproperSymbols_exposer ); { //::SireMM::ImproperSymbols::phi typedef ::SireCAS::Symbol const & ( ::SireMM::ImproperSymbols::*phi_function_type )( ) const; phi_function_type phi_function_value( &::SireMM::ImproperSymbols::phi ); ImproperSymbols_exposer.def( "phi" , phi_function_value , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireMM::ImproperSymbols::theta typedef ::SireCAS::Symbol const & ( ::SireMM::ImproperSymbols::*theta_function_type )( ) const; theta_function_type theta_function_value( &::SireMM::ImproperSymbols::theta ); ImproperSymbols_exposer.def( "theta" , theta_function_value , bp::return_value_policy<bp::clone_const_reference>() ); } ImproperSymbols_exposer.def( "__copy__", &__copy__); ImproperSymbols_exposer.def( "__deepcopy__", &__copy__); ImproperSymbols_exposer.def( "clone", &__copy__); ImproperSymbols_exposer.def( "__str__", &pvt_get_name); ImproperSymbols_exposer.def( "__repr__", &pvt_get_name); } }
void register_DihedralRestraint_class(){ { //::SireMM::DihedralRestraint typedef bp::class_< SireMM::DihedralRestraint, bp::bases< SireMM::Restraint3D, SireMM::Restraint, SireBase::Property > > DihedralRestraint_exposer_t; DihedralRestraint_exposer_t DihedralRestraint_exposer = DihedralRestraint_exposer_t( "DihedralRestraint", "This is a restraint that operates on the dihedral angle between\nfour SireMM::Point objects (e.g. four atoms in a molecule)\n\nAuthor: Christopher Woods\n", bp::init< >("Constructor") ); bp::scope DihedralRestraint_scope( DihedralRestraint_exposer ); DihedralRestraint_exposer.def( bp::init< SireFF::PointRef const &, SireFF::PointRef const &, SireFF::PointRef const &, SireFF::PointRef const &, SireCAS::Expression const & >(( bp::arg("point0"), bp::arg("point1"), bp::arg("point2"), bp::arg("point3"), bp::arg("restraint") ), "Construct a restraint that acts on the angle within the\nthree points point0, point1 and point2 (theta == a(012)),\nrestraining the angle within these points using the expression\nrestraint") ); DihedralRestraint_exposer.def( bp::init< SireFF::PointRef const &, SireFF::PointRef const &, SireFF::PointRef const &, SireFF::PointRef const &, SireCAS::Expression const &, SireCAS::Values const & >(( bp::arg("point0"), bp::arg("point1"), bp::arg("point2"), bp::arg("point3"), bp::arg("restraint"), bp::arg("values") ), "Construct a restraint that acts on the angle within the\nthree points point0, point1 and point2 (theta == a(012)),\nrestraining the angle within these points using the expression\nrestraint") ); DihedralRestraint_exposer.def( bp::init< SireMM::DihedralRestraint const & >(( bp::arg("other") ), "Copy constructor") ); { //::SireMM::DihedralRestraint::builtinSymbols typedef ::SireCAS::Symbols ( ::SireMM::DihedralRestraint::*builtinSymbols_function_type)( ) const; builtinSymbols_function_type builtinSymbols_function_value( &::SireMM::DihedralRestraint::builtinSymbols ); DihedralRestraint_exposer.def( "builtinSymbols" , builtinSymbols_function_value , "Return the built-in symbols for this restraint" ); } { //::SireMM::DihedralRestraint::builtinValues typedef ::SireCAS::Values ( ::SireMM::DihedralRestraint::*builtinValues_function_type)( ) const; builtinValues_function_type builtinValues_function_value( &::SireMM::DihedralRestraint::builtinValues ); DihedralRestraint_exposer.def( "builtinValues" , builtinValues_function_value , "Return the values of the built-in symbols of this restraint" ); } { //::SireMM::DihedralRestraint::contains typedef bool ( ::SireMM::DihedralRestraint::*contains_function_type)( ::SireMol::MolNum ) const; contains_function_type contains_function_value( &::SireMM::DihedralRestraint::contains ); DihedralRestraint_exposer.def( "contains" , contains_function_value , ( bp::arg("molnum") ) , "Return whether or not this restraint affects the molecule\nwith number molnum" ); } { //::SireMM::DihedralRestraint::contains typedef bool ( ::SireMM::DihedralRestraint::*contains_function_type)( ::SireMol::MolID const & ) const; contains_function_type contains_function_value( &::SireMM::DihedralRestraint::contains ); DihedralRestraint_exposer.def( "contains" , contains_function_value , ( bp::arg("molid") ) , "Return whether or not this restraint affects the molecule\nwith ID molid" ); } { //::SireMM::DihedralRestraint::differentialRestraintFunction typedef ::SireCAS::Expression const & ( ::SireMM::DihedralRestraint::*differentialRestraintFunction_function_type)( ) const; differentialRestraintFunction_function_type differentialRestraintFunction_function_value( &::SireMM::DihedralRestraint::differentialRestraintFunction ); DihedralRestraint_exposer.def( "differentialRestraintFunction" , differentialRestraintFunction_function_value , bp::return_value_policy< bp::copy_const_reference >() , "Return the function used to calculate the restraint force" ); } { //::SireMM::DihedralRestraint::differentiate typedef ::SireMM::RestraintPtr ( ::SireMM::DihedralRestraint::*differentiate_function_type)( ::SireCAS::Symbol const & ) const; differentiate_function_type differentiate_function_value( &::SireMM::DihedralRestraint::differentiate ); DihedralRestraint_exposer.def( "differentiate" , differentiate_function_value , ( bp::arg("symbol") ) , "Return the differential of this restraint with respect to\nthe symbol symbol\nThrow: SireCAS::unavailable_differential\n" ); } { //::SireMM::DihedralRestraint::force typedef void ( ::SireMM::DihedralRestraint::*force_function_type)( ::SireFF::MolForceTable &,double ) const; force_function_type force_function_value( &::SireMM::DihedralRestraint::force ); DihedralRestraint_exposer.def( "force" , force_function_value , ( bp::arg("forcetable"), bp::arg("scale_force")=1 ) , "Calculate the force acting on the molecule in the forcetable forcetable\ncaused by this restraint, and add it on to the forcetable scaled by\nscale_force" ); } { //::SireMM::DihedralRestraint::force typedef void ( ::SireMM::DihedralRestraint::*force_function_type)( ::SireFF::ForceTable &,double ) const; force_function_type force_function_value( &::SireMM::DihedralRestraint::force ); DihedralRestraint_exposer.def( "force" , force_function_value , ( bp::arg("forcetable"), bp::arg("scale_force")=1 ) , "Calculate the force acting on the molecules in the forcetable forcetable\ncaused by this restraint, and add it on to the forcetable scaled by\nscale_force" ); } { //::SireMM::DihedralRestraint::halfHarmonic typedef ::SireMM::DihedralRestraint ( *halfHarmonic_function_type )( ::SireFF::PointRef const &,::SireFF::PointRef const &,::SireFF::PointRef const &,::SireFF::PointRef const &,::SireUnits::Dimension::Angle const &,::SireMM::HarmonicAngleForceConstant const & ); halfHarmonic_function_type halfHarmonic_function_value( &::SireMM::DihedralRestraint::halfHarmonic ); DihedralRestraint_exposer.def( "halfHarmonic" , halfHarmonic_function_value , ( bp::arg("point0"), bp::arg("point1"), bp::arg("point2"), bp::arg("point3"), bp::arg("angle"), bp::arg("force_constant") ) , "Return a distance restraint that applied a half-harmonic potential\nbetween the points point0 and point1 above a distance distance\nusing a force constant force_constant" ); } { //::SireMM::DihedralRestraint::harmonic typedef ::SireMM::DihedralRestraint ( *harmonic_function_type )( ::SireFF::PointRef const &,::SireFF::PointRef const &,::SireFF::PointRef const &,::SireFF::PointRef const &,::SireMM::HarmonicAngleForceConstant const & ); harmonic_function_type harmonic_function_value( &::SireMM::DihedralRestraint::harmonic ); DihedralRestraint_exposer.def( "harmonic" , harmonic_function_value , ( bp::arg("point0"), bp::arg("point1"), bp::arg("point2"), bp::arg("point3"), bp::arg("force_constant") ) , "Return a distance restraint that applies a harmonic potential between\nthe points point0 and point1 using a force constant force_constant" ); } { //::SireMM::DihedralRestraint::molecules typedef ::SireMol::Molecules ( ::SireMM::DihedralRestraint::*molecules_function_type)( ) const; molecules_function_type molecules_function_value( &::SireMM::DihedralRestraint::molecules ); DihedralRestraint_exposer.def( "molecules" , molecules_function_value , "Return the molecules used in this restraint" ); } { //::SireMM::DihedralRestraint::nPoints typedef int ( ::SireMM::DihedralRestraint::*nPoints_function_type)( ) const; nPoints_function_type nPoints_function_value( &::SireMM::DihedralRestraint::nPoints ); DihedralRestraint_exposer.def( "nPoints" , nPoints_function_value , "This restraint involves four points" ); } DihedralRestraint_exposer.def( bp::self != bp::self ); { //::SireMM::DihedralRestraint::operator= typedef ::SireMM::DihedralRestraint & ( ::SireMM::DihedralRestraint::*assign_function_type)( ::SireMM::DihedralRestraint const & ) ; assign_function_type assign_function_value( &::SireMM::DihedralRestraint::operator= ); DihedralRestraint_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() , "" ); } DihedralRestraint_exposer.def( bp::self == bp::self ); { //::SireMM::DihedralRestraint::phi typedef ::SireCAS::Symbol const & ( *phi_function_type )( ); phi_function_type phi_function_value( &::SireMM::DihedralRestraint::phi ); DihedralRestraint_exposer.def( "phi" , phi_function_value , bp::return_value_policy<bp::clone_const_reference>() , "Return the symbol that represents the dihedral angle between the points (phi)" ); } { //::SireMM::DihedralRestraint::point typedef ::SireFF::Point const & ( ::SireMM::DihedralRestraint::*point_function_type)( int ) const; point_function_type point_function_value( &::SireMM::DihedralRestraint::point ); DihedralRestraint_exposer.def( "point" , point_function_value , ( bp::arg("i") ) , bp::return_value_policy<bp::clone_const_reference>() , "Return the ith point" ); } { //::SireMM::DihedralRestraint::point0 typedef ::SireFF::Point const & ( ::SireMM::DihedralRestraint::*point0_function_type)( ) const; point0_function_type point0_function_value( &::SireMM::DihedralRestraint::point0 ); DihedralRestraint_exposer.def( "point0" , point0_function_value , bp::return_value_policy<bp::clone_const_reference>() , "Return the first point" ); } { //::SireMM::DihedralRestraint::point1 typedef ::SireFF::Point const & ( ::SireMM::DihedralRestraint::*point1_function_type)( ) const; point1_function_type point1_function_value( &::SireMM::DihedralRestraint::point1 ); DihedralRestraint_exposer.def( "point1" , point1_function_value , bp::return_value_policy<bp::clone_const_reference>() , "Return the second point" ); } { //::SireMM::DihedralRestraint::point2 typedef ::SireFF::Point const & ( ::SireMM::DihedralRestraint::*point2_function_type)( ) const; point2_function_type point2_function_value( &::SireMM::DihedralRestraint::point2 ); DihedralRestraint_exposer.def( "point2" , point2_function_value , bp::return_value_policy<bp::clone_const_reference>() , "Return the third point" ); } { //::SireMM::DihedralRestraint::point3 typedef ::SireFF::Point const & ( ::SireMM::DihedralRestraint::*point3_function_type)( ) const; point3_function_type point3_function_value( &::SireMM::DihedralRestraint::point3 ); DihedralRestraint_exposer.def( "point3" , point3_function_value , bp::return_value_policy<bp::clone_const_reference>() , "Return the fourth point" ); } { //::SireMM::DihedralRestraint::setSpace typedef void ( ::SireMM::DihedralRestraint::*setSpace_function_type)( ::SireVol::Space const & ) ; setSpace_function_type setSpace_function_value( &::SireMM::DihedralRestraint::setSpace ); DihedralRestraint_exposer.def( "setSpace" , setSpace_function_value , ( bp::arg("space") ) , "Set the space used to evaluate the energy of this restraint\nThrow: SireVol::incompatible_space\n" ); } { //::SireMM::DihedralRestraint::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMM::DihedralRestraint::typeName ); DihedralRestraint_exposer.def( "typeName" , typeName_function_value , "" ); } { //::SireMM::DihedralRestraint::update typedef void ( ::SireMM::DihedralRestraint::*update_function_type)( ::SireMol::MoleculeData const & ) ; update_function_type update_function_value( &::SireMM::DihedralRestraint::update ); DihedralRestraint_exposer.def( "update" , update_function_value , ( bp::arg("moldata") ) , "Update the points of this restraint using new molecule data from moldata\nThrow: SireBase::missing_property\nThrow: SireError::invalid_cast\nThrow: SireError::incompatible_error\n" ); } { //::SireMM::DihedralRestraint::update typedef void ( ::SireMM::DihedralRestraint::*update_function_type)( ::SireMol::Molecules const & ) ; update_function_type update_function_value( &::SireMM::DihedralRestraint::update ); DihedralRestraint_exposer.def( "update" , update_function_value , ( bp::arg("molecules") ) , "Update the points of this restraint using new molecule data from molecules\nThrow: SireBase::missing_property\nThrow: SireError::invalid_cast\nThrow: SireError::incompatible_error\n" ); } { //::SireMM::DihedralRestraint::usesMoleculesIn typedef bool ( ::SireMM::DihedralRestraint::*usesMoleculesIn_function_type)( ::SireFF::ForceTable const & ) const; usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireMM::DihedralRestraint::usesMoleculesIn ); DihedralRestraint_exposer.def( "usesMoleculesIn" , usesMoleculesIn_function_value , ( bp::arg("forcetable") ) , "Return whether or not this restraint involves any of the molecules\nthat are in the forcetable forcetable" ); } { //::SireMM::DihedralRestraint::usesMoleculesIn typedef bool ( ::SireMM::DihedralRestraint::*usesMoleculesIn_function_type)( ::SireMol::Molecules const & ) const; usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireMM::DihedralRestraint::usesMoleculesIn ); DihedralRestraint_exposer.def( "usesMoleculesIn" , usesMoleculesIn_function_value , ( bp::arg("molecules") ) , "Return whether or not this restraint involves any of the molecules\nin molecules" ); } DihedralRestraint_exposer.staticmethod( "halfHarmonic" ); DihedralRestraint_exposer.staticmethod( "harmonic" ); DihedralRestraint_exposer.staticmethod( "phi" ); DihedralRestraint_exposer.staticmethod( "typeName" ); DihedralRestraint_exposer.def( "__copy__", &__copy__); DihedralRestraint_exposer.def( "__deepcopy__", &__copy__); DihedralRestraint_exposer.def( "clone", &__copy__); DihedralRestraint_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::DihedralRestraint >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); DihedralRestraint_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::DihedralRestraint >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); DihedralRestraint_exposer.def( "__str__", &__str__< ::SireMM::DihedralRestraint > ); DihedralRestraint_exposer.def( "__repr__", &__str__< ::SireMM::DihedralRestraint > ); } }