void register_RestraintFF_class(){ { //::SireMM::RestraintFF typedef bp::class_< SireMM::RestraintFF, bp::bases< SireFF::FF3D, SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > RestraintFF_exposer_t; RestraintFF_exposer_t RestraintFF_exposer = RestraintFF_exposer_t( "RestraintFF", bp::init< >() ); bp::scope RestraintFF_scope( RestraintFF_exposer ); RestraintFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) ); RestraintFF_exposer.def( bp::init< SireMM::RestraintFF const & >(( bp::arg("other") )) ); { //::SireMM::RestraintFF::add typedef bool ( ::SireMM::RestraintFF::*add_function_type )( ::SireMM::Restraint3D const & ) ; add_function_type add_function_value( &::SireMM::RestraintFF::add ); RestraintFF_exposer.def( "add" , add_function_value , ( bp::arg("restraint") ) ); } { //::SireMM::RestraintFF::builtinSymbols typedef ::SireCAS::Symbols ( ::SireMM::RestraintFF::*builtinSymbols_function_type )( ) const; builtinSymbols_function_type builtinSymbols_function_value( &::SireMM::RestraintFF::builtinSymbols ); RestraintFF_exposer.def( "builtinSymbols" , builtinSymbols_function_value ); } { //::SireMM::RestraintFF::components typedef ::SireMM::RestraintComponent const & ( ::SireMM::RestraintFF::*components_function_type )( ) const; components_function_type components_function_value( &::SireMM::RestraintFF::components ); RestraintFF_exposer.def( "components" , components_function_value , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireMM::RestraintFF::contains typedef bool ( ::SireMM::RestraintFF::*contains_function_type )( ::SireMM::Restraint3D const & ) const; contains_function_type contains_function_value( &::SireMM::RestraintFF::contains ); RestraintFF_exposer.def( "contains" , contains_function_value , ( bp::arg("restraint") ) ); } { //::SireMM::RestraintFF::containsProperty typedef bool ( ::SireMM::RestraintFF::*containsProperty_function_type )( ::QString const & ) const; containsProperty_function_type containsProperty_function_value( &::SireMM::RestraintFF::containsProperty ); RestraintFF_exposer.def( "containsProperty" , containsProperty_function_value , ( bp::arg("name") ) ); } { //::SireMM::RestraintFF::differentiate typedef ::SireMM::RestraintFF ( ::SireMM::RestraintFF::*differentiate_function_type )( ::SireCAS::Symbol const & ) const; differentiate_function_type differentiate_function_value( &::SireMM::RestraintFF::differentiate ); RestraintFF_exposer.def( "differentiate" , differentiate_function_value , ( bp::arg("symbol") ) ); } { //::SireMM::RestraintFF::field typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,double ) ; field_function_type field_function_value( &::SireMM::RestraintFF::field ); RestraintFF_exposer.def( "field" , field_function_value , ( bp::arg("fieldtable"), bp::arg("scale_field")=1 ) ); } { //::SireMM::RestraintFF::field typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,double ) ; field_function_type field_function_value( &::SireMM::RestraintFF::field ); RestraintFF_exposer.def( "field" , field_function_value , ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("scale_field")=1 ) ); } { //::SireMM::RestraintFF::field typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,::SireFF::Probe const &,double ) ; field_function_type field_function_value( &::SireMM::RestraintFF::field ); RestraintFF_exposer.def( "field" , field_function_value , ( bp::arg("fieldtable"), bp::arg("probe"), bp::arg("scale_field")=1 ) ); } { //::SireMM::RestraintFF::field typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ; field_function_type field_function_value( &::SireMM::RestraintFF::field ); RestraintFF_exposer.def( "field" , field_function_value , ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_field")=1 ) ); } { //::SireMM::RestraintFF::force typedef void ( ::SireMM::RestraintFF::*force_function_type )( ::SireFF::ForceTable &,double ) ; force_function_type force_function_value( &::SireMM::RestraintFF::force ); RestraintFF_exposer.def( "force" , force_function_value , ( bp::arg("forcetable"), bp::arg("scale_force")=1 ) ); } { //::SireMM::RestraintFF::force typedef void ( ::SireMM::RestraintFF::*force_function_type )( ::SireFF::ForceTable &,::SireCAS::Symbol const &,double ) ; force_function_type force_function_value( &::SireMM::RestraintFF::force ); RestraintFF_exposer.def( "force" , force_function_value , ( bp::arg("forcetable"), bp::arg("symbol"), bp::arg("scale_force")=1 ) ); } { //::SireMM::RestraintFF::getValue typedef double ( ::SireMM::RestraintFF::*getValue_function_type )( ::SireCAS::Symbol const & ) const; getValue_function_type getValue_function_value( &::SireMM::RestraintFF::getValue ); RestraintFF_exposer.def( "getValue" , getValue_function_value , ( bp::arg("symbol") ) ); } { //::SireMM::RestraintFF::hasValue typedef bool ( ::SireMM::RestraintFF::*hasValue_function_type )( ::SireCAS::Symbol const & ) const; hasValue_function_type hasValue_function_value( &::SireMM::RestraintFF::hasValue ); RestraintFF_exposer.def( "hasValue" , hasValue_function_value , ( bp::arg("symbol") ) ); } { //::SireMM::RestraintFF::mustNowRecalculateFromScratch typedef void ( ::SireMM::RestraintFF::*mustNowRecalculateFromScratch_function_type )( ) ; mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::RestraintFF::mustNowRecalculateFromScratch ); RestraintFF_exposer.def( "mustNowRecalculateFromScratch" , mustNowRecalculateFromScratch_function_value ); } { //::SireMM::RestraintFF::nRestraints typedef int ( ::SireMM::RestraintFF::*nRestraints_function_type )( ) const; nRestraints_function_type nRestraints_function_value( &::SireMM::RestraintFF::nRestraints ); RestraintFF_exposer.def( "nRestraints" , nRestraints_function_value ); } RestraintFF_exposer.def( bp::self != bp::self ); { //::SireMM::RestraintFF::operator= typedef ::SireMM::RestraintFF & ( ::SireMM::RestraintFF::*assign_function_type )( ::SireMM::RestraintFF const & ) ; assign_function_type assign_function_value( &::SireMM::RestraintFF::operator= ); RestraintFF_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() ); } RestraintFF_exposer.def( bp::self == bp::self ); { //::SireMM::RestraintFF::potential typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,double ) ; potential_function_type potential_function_value( &::SireMM::RestraintFF::potential ); RestraintFF_exposer.def( "potential" , potential_function_value , ( bp::arg("potentialtable"), bp::arg("scale_potential")=1 ) ); } { //::SireMM::RestraintFF::potential typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,double ) ; potential_function_type potential_function_value( &::SireMM::RestraintFF::potential ); RestraintFF_exposer.def( "potential" , potential_function_value , ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("scale_potential")=1 ) ); } { //::SireMM::RestraintFF::potential typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireFF::Probe const &,double ) ; potential_function_type potential_function_value( &::SireMM::RestraintFF::potential ); RestraintFF_exposer.def( "potential" , potential_function_value , ( bp::arg("potentialtable"), bp::arg("probe"), bp::arg("scale_potential")=1 ) ); } { //::SireMM::RestraintFF::potential typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ; potential_function_type potential_function_value( &::SireMM::RestraintFF::potential ); RestraintFF_exposer.def( "potential" , potential_function_value , ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_potential")=1 ) ); } { //::SireMM::RestraintFF::properties typedef ::SireBase::Properties const & ( ::SireMM::RestraintFF::*properties_function_type )( ) const; properties_function_type properties_function_value( &::SireMM::RestraintFF::properties ); RestraintFF_exposer.def( "properties" , properties_function_value , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireMM::RestraintFF::property typedef ::SireBase::Property const & ( ::SireMM::RestraintFF::*property_function_type )( ::QString const & ) const; property_function_type property_function_value( &::SireMM::RestraintFF::property ); RestraintFF_exposer.def( "property" , property_function_value , ( bp::arg("name") ) , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireMM::RestraintFF::remove typedef bool ( ::SireMM::RestraintFF::*remove_function_type )( ::SireMM::Restraint3D const & ) ; remove_function_type remove_function_value( &::SireMM::RestraintFF::remove ); RestraintFF_exposer.def( "remove" , remove_function_value , ( bp::arg("restraint") ) ); } { //::SireMM::RestraintFF::removeRestraintAt typedef void ( ::SireMM::RestraintFF::*removeRestraintAt_function_type )( int ) ; removeRestraintAt_function_type removeRestraintAt_function_value( &::SireMM::RestraintFF::removeRestraintAt ); RestraintFF_exposer.def( "removeRestraintAt" , removeRestraintAt_function_value , ( bp::arg("i") ) ); } { //::SireMM::RestraintFF::restraintAt typedef ::SireMM::Restraint3D const & ( ::SireMM::RestraintFF::*restraintAt_function_type )( int ) const; restraintAt_function_type restraintAt_function_value( &::SireMM::RestraintFF::restraintAt ); RestraintFF_exposer.def( "restraintAt" , restraintAt_function_value , ( bp::arg("i") ) , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireMM::RestraintFF::restraints typedef ::QVector< SireBase::PropPtr< SireMM::Restraint3D > > ( ::SireMM::RestraintFF::*restraints_function_type )( ) const; restraints_function_type restraints_function_value( &::SireMM::RestraintFF::restraints ); RestraintFF_exposer.def( "restraints" , restraints_function_value ); } { //::SireMM::RestraintFF::setProperty typedef bool ( ::SireMM::RestraintFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ; setProperty_function_type setProperty_function_value( &::SireMM::RestraintFF::setProperty ); RestraintFF_exposer.def( "setProperty" , setProperty_function_value , ( bp::arg("name"), bp::arg("property") ) ); } { //::SireMM::RestraintFF::setSpace typedef bool ( ::SireMM::RestraintFF::*setSpace_function_type )( ::SireVol::Space const & ) ; setSpace_function_type setSpace_function_value( &::SireMM::RestraintFF::setSpace ); RestraintFF_exposer.def( "setSpace" , setSpace_function_value , ( bp::arg("space") ) ); } { //::SireMM::RestraintFF::setValue typedef bool ( ::SireMM::RestraintFF::*setValue_function_type )( ::SireCAS::Symbol const &,double ) ; setValue_function_type setValue_function_value( &::SireMM::RestraintFF::setValue ); RestraintFF_exposer.def( "setValue" , setValue_function_value , ( bp::arg("symbol"), bp::arg("value") ) ); } { //::SireMM::RestraintFF::space typedef ::SireVol::Space const & ( ::SireMM::RestraintFF::*space_function_type )( ) const; space_function_type space_function_value( &::SireMM::RestraintFF::space ); RestraintFF_exposer.def( "space" , space_function_value , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireMM::RestraintFF::symbols typedef ::SireCAS::Symbols ( ::SireMM::RestraintFF::*symbols_function_type )( ) const; symbols_function_type symbols_function_value( &::SireMM::RestraintFF::symbols ); RestraintFF_exposer.def( "symbols" , symbols_function_value ); } { //::SireMM::RestraintFF::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMM::RestraintFF::typeName ); RestraintFF_exposer.def( "typeName" , typeName_function_value ); } { //::SireMM::RestraintFF::userSymbols typedef ::SireCAS::Symbols ( ::SireMM::RestraintFF::*userSymbols_function_type )( ) const; userSymbols_function_type userSymbols_function_value( &::SireMM::RestraintFF::userSymbols ); RestraintFF_exposer.def( "userSymbols" , userSymbols_function_value ); } { //::SireMM::RestraintFF::userValues typedef ::SireCAS::Values ( ::SireMM::RestraintFF::*userValues_function_type )( ) const; userValues_function_type userValues_function_value( &::SireMM::RestraintFF::userValues ); RestraintFF_exposer.def( "userValues" , userValues_function_value ); } RestraintFF_exposer.staticmethod( "typeName" ); RestraintFF_exposer.def( "__copy__", &__copy__); RestraintFF_exposer.def( "__deepcopy__", &__copy__); RestraintFF_exposer.def( "clone", &__copy__); RestraintFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::RestraintFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); RestraintFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::RestraintFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); RestraintFF_exposer.def( "__str__", &__str__< ::SireMM::RestraintFF > ); RestraintFF_exposer.def( "__repr__", &__str__< ::SireMM::RestraintFF > ); RestraintFF_exposer.def( "__len__", &__len_count< ::SireMM::RestraintFF > ); } }
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_InterGroupCLJFFBase_class(){ { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > typedef bp::class_< SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >, bp::bases< SireMM::CLJPotentialInterface<SireMM::InterCLJPotential>, SireFF::G2FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > InterGroupCLJFFBase_exposer_t; InterGroupCLJFFBase_exposer_t InterGroupCLJFFBase_exposer = InterGroupCLJFFBase_exposer_t( "InterGroupCLJFFBase", "", bp::init< >("") ); bp::scope InterGroupCLJFFBase_scope( InterGroupCLJFFBase_exposer ); InterGroupCLJFFBase_exposer.def( bp::init< QString const & >(( bp::arg("name") ), "") ); InterGroupCLJFFBase_exposer.def( bp::init< SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > const & >(( bp::arg("other") ), "") ); { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::components typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::Components const & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*components_function_type)( ) const; components_function_type components_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::components ); InterGroupCLJFFBase_exposer.def( "components" , components_function_value , bp::return_value_policy<bp::clone_const_reference>() , "" ); } { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::containsProperty typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef bool ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*containsProperty_function_type)( ::QString const & ) const; containsProperty_function_type containsProperty_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::containsProperty ); InterGroupCLJFFBase_exposer.def( "containsProperty" , containsProperty_function_value , ( bp::arg("name") ) , "" ); } { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::mustNowRecalculateFromScratch typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef void ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*mustNowRecalculateFromScratch_function_type)( ) ; mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::mustNowRecalculateFromScratch ); InterGroupCLJFFBase_exposer.def( "mustNowRecalculateFromScratch" , mustNowRecalculateFromScratch_function_value , "" ); } InterGroupCLJFFBase_exposer.def( bp::self != bp::self ); { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::operator= typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*assign_function_type)( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > const & ) ; assign_function_type assign_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::operator= ); InterGroupCLJFFBase_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() , "" ); } InterGroupCLJFFBase_exposer.def( bp::self == bp::self ); { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::properties typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef ::SireBase::Properties const & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*properties_function_type)( ) const; properties_function_type properties_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::properties ); InterGroupCLJFFBase_exposer.def( "properties" , properties_function_value , bp::return_value_policy< bp::copy_const_reference >() , "" ); } { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::property typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef ::SireBase::Property const & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*property_function_type)( ::QString const & ) const; property_function_type property_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::property ); InterGroupCLJFFBase_exposer.def( "property" , property_function_value , ( bp::arg("name") ) , bp::return_value_policy<bp::clone_const_reference>() , "" ); } { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::setProperty typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef bool ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*setProperty_function_type)( ::QString const &,::SireBase::Property const & ) ; setProperty_function_type setProperty_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::setProperty ); InterGroupCLJFFBase_exposer.def( "setProperty" , setProperty_function_value , ( bp::arg("name"), bp::arg("property") ) , "" ); } { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::typeName typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::typeName ); InterGroupCLJFFBase_exposer.def( "typeName" , typeName_function_value , "" ); } { //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::what typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t; typedef char const * ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*what_function_type)( ) const; what_function_type what_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::what ); InterGroupCLJFFBase_exposer.def( "what" , what_function_value , "" ); } InterGroupCLJFFBase_exposer.staticmethod( "typeName" ); InterGroupCLJFFBase_exposer.def( "__copy__", &__copy__); InterGroupCLJFFBase_exposer.def( "__deepcopy__", &__copy__); InterGroupCLJFFBase_exposer.def( "clone", &__copy__); InterGroupCLJFFBase_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); InterGroupCLJFFBase_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); InterGroupCLJFFBase_exposer.def( "__str__", &__str__< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > > ); InterGroupCLJFFBase_exposer.def( "__repr__", &__str__< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > > ); InterGroupCLJFFBase_exposer.def( "__len__", &__len_count< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > > ); } }
void register_PolariseChargesFF_class(){ { //::SireSystem::PolariseChargesFF typedef bp::class_< SireSystem::PolariseChargesFF, bp::bases< SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > PolariseChargesFF_exposer_t; PolariseChargesFF_exposer_t PolariseChargesFF_exposer = PolariseChargesFF_exposer_t( "PolariseChargesFF", bp::init< >() ); bp::scope PolariseChargesFF_scope( PolariseChargesFF_exposer ); PolariseChargesFF_exposer.def( bp::init< SireSystem::PolariseCharges const & >(( bp::arg("constraint") )) ); PolariseChargesFF_exposer.def( bp::init< QString const &, SireSystem::PolariseCharges const & >(( bp::arg("name"), bp::arg("constraint") )) ); PolariseChargesFF_exposer.def( bp::init< SireSystem::PolariseChargesFF const & >(( bp::arg("other") )) ); { //::SireSystem::PolariseChargesFF::components typedef ::SireFF::SingleComponent const & ( ::SireSystem::PolariseChargesFF::*components_function_type )( ) const; components_function_type components_function_value( &::SireSystem::PolariseChargesFF::components ); PolariseChargesFF_exposer.def( "components" , components_function_value , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireSystem::PolariseChargesFF::containsProperty typedef bool ( ::SireSystem::PolariseChargesFF::*containsProperty_function_type )( ::QString const & ) const; containsProperty_function_type containsProperty_function_value( &::SireSystem::PolariseChargesFF::containsProperty ); PolariseChargesFF_exposer.def( "containsProperty" , containsProperty_function_value , ( bp::arg("name") ) ); } { //::SireSystem::PolariseChargesFF::mustNowRecalculateFromScratch typedef void ( ::SireSystem::PolariseChargesFF::*mustNowRecalculateFromScratch_function_type )( ) ; mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireSystem::PolariseChargesFF::mustNowRecalculateFromScratch ); PolariseChargesFF_exposer.def( "mustNowRecalculateFromScratch" , mustNowRecalculateFromScratch_function_value ); } PolariseChargesFF_exposer.def( bp::self != bp::self ); { //::SireSystem::PolariseChargesFF::operator= typedef ::SireSystem::PolariseChargesFF & ( ::SireSystem::PolariseChargesFF::*assign_function_type )( ::SireSystem::PolariseChargesFF const & ) ; assign_function_type assign_function_value( &::SireSystem::PolariseChargesFF::operator= ); PolariseChargesFF_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() ); } PolariseChargesFF_exposer.def( bp::self == bp::self ); { //::SireSystem::PolariseChargesFF::properties typedef ::SireBase::Properties const & ( ::SireSystem::PolariseChargesFF::*properties_function_type )( ) const; properties_function_type properties_function_value( &::SireSystem::PolariseChargesFF::properties ); PolariseChargesFF_exposer.def( "properties" , properties_function_value , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireSystem::PolariseChargesFF::property typedef ::SireBase::Property const & ( ::SireSystem::PolariseChargesFF::*property_function_type )( ::QString const & ) const; property_function_type property_function_value( &::SireSystem::PolariseChargesFF::property ); PolariseChargesFF_exposer.def( "property" , property_function_value , ( bp::arg("name") ) , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireSystem::PolariseChargesFF::setProperty typedef bool ( ::SireSystem::PolariseChargesFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ; setProperty_function_type setProperty_function_value( &::SireSystem::PolariseChargesFF::setProperty ); PolariseChargesFF_exposer.def( "setProperty" , setProperty_function_value , ( bp::arg("name"), bp::arg("property") ) ); } { //::SireSystem::PolariseChargesFF::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireSystem::PolariseChargesFF::typeName ); PolariseChargesFF_exposer.def( "typeName" , typeName_function_value ); } PolariseChargesFF_exposer.staticmethod( "typeName" ); PolariseChargesFF_exposer.def( "__copy__", &__copy__); PolariseChargesFF_exposer.def( "__deepcopy__", &__copy__); PolariseChargesFF_exposer.def( "clone", &__copy__); PolariseChargesFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireSystem::PolariseChargesFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); PolariseChargesFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireSystem::PolariseChargesFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); PolariseChargesFF_exposer.def( "__str__", &__str__< ::SireSystem::PolariseChargesFF > ); PolariseChargesFF_exposer.def( "__repr__", &__str__< ::SireSystem::PolariseChargesFF > ); PolariseChargesFF_exposer.def( "__len__", &__len_count< ::SireSystem::PolariseChargesFF > ); } }
void register_IntraFF_class(){ { //::SireMM::IntraFF typedef bp::class_< SireMM::IntraFF, bp::bases< SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > IntraFF_exposer_t; IntraFF_exposer_t IntraFF_exposer = IntraFF_exposer_t( "IntraFF", "This forcefield is used to calculate the intramolecular\ncoulomb and LJ energy of the contained molecules. Note\nthat this is the coulomb and LJ energy of the non-bonded\natoms only, i.e. it does not contain the scaled\n1-4 coulomb and LJ energies. These should be calculated\nseparately, e.g. via additional terms added to InternalFF\n\nAuthor: Christopher Woods\n", bp::init< >("Constructor") ); bp::scope IntraFF_scope( IntraFF_exposer ); IntraFF_exposer.def( bp::init< QString const & >(( bp::arg("name") ), "Construct, specifying the name of the forcefield") ); IntraFF_exposer.def( bp::init< SireMM::IntraFF const & >(( bp::arg("other") ), "Copy constructor") ); { //::SireMM::IntraFF::accept typedef void ( ::SireMM::IntraFF::*accept_function_type)( ) ; accept_function_type accept_function_value( &::SireMM::IntraFF::accept ); IntraFF_exposer.def( "accept" , accept_function_value , "Tell the forcefield that the last move was accepted. This tells the\nforcefield to make permanent any temporary changes that were used a workspace\nto avoid memory allocation during a move" ); } { //::SireMM::IntraFF::cljFunction typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type)( ) const; cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction ); IntraFF_exposer.def( "cljFunction" , cljFunction_function_value , bp::return_value_policy< bp::copy_const_reference >() , "Return the function used to calculate the energy" ); } { //::SireMM::IntraFF::cljFunction typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type)( ::QString ) const; cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction ); IntraFF_exposer.def( "cljFunction" , cljFunction_function_value , ( bp::arg("key") ) , bp::return_value_policy< bp::copy_const_reference >() , "Return the CLJFunction associated with the passed key" ); } { //::SireMM::IntraFF::cljFunctionKeys typedef ::QStringList ( ::SireMM::IntraFF::*cljFunctionKeys_function_type)( ) const; cljFunctionKeys_function_type cljFunctionKeys_function_value( &::SireMM::IntraFF::cljFunctionKeys ); IntraFF_exposer.def( "cljFunctionKeys" , cljFunctionKeys_function_value , "Return the keys of all CLJFunctions added to this forcefield" ); } { //::SireMM::IntraFF::cljFunctions typedef ::QHash< QString, SireBase::PropPtr< SireMM::CLJFunction > > ( ::SireMM::IntraFF::*cljFunctions_function_type)( ) const; cljFunctions_function_type cljFunctions_function_value( &::SireMM::IntraFF::cljFunctions ); IntraFF_exposer.def( "cljFunctions" , cljFunctions_function_value , "Return the hash of all CLJFunctions in this forcefield, indexed by their key" ); } { //::SireMM::IntraFF::components typedef ::SireMM::MultiCLJComponent const & ( ::SireMM::IntraFF::*components_function_type)( ) const; components_function_type components_function_value( &::SireMM::IntraFF::components ); IntraFF_exposer.def( "components" , components_function_value , bp::return_value_policy<bp::clone_const_reference>() , "Return the energy components of this forcefield" ); } { //::SireMM::IntraFF::containsProperty typedef bool ( ::SireMM::IntraFF::*containsProperty_function_type)( ::QString const & ) const; containsProperty_function_type containsProperty_function_value( &::SireMM::IntraFF::containsProperty ); IntraFF_exposer.def( "containsProperty" , containsProperty_function_value , ( bp::arg("name") ) , "Return whether or not this forcefield contains the property property" ); } { //::SireMM::IntraFF::disableParallelCalculation typedef void ( ::SireMM::IntraFF::*disableParallelCalculation_function_type)( ) ; disableParallelCalculation_function_type disableParallelCalculation_function_value( &::SireMM::IntraFF::disableParallelCalculation ); IntraFF_exposer.def( "disableParallelCalculation" , disableParallelCalculation_function_value , "Turn off use of a multicore parallel calculation of the energy.\nThis may be quicker if you have few atoms in the forcefield,\nor if you are only planning on allocating one core per forcefield" ); } { //::SireMM::IntraFF::disableReproducibleCalculation typedef void ( ::SireMM::IntraFF::*disableReproducibleCalculation_function_type)( ) ; disableReproducibleCalculation_function_type disableReproducibleCalculation_function_value( &::SireMM::IntraFF::disableReproducibleCalculation ); IntraFF_exposer.def( "disableReproducibleCalculation" , disableReproducibleCalculation_function_value , "Turn off an energy summing algorithm that guarantees the same energy\nregardless of whether a single core or multicore calculation is being\nperformed (i.e. rounding errors in both cases will not be identical)" ); } { //::SireMM::IntraFF::enableParallelCalculation typedef void ( ::SireMM::IntraFF::*enableParallelCalculation_function_type)( ) ; enableParallelCalculation_function_type enableParallelCalculation_function_value( &::SireMM::IntraFF::enableParallelCalculation ); IntraFF_exposer.def( "enableParallelCalculation" , enableParallelCalculation_function_value , "Turn on use of a multicore parallel calculation of the energy.\nThis is on by default, and spreads the energy calculations over\navailable cores" ); } { //::SireMM::IntraFF::enableReproducibleCalculation typedef void ( ::SireMM::IntraFF::*enableReproducibleCalculation_function_type)( ) ; enableReproducibleCalculation_function_type enableReproducibleCalculation_function_value( &::SireMM::IntraFF::enableReproducibleCalculation ); IntraFF_exposer.def( "enableReproducibleCalculation" , enableReproducibleCalculation_function_value , "Turn on an energy summing algorithm that guarantees the same energy\nregardless of whether a single core or multicore calculation is being\nperformed (i.e. rounding errors in both cases will be identical)" ); } { //::SireMM::IntraFF::mustNowRecalculateFromScratch typedef void ( ::SireMM::IntraFF::*mustNowRecalculateFromScratch_function_type)( ) ; mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::IntraFF::mustNowRecalculateFromScratch ); IntraFF_exposer.def( "mustNowRecalculateFromScratch" , mustNowRecalculateFromScratch_function_value , "Signal that this forcefield must now be recalculated from scratch" ); } { //::SireMM::IntraFF::nCLJFunctions typedef int ( ::SireMM::IntraFF::*nCLJFunctions_function_type)( ) const; nCLJFunctions_function_type nCLJFunctions_function_value( &::SireMM::IntraFF::nCLJFunctions ); IntraFF_exposer.def( "nCLJFunctions" , nCLJFunctions_function_value , "Return the number of CLJ functions in this forcefield. There should always\nbe at least one" ); } { //::SireMM::IntraFF::needsAccepting typedef bool ( ::SireMM::IntraFF::*needsAccepting_function_type)( ) const; needsAccepting_function_type needsAccepting_function_value( &::SireMM::IntraFF::needsAccepting ); IntraFF_exposer.def( "needsAccepting" , needsAccepting_function_value , "Return whether or not this forcefield is using a temporary workspace that\nneeds to be accepted" ); } IntraFF_exposer.def( bp::self != bp::self ); { //::SireMM::IntraFF::operator= typedef ::SireMM::IntraFF & ( ::SireMM::IntraFF::*assign_function_type)( ::SireMM::IntraFF const & ) ; assign_function_type assign_function_value( &::SireMM::IntraFF::operator= ); IntraFF_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() , "" ); } IntraFF_exposer.def( bp::self == bp::self ); { //::SireMM::IntraFF::properties typedef ::SireBase::Properties const & ( ::SireMM::IntraFF::*properties_function_type)( ) const; properties_function_type properties_function_value( &::SireMM::IntraFF::properties ); IntraFF_exposer.def( "properties" , properties_function_value , bp::return_value_policy< bp::copy_const_reference >() , "Return all of the properties of this function" ); } { //::SireMM::IntraFF::property typedef ::SireBase::Property const & ( ::SireMM::IntraFF::*property_function_type)( ::QString const & ) const; property_function_type property_function_value( &::SireMM::IntraFF::property ); IntraFF_exposer.def( "property" , property_function_value , ( bp::arg("name") ) , bp::return_value_policy<bp::clone_const_reference>() , "Return the value of the forcefield property with name name" ); } { //::SireMM::IntraFF::removeAllCLJFunctions typedef void ( ::SireMM::IntraFF::*removeAllCLJFunctions_function_type)( ) ; removeAllCLJFunctions_function_type removeAllCLJFunctions_function_value( &::SireMM::IntraFF::removeAllCLJFunctions ); IntraFF_exposer.def( "removeAllCLJFunctions" , removeAllCLJFunctions_function_value , "Function to remove all of the CLJFunctions (except for the default function)" ); } { //::SireMM::IntraFF::removeCLJFunctionAt typedef void ( ::SireMM::IntraFF::*removeCLJFunctionAt_function_type)( ::QString ) ; removeCLJFunctionAt_function_type removeCLJFunctionAt_function_value( &::SireMM::IntraFF::removeCLJFunctionAt ); IntraFF_exposer.def( "removeCLJFunctionAt" , removeCLJFunctionAt_function_value , ( bp::arg("key") ) , "Remove the CLJ function with key key - note that you cannot remove\nthe default CLJ function" ); } { //::SireMM::IntraFF::setCLJFunction typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type)( ::SireMM::CLJIntraFunction const & ) ; setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction ); IntraFF_exposer.def( "setCLJFunction" , setCLJFunction_function_value , ( bp::arg("cljfunc") ) , "Function used to set the CLJIntraFunction used to calculate\nthe intramolecular energy" ); } { //::SireMM::IntraFF::setCLJFunction typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type)( ::QString,::SireMM::CLJIntraFunction const & ) ; setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction ); IntraFF_exposer.def( "setCLJFunction" , setCLJFunction_function_value , ( bp::arg("key"), bp::arg("cljfunc") ) , "Set the CLJFunction with key key equal to cljfunc" ); } { //::SireMM::IntraFF::setProperty typedef bool ( ::SireMM::IntraFF::*setProperty_function_type)( ::QString const &,::SireBase::Property const & ) ; setProperty_function_type setProperty_function_value( &::SireMM::IntraFF::setProperty ); IntraFF_exposer.def( "setProperty" , setProperty_function_value , ( bp::arg("name"), bp::arg("property") ) , "Set the forcefield property called name to the value property. Note that\nthis only affects the default CLJFunction. Additional functions must\nbe configured before adding them to the forcefield" ); } { //::SireMM::IntraFF::setUseParallelCalculation typedef void ( ::SireMM::IntraFF::*setUseParallelCalculation_function_type)( bool ) ; setUseParallelCalculation_function_type setUseParallelCalculation_function_value( &::SireMM::IntraFF::setUseParallelCalculation ); IntraFF_exposer.def( "setUseParallelCalculation" , setUseParallelCalculation_function_value , ( bp::arg("on") ) , "Set whether or not to use a multicore parallel algorithm\nto calculate the energy" ); } { //::SireMM::IntraFF::setUseReproducibleCalculation typedef void ( ::SireMM::IntraFF::*setUseReproducibleCalculation_function_type)( bool ) ; setUseReproducibleCalculation_function_type setUseReproducibleCalculation_function_value( &::SireMM::IntraFF::setUseReproducibleCalculation ); IntraFF_exposer.def( "setUseReproducibleCalculation" , setUseReproducibleCalculation_function_value , ( bp::arg("on") ) , "Switch on or off use of an energy summing algorithm that guarantees the\nsame energy regardless of whether a single core or multicore calculation\nis being performed" ); } { //::SireMM::IntraFF::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMM::IntraFF::typeName ); IntraFF_exposer.def( "typeName" , typeName_function_value , "" ); } { //::SireMM::IntraFF::usesParallelCalculation typedef bool ( ::SireMM::IntraFF::*usesParallelCalculation_function_type)( ) const; usesParallelCalculation_function_type usesParallelCalculation_function_value( &::SireMM::IntraFF::usesParallelCalculation ); IntraFF_exposer.def( "usesParallelCalculation" , usesParallelCalculation_function_value , "Return whether or not a parallel algorithm is used to calculate energies" ); } { //::SireMM::IntraFF::usesReproducibleCalculation typedef bool ( ::SireMM::IntraFF::*usesReproducibleCalculation_function_type)( ) const; usesReproducibleCalculation_function_type usesReproducibleCalculation_function_value( &::SireMM::IntraFF::usesReproducibleCalculation ); IntraFF_exposer.def( "usesReproducibleCalculation" , usesReproducibleCalculation_function_value , "Return whether or not a reproducible energy summing algorithm is being\nused to accumulate the energies" ); } { //::SireMM::IntraFF::what typedef char const * ( ::SireMM::IntraFF::*what_function_type)( ) const; what_function_type what_function_value( &::SireMM::IntraFF::what ); IntraFF_exposer.def( "what" , what_function_value , "" ); } IntraFF_exposer.staticmethod( "typeName" ); IntraFF_exposer.def( "__copy__", &__copy__); IntraFF_exposer.def( "__deepcopy__", &__copy__); IntraFF_exposer.def( "clone", &__copy__); IntraFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::IntraFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); IntraFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::IntraFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); IntraFF_exposer.def( "__str__", &__str__< ::SireMM::IntraFF > ); IntraFF_exposer.def( "__repr__", &__str__< ::SireMM::IntraFF > ); IntraFF_exposer.def( "__len__", &__len_count< ::SireMM::IntraFF > ); } }
void register_IntraFF_class(){ { //::SireMM::IntraFF typedef bp::class_< SireMM::IntraFF, bp::bases< SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > IntraFF_exposer_t; IntraFF_exposer_t IntraFF_exposer = IntraFF_exposer_t( "IntraFF", bp::init< >() ); bp::scope IntraFF_scope( IntraFF_exposer ); IntraFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) ); IntraFF_exposer.def( bp::init< SireMM::IntraFF const & >(( bp::arg("other") )) ); { //::SireMM::IntraFF::accept typedef void ( ::SireMM::IntraFF::*accept_function_type )( ) ; accept_function_type accept_function_value( &::SireMM::IntraFF::accept ); IntraFF_exposer.def( "accept" , accept_function_value ); } { //::SireMM::IntraFF::cljFunction typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type )( ) const; cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction ); IntraFF_exposer.def( "cljFunction" , cljFunction_function_value , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireMM::IntraFF::cljFunction typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type )( ::QString ) const; cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction ); IntraFF_exposer.def( "cljFunction" , cljFunction_function_value , ( bp::arg("key") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireMM::IntraFF::cljFunctionKeys typedef ::QStringList ( ::SireMM::IntraFF::*cljFunctionKeys_function_type )( ) const; cljFunctionKeys_function_type cljFunctionKeys_function_value( &::SireMM::IntraFF::cljFunctionKeys ); IntraFF_exposer.def( "cljFunctionKeys" , cljFunctionKeys_function_value ); } { //::SireMM::IntraFF::cljFunctions typedef ::QHash< QString, SireBase::PropPtr< SireMM::CLJFunction > > ( ::SireMM::IntraFF::*cljFunctions_function_type )( ) const; cljFunctions_function_type cljFunctions_function_value( &::SireMM::IntraFF::cljFunctions ); IntraFF_exposer.def( "cljFunctions" , cljFunctions_function_value ); } { //::SireMM::IntraFF::components typedef ::SireMM::MultiCLJComponent const & ( ::SireMM::IntraFF::*components_function_type )( ) const; components_function_type components_function_value( &::SireMM::IntraFF::components ); IntraFF_exposer.def( "components" , components_function_value , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireMM::IntraFF::containsProperty typedef bool ( ::SireMM::IntraFF::*containsProperty_function_type )( ::QString const & ) const; containsProperty_function_type containsProperty_function_value( &::SireMM::IntraFF::containsProperty ); IntraFF_exposer.def( "containsProperty" , containsProperty_function_value , ( bp::arg("name") ) ); } { //::SireMM::IntraFF::disableParallelCalculation typedef void ( ::SireMM::IntraFF::*disableParallelCalculation_function_type )( ) ; disableParallelCalculation_function_type disableParallelCalculation_function_value( &::SireMM::IntraFF::disableParallelCalculation ); IntraFF_exposer.def( "disableParallelCalculation" , disableParallelCalculation_function_value ); } { //::SireMM::IntraFF::disableReproducibleCalculation typedef void ( ::SireMM::IntraFF::*disableReproducibleCalculation_function_type )( ) ; disableReproducibleCalculation_function_type disableReproducibleCalculation_function_value( &::SireMM::IntraFF::disableReproducibleCalculation ); IntraFF_exposer.def( "disableReproducibleCalculation" , disableReproducibleCalculation_function_value ); } { //::SireMM::IntraFF::enableParallelCalculation typedef void ( ::SireMM::IntraFF::*enableParallelCalculation_function_type )( ) ; enableParallelCalculation_function_type enableParallelCalculation_function_value( &::SireMM::IntraFF::enableParallelCalculation ); IntraFF_exposer.def( "enableParallelCalculation" , enableParallelCalculation_function_value ); } { //::SireMM::IntraFF::enableReproducibleCalculation typedef void ( ::SireMM::IntraFF::*enableReproducibleCalculation_function_type )( ) ; enableReproducibleCalculation_function_type enableReproducibleCalculation_function_value( &::SireMM::IntraFF::enableReproducibleCalculation ); IntraFF_exposer.def( "enableReproducibleCalculation" , enableReproducibleCalculation_function_value ); } { //::SireMM::IntraFF::mustNowRecalculateFromScratch typedef void ( ::SireMM::IntraFF::*mustNowRecalculateFromScratch_function_type )( ) ; mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::IntraFF::mustNowRecalculateFromScratch ); IntraFF_exposer.def( "mustNowRecalculateFromScratch" , mustNowRecalculateFromScratch_function_value ); } { //::SireMM::IntraFF::nCLJFunctions typedef int ( ::SireMM::IntraFF::*nCLJFunctions_function_type )( ) const; nCLJFunctions_function_type nCLJFunctions_function_value( &::SireMM::IntraFF::nCLJFunctions ); IntraFF_exposer.def( "nCLJFunctions" , nCLJFunctions_function_value ); } { //::SireMM::IntraFF::needsAccepting typedef bool ( ::SireMM::IntraFF::*needsAccepting_function_type )( ) const; needsAccepting_function_type needsAccepting_function_value( &::SireMM::IntraFF::needsAccepting ); IntraFF_exposer.def( "needsAccepting" , needsAccepting_function_value ); } IntraFF_exposer.def( bp::self != bp::self ); { //::SireMM::IntraFF::operator= typedef ::SireMM::IntraFF & ( ::SireMM::IntraFF::*assign_function_type )( ::SireMM::IntraFF const & ) ; assign_function_type assign_function_value( &::SireMM::IntraFF::operator= ); IntraFF_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() ); } IntraFF_exposer.def( bp::self == bp::self ); { //::SireMM::IntraFF::properties typedef ::SireBase::Properties const & ( ::SireMM::IntraFF::*properties_function_type )( ) const; properties_function_type properties_function_value( &::SireMM::IntraFF::properties ); IntraFF_exposer.def( "properties" , properties_function_value , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireMM::IntraFF::property typedef ::SireBase::Property const & ( ::SireMM::IntraFF::*property_function_type )( ::QString const & ) const; property_function_type property_function_value( &::SireMM::IntraFF::property ); IntraFF_exposer.def( "property" , property_function_value , ( bp::arg("name") ) , bp::return_value_policy<bp::clone_const_reference>() ); } { //::SireMM::IntraFF::removeAllCLJFunctions typedef void ( ::SireMM::IntraFF::*removeAllCLJFunctions_function_type )( ) ; removeAllCLJFunctions_function_type removeAllCLJFunctions_function_value( &::SireMM::IntraFF::removeAllCLJFunctions ); IntraFF_exposer.def( "removeAllCLJFunctions" , removeAllCLJFunctions_function_value ); } { //::SireMM::IntraFF::removeCLJFunctionAt typedef void ( ::SireMM::IntraFF::*removeCLJFunctionAt_function_type )( ::QString ) ; removeCLJFunctionAt_function_type removeCLJFunctionAt_function_value( &::SireMM::IntraFF::removeCLJFunctionAt ); IntraFF_exposer.def( "removeCLJFunctionAt" , removeCLJFunctionAt_function_value , ( bp::arg("key") ) ); } { //::SireMM::IntraFF::setCLJFunction typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type )( ::SireMM::CLJIntraFunction const & ) ; setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction ); IntraFF_exposer.def( "setCLJFunction" , setCLJFunction_function_value , ( bp::arg("cljfunc") ) ); } { //::SireMM::IntraFF::setCLJFunction typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type )( ::QString,::SireMM::CLJIntraFunction const & ) ; setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction ); IntraFF_exposer.def( "setCLJFunction" , setCLJFunction_function_value , ( bp::arg("key"), bp::arg("cljfunc") ) ); } { //::SireMM::IntraFF::setProperty typedef bool ( ::SireMM::IntraFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ; setProperty_function_type setProperty_function_value( &::SireMM::IntraFF::setProperty ); IntraFF_exposer.def( "setProperty" , setProperty_function_value , ( bp::arg("name"), bp::arg("property") ) ); } { //::SireMM::IntraFF::setUseParallelCalculation typedef void ( ::SireMM::IntraFF::*setUseParallelCalculation_function_type )( bool ) ; setUseParallelCalculation_function_type setUseParallelCalculation_function_value( &::SireMM::IntraFF::setUseParallelCalculation ); IntraFF_exposer.def( "setUseParallelCalculation" , setUseParallelCalculation_function_value , ( bp::arg("on") ) ); } { //::SireMM::IntraFF::setUseReproducibleCalculation typedef void ( ::SireMM::IntraFF::*setUseReproducibleCalculation_function_type )( bool ) ; setUseReproducibleCalculation_function_type setUseReproducibleCalculation_function_value( &::SireMM::IntraFF::setUseReproducibleCalculation ); IntraFF_exposer.def( "setUseReproducibleCalculation" , setUseReproducibleCalculation_function_value , ( bp::arg("on") ) ); } { //::SireMM::IntraFF::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMM::IntraFF::typeName ); IntraFF_exposer.def( "typeName" , typeName_function_value ); } { //::SireMM::IntraFF::usesParallelCalculation typedef bool ( ::SireMM::IntraFF::*usesParallelCalculation_function_type )( ) const; usesParallelCalculation_function_type usesParallelCalculation_function_value( &::SireMM::IntraFF::usesParallelCalculation ); IntraFF_exposer.def( "usesParallelCalculation" , usesParallelCalculation_function_value ); } { //::SireMM::IntraFF::usesReproducibleCalculation typedef bool ( ::SireMM::IntraFF::*usesReproducibleCalculation_function_type )( ) const; usesReproducibleCalculation_function_type usesReproducibleCalculation_function_value( &::SireMM::IntraFF::usesReproducibleCalculation ); IntraFF_exposer.def( "usesReproducibleCalculation" , usesReproducibleCalculation_function_value ); } { //::SireMM::IntraFF::what typedef char const * ( ::SireMM::IntraFF::*what_function_type )( ) const; what_function_type what_function_value( &::SireMM::IntraFF::what ); IntraFF_exposer.def( "what" , what_function_value ); } IntraFF_exposer.staticmethod( "typeName" ); IntraFF_exposer.def( "__copy__", &__copy__); IntraFF_exposer.def( "__deepcopy__", &__copy__); IntraFF_exposer.def( "clone", &__copy__); IntraFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::IntraFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); IntraFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::IntraFF >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); IntraFF_exposer.def( "__str__", &__str__< ::SireMM::IntraFF > ); IntraFF_exposer.def( "__repr__", &__str__< ::SireMM::IntraFF > ); IntraFF_exposer.def( "__len__", &__len_count< ::SireMM::IntraFF > ); } }