void register_PotentialTable_class(){ { //::SireFF::PotentialTable typedef bp::class_< SireFF::PotentialTable > PotentialTable_exposer_t; PotentialTable_exposer_t PotentialTable_exposer = PotentialTable_exposer_t( "PotentialTable", "A PotentialTable is a workspace within which all of the potentials\nat the points of atoms in molecules, or the points on a grid\nmay be stored. A PotentialTable is used as storing the potentials\nmay require lots of memory, and continually\ncreating a deleting such large amouts of memory would be inefficient.\nAlso, using a PotentialTable allows for potentials to be accumalated directly,\nrather than requiring intermediate storage space for the\nindividual components.\n\nYou create a potential table to hold all of the potentials at all of\nthe atoms of all of the molecules in a specified MoleculeGroup,\nor at all of the points of a passed Grid.\n\nThe potentials are held in an array that holds the potentials for\nthe molecules in the same order as the molecules appear\nin the molecule group, or in an array that holds the potentials\nin the same order as they appear in the grid.\nThe potential table also comes with an index so you can quickly\nlook up the potential for a specific molecule.\n\nAuthor: Christopher Woods\n", bp::init< >("Null constructor") ); bp::scope PotentialTable_scope( PotentialTable_exposer ); PotentialTable_exposer.def( bp::init< SireMol::MoleculeGroup const & >(( bp::arg("molgroup") ), "Construct the table to hold the potentials at the points of all\nof the atoms in the CutGroups that are viewed in the molecules\nin molgroup") ); PotentialTable_exposer.def( bp::init< SireVol::Grid const & >(( bp::arg("grid") ), "Construct the table to hold the potentials at all of the points\nin the passed grid") ); PotentialTable_exposer.def( bp::init< QVector< SireBase::PropPtr< SireVol::Grid > > const & >(( bp::arg("grids") ), "Construct the table to hold the potentials at all of the points\nof all of the passed grids") ); PotentialTable_exposer.def( bp::init< SireMol::MoleculeGroup const &, SireVol::Grid const & >(( bp::arg("molgroup"), bp::arg("grid") ), "Construct the table to hold the potentials at the points of all\nof the atoms in the CutGroups that are viewed in the molecules\nin molgroup, and all of the grid points in the passed grid") ); PotentialTable_exposer.def( bp::init< SireMol::MoleculeGroup const &, QVector< SireBase::PropPtr< SireVol::Grid > > const & >(( bp::arg("molgroup"), bp::arg("grids") ), "Construct the table to hold the potentials at the points of all\nof the atoms in the CutGroups that are viewed in the molecules\nin molgroup, and all of the grid points in the passed grids") ); PotentialTable_exposer.def( bp::init< SireFF::PotentialTable const & >(( bp::arg("other") ), "Copy constructor") ); { //::SireFF::PotentialTable::add typedef void ( ::SireFF::PotentialTable::*add_function_type)( ::SireFF::PotentialTable const & ) ; add_function_type add_function_value( &::SireFF::PotentialTable::add ); PotentialTable_exposer.def( "add" , add_function_value , ( bp::arg("other") ) , "Add the contents of the table other onto this table. This will only\nadd the potentials for the molecules grids that are in both tables" ); } { //::SireFF::PotentialTable::add typedef void ( ::SireFF::PotentialTable::*add_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ; add_function_type add_function_value( &::SireFF::PotentialTable::add ); PotentialTable_exposer.def( "add" , add_function_value , ( bp::arg("potential") ) , "Add the potential potential onto all of the atom grid points in this table" ); } { //::SireFF::PotentialTable::assertContainsTableFor typedef void ( ::SireFF::PotentialTable::*assertContainsTableFor_function_type)( ::SireMol::MolNum ) const; assertContainsTableFor_function_type assertContainsTableFor_function_value( &::SireFF::PotentialTable::assertContainsTableFor ); PotentialTable_exposer.def( "assertContainsTableFor" , assertContainsTableFor_function_value , ( bp::arg("molnum") ) , "Assert that this contains a table for the molecule with number molnum\nThrow: SireError::unavailable_resource\n" ); } { //::SireFF::PotentialTable::assertContainsTableFor typedef void ( ::SireFF::PotentialTable::*assertContainsTableFor_function_type)( ::SireVol::Grid const & ) const; assertContainsTableFor_function_type assertContainsTableFor_function_value( &::SireFF::PotentialTable::assertContainsTableFor ); PotentialTable_exposer.def( "assertContainsTableFor" , assertContainsTableFor_function_value , ( bp::arg("grid") ) , "Assert that this contains a table for the passed grid\nThrow: SireError::unavailable_resource\n" ); } { //::SireFF::PotentialTable::constGetTable typedef ::SireFF::MolPotentialTable const & ( ::SireFF::PotentialTable::*constGetTable_function_type)( ::SireMol::MolNum ) const; constGetTable_function_type constGetTable_function_value( &::SireFF::PotentialTable::constGetTable ); PotentialTable_exposer.def( "constGetTable" , constGetTable_function_value , ( bp::arg("molnum") ) , bp::return_value_policy< bp::copy_const_reference >() , "Return the potential table for the passed grid\nThrow: SireError::unavailable_resource\n" ); } { //::SireFF::PotentialTable::constGetTable typedef ::SireFF::GridPotentialTable const & ( ::SireFF::PotentialTable::*constGetTable_function_type)( ::SireVol::Grid const & ) const; constGetTable_function_type constGetTable_function_value( &::SireFF::PotentialTable::constGetTable ); PotentialTable_exposer.def( "constGetTable" , constGetTable_function_value , ( bp::arg("grid") ) , bp::return_value_policy< bp::copy_const_reference >() , "Return the potential table for the passed grid\nThrow: SireError::unavailable_resource\n" ); } { //::SireFF::PotentialTable::contains typedef bool ( ::SireFF::PotentialTable::*contains_function_type)( ::SireMol::MolNum ) const; contains_function_type contains_function_value( &::SireFF::PotentialTable::contains ); PotentialTable_exposer.def( "contains" , contains_function_value , ( bp::arg("molnum") ) , "Return whether or not this contains a table for the passed grid" ); } { //::SireFF::PotentialTable::contains typedef bool ( ::SireFF::PotentialTable::*contains_function_type)( ::SireVol::Grid const & ) const; contains_function_type contains_function_value( &::SireFF::PotentialTable::contains ); PotentialTable_exposer.def( "contains" , contains_function_value , ( bp::arg("grid") ) , "Return whether or not this contains a table for the passed grid" ); } { //::SireFF::PotentialTable::divide typedef void ( ::SireFF::PotentialTable::*divide_function_type)( double ) ; divide_function_type divide_function_value( &::SireFF::PotentialTable::divide ); PotentialTable_exposer.def( "divide" , divide_function_value , ( bp::arg("value") ) , "Divide the potential at all atom and grid points by value" ); } { //::SireFF::PotentialTable::getTable typedef ::SireFF::MolPotentialTable const & ( ::SireFF::PotentialTable::*getTable_function_type)( ::SireMol::MolNum ) const; getTable_function_type getTable_function_value( &::SireFF::PotentialTable::getTable ); PotentialTable_exposer.def( "getTable" , getTable_function_value , ( bp::arg("molnum") ) , bp::return_value_policy< bp::copy_const_reference >() , "Return the potential table for the passed grid\nThrow: SireError::unavailable_resource\n" ); } { //::SireFF::PotentialTable::getTable typedef ::SireFF::GridPotentialTable const & ( ::SireFF::PotentialTable::*getTable_function_type)( ::SireVol::Grid const & ) const; getTable_function_type getTable_function_value( &::SireFF::PotentialTable::getTable ); PotentialTable_exposer.def( "getTable" , getTable_function_value , ( bp::arg("grid") ) , bp::return_value_policy< bp::copy_const_reference >() , "Return the potential table for the passed grid\nThrow: SireError::unavailable_resource\n" ); } { //::SireFF::PotentialTable::index typedef ::QHash< SireMol::MolNum, int > const & ( ::SireFF::PotentialTable::*index_function_type)( ) const; index_function_type index_function_value( &::SireFF::PotentialTable::index ); PotentialTable_exposer.def( "index" , index_function_value , bp::return_value_policy< bp::copy_const_reference >() , "" ); } { //::SireFF::PotentialTable::indexOf typedef int ( ::SireFF::PotentialTable::*indexOf_function_type)( ::SireMol::MolNum ) const; indexOf_function_type indexOf_function_value( &::SireFF::PotentialTable::indexOf ); PotentialTable_exposer.def( "indexOf" , indexOf_function_value , ( bp::arg("molnum") ) , "Return the index of the molecule with number molnum in this table\nThrow: SireMol::missing_molecule\n" ); } { //::SireFF::PotentialTable::initialiseTable typedef void ( ::SireFF::PotentialTable::*initialiseTable_function_type)( ::SireMol::MolNum ) ; initialiseTable_function_type initialiseTable_function_value( &::SireFF::PotentialTable::initialiseTable ); PotentialTable_exposer.def( "initialiseTable" , initialiseTable_function_value , ( bp::arg("molnum") ) , "Initialise the table for the molecule with number molnum" ); } { //::SireFF::PotentialTable::initialiseTable typedef void ( ::SireFF::PotentialTable::*initialiseTable_function_type)( ::SireVol::Grid const & ) ; initialiseTable_function_type initialiseTable_function_value( &::SireFF::PotentialTable::initialiseTable ); PotentialTable_exposer.def( "initialiseTable" , initialiseTable_function_value , ( bp::arg("grid") ) , "Initialise the table for the grid grid" ); } { //::SireFF::PotentialTable::initialiseTables typedef void ( ::SireFF::PotentialTable::*initialiseTables_function_type)( ) ; initialiseTables_function_type initialiseTables_function_value( &::SireFF::PotentialTable::initialiseTables ); PotentialTable_exposer.def( "initialiseTables" , initialiseTables_function_value , "Initialise all of the tables to have a zero potential" ); } { //::SireFF::PotentialTable::isEmpty typedef bool ( ::SireFF::PotentialTable::*isEmpty_function_type)( ) const; isEmpty_function_type isEmpty_function_value( &::SireFF::PotentialTable::isEmpty ); PotentialTable_exposer.def( "isEmpty" , isEmpty_function_value , "Return whether or not this table is empty" ); } { //::SireFF::PotentialTable::molNums typedef ::QList< SireMol::MolNum > ( ::SireFF::PotentialTable::*molNums_function_type)( ) const; molNums_function_type molNums_function_value( &::SireFF::PotentialTable::molNums ); PotentialTable_exposer.def( "molNums" , molNums_function_value , "" ); } { //::SireFF::PotentialTable::multiply typedef void ( ::SireFF::PotentialTable::*multiply_function_type)( double ) ; multiply_function_type multiply_function_value( &::SireFF::PotentialTable::multiply ); PotentialTable_exposer.def( "multiply" , multiply_function_value , ( bp::arg("value") ) , "Multiply the potential at all atom and grid points by value" ); } { //::SireFF::PotentialTable::nGrids typedef int ( ::SireFF::PotentialTable::*nGrids_function_type)( ) const; nGrids_function_type nGrids_function_value( &::SireFF::PotentialTable::nGrids ); PotentialTable_exposer.def( "nGrids" , nGrids_function_value , "" ); } { //::SireFF::PotentialTable::nMolecules typedef int ( ::SireFF::PotentialTable::*nMolecules_function_type)( ) const; nMolecules_function_type nMolecules_function_value( &::SireFF::PotentialTable::nMolecules ); PotentialTable_exposer.def( "nMolecules" , nMolecules_function_value , "" ); } PotentialTable_exposer.def( bp::self != bp::self ); PotentialTable_exposer.def( bp::self * bp::other< double >() ); PotentialTable_exposer.def( bp::self + bp::self ); PotentialTable_exposer.def( bp::self + bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() ); PotentialTable_exposer.def( bp::self - bp::self ); PotentialTable_exposer.def( bp::self - bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() ); PotentialTable_exposer.def( -bp::self ); PotentialTable_exposer.def( bp::self / bp::other< double >() ); { //::SireFF::PotentialTable::operator= typedef ::SireFF::PotentialTable & ( ::SireFF::PotentialTable::*assign_function_type)( ::SireFF::PotentialTable const & ) ; assign_function_type assign_function_value( &::SireFF::PotentialTable::operator= ); PotentialTable_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() , "" ); } { //::SireFF::PotentialTable::operator= typedef ::SireFF::PotentialTable & ( ::SireFF::PotentialTable::*assign_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ; assign_function_type assign_function_value( &::SireFF::PotentialTable::operator= ); PotentialTable_exposer.def( "assign" , assign_function_value , ( bp::arg("potential") ) , bp::return_self< >() , "" ); } PotentialTable_exposer.def( bp::self == bp::self ); { //::SireFF::PotentialTable::setAll typedef void ( ::SireFF::PotentialTable::*setAll_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ; setAll_function_type setAll_function_value( &::SireFF::PotentialTable::setAll ); PotentialTable_exposer.def( "setAll" , setAll_function_value , ( bp::arg("potential") ) , "Set the potential at all atom and grid points equal to potential" ); } { //::SireFF::PotentialTable::subtract typedef void ( ::SireFF::PotentialTable::*subtract_function_type)( ::SireFF::PotentialTable const & ) ; subtract_function_type subtract_function_value( &::SireFF::PotentialTable::subtract ); PotentialTable_exposer.def( "subtract" , subtract_function_value , ( bp::arg("other") ) , "Subtract the contents of the table other from this table. This will only\nsubtract the potentials for the molecules grids that are in both tables" ); } { //::SireFF::PotentialTable::subtract typedef void ( ::SireFF::PotentialTable::*subtract_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ; subtract_function_type subtract_function_value( &::SireFF::PotentialTable::subtract ); PotentialTable_exposer.def( "subtract" , subtract_function_value , ( bp::arg("potential") ) , "Subtract the potential potential from all of the atom grid points in this table" ); } { //::SireFF::PotentialTable::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireFF::PotentialTable::typeName ); PotentialTable_exposer.def( "typeName" , typeName_function_value , "" ); } { //::SireFF::PotentialTable::what typedef char const * ( ::SireFF::PotentialTable::*what_function_type)( ) const; what_function_type what_function_value( &::SireFF::PotentialTable::what ); PotentialTable_exposer.def( "what" , what_function_value , "" ); } PotentialTable_exposer.staticmethod( "typeName" ); PotentialTable_exposer.def( "__copy__", &__copy__); PotentialTable_exposer.def( "__deepcopy__", &__copy__); PotentialTable_exposer.def( "clone", &__copy__); PotentialTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::PotentialTable >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); PotentialTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::PotentialTable >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); PotentialTable_exposer.def( "__str__", &pvt_get_name); PotentialTable_exposer.def( "__repr__", &pvt_get_name); } }
void register_ForceTable_class(){ { //::SireFF::ForceTable typedef bp::class_< SireFF::ForceTable > ForceTable_exposer_t; ForceTable_exposer_t ForceTable_exposer = ForceTable_exposer_t( "ForceTable", bp::init< >() ); bp::scope ForceTable_scope( ForceTable_exposer ); ForceTable_exposer.def( bp::init< SireMol::MoleculeGroup const & >(( bp::arg("molgroup") )) ); ForceTable_exposer.def( bp::init< SireFF::ForceTable const & >(( bp::arg("other") )) ); { //::SireFF::ForceTable::add typedef void ( ::SireFF::ForceTable::*add_function_type )( ::SireFF::ForceTable const & ) ; add_function_type add_function_value( &::SireFF::ForceTable::add ); ForceTable_exposer.def( "add" , add_function_value , ( bp::arg("other") ) ); } { //::SireFF::ForceTable::add typedef void ( ::SireFF::ForceTable::*add_function_type )( ::SireMaths::Vector const & ) ; add_function_type add_function_value( &::SireFF::ForceTable::add ); ForceTable_exposer.def( "add" , add_function_value , ( bp::arg("force") ) ); } { //::SireFF::ForceTable::assertContainsTableFor typedef void ( ::SireFF::ForceTable::*assertContainsTableFor_function_type )( ::SireMol::MolNum ) const; assertContainsTableFor_function_type assertContainsTableFor_function_value( &::SireFF::ForceTable::assertContainsTableFor ); ForceTable_exposer.def( "assertContainsTableFor" , assertContainsTableFor_function_value , ( bp::arg("molnum") ) ); } { //::SireFF::ForceTable::constGetTable typedef ::SireFF::MolForceTable const & ( ::SireFF::ForceTable::*constGetTable_function_type )( ::SireMol::MolNum ) const; constGetTable_function_type constGetTable_function_value( &::SireFF::ForceTable::constGetTable ); ForceTable_exposer.def( "constGetTable" , constGetTable_function_value , ( bp::arg("molnum") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireFF::ForceTable::containsTable typedef bool ( ::SireFF::ForceTable::*containsTable_function_type )( ::SireMol::MolNum ) const; containsTable_function_type containsTable_function_value( &::SireFF::ForceTable::containsTable ); ForceTable_exposer.def( "containsTable" , containsTable_function_value , ( bp::arg("molnum") ) ); } { //::SireFF::ForceTable::count typedef int ( ::SireFF::ForceTable::*count_function_type )( ) const; count_function_type count_function_value( &::SireFF::ForceTable::count ); ForceTable_exposer.def( "count" , count_function_value ); } { //::SireFF::ForceTable::divide typedef void ( ::SireFF::ForceTable::*divide_function_type )( double ) ; divide_function_type divide_function_value( &::SireFF::ForceTable::divide ); ForceTable_exposer.def( "divide" , divide_function_value , ( bp::arg("value") ) ); } { //::SireFF::ForceTable::getTable typedef ::SireFF::MolForceTable const & ( ::SireFF::ForceTable::*getTable_function_type )( ::SireMol::MolNum ) const; getTable_function_type getTable_function_value( &::SireFF::ForceTable::getTable ); ForceTable_exposer.def( "getTable" , getTable_function_value , ( bp::arg("molnum") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireFF::ForceTable::index typedef ::QHash< SireMol::MolNum, int > const & ( ::SireFF::ForceTable::*index_function_type )( ) const; index_function_type index_function_value( &::SireFF::ForceTable::index ); ForceTable_exposer.def( "index" , index_function_value , bp::return_value_policy< bp::copy_const_reference >() ); } { //::SireFF::ForceTable::indexOf typedef int ( ::SireFF::ForceTable::*indexOf_function_type )( ::SireMol::MolNum ) const; indexOf_function_type indexOf_function_value( &::SireFF::ForceTable::indexOf ); ForceTable_exposer.def( "indexOf" , indexOf_function_value , ( bp::arg("molnum") ) ); } { //::SireFF::ForceTable::initialiseTable typedef void ( ::SireFF::ForceTable::*initialiseTable_function_type )( ::SireMol::MolNum ) ; initialiseTable_function_type initialiseTable_function_value( &::SireFF::ForceTable::initialiseTable ); ForceTable_exposer.def( "initialiseTable" , initialiseTable_function_value , ( bp::arg("molnum") ) ); } { //::SireFF::ForceTable::initialiseTables typedef void ( ::SireFF::ForceTable::*initialiseTables_function_type )( ) ; initialiseTables_function_type initialiseTables_function_value( &::SireFF::ForceTable::initialiseTables ); ForceTable_exposer.def( "initialiseTables" , initialiseTables_function_value ); } { //::SireFF::ForceTable::molNums typedef ::QList< SireMol::MolNum > ( ::SireFF::ForceTable::*molNums_function_type )( ) const; molNums_function_type molNums_function_value( &::SireFF::ForceTable::molNums ); ForceTable_exposer.def( "molNums" , molNums_function_value ); } { //::SireFF::ForceTable::multiply typedef void ( ::SireFF::ForceTable::*multiply_function_type )( double ) ; multiply_function_type multiply_function_value( &::SireFF::ForceTable::multiply ); ForceTable_exposer.def( "multiply" , multiply_function_value , ( bp::arg("value") ) ); } ForceTable_exposer.def( bp::self != bp::self ); ForceTable_exposer.def( bp::self * bp::other< double >() ); ForceTable_exposer.def( bp::self + bp::self ); ForceTable_exposer.def( bp::self + bp::other< SireMaths::Vector >() ); ForceTable_exposer.def( bp::self - bp::self ); ForceTable_exposer.def( bp::self - bp::other< SireMaths::Vector >() ); ForceTable_exposer.def( -bp::self ); ForceTable_exposer.def( bp::self / bp::other< double >() ); { //::SireFF::ForceTable::operator= typedef ::SireFF::ForceTable & ( ::SireFF::ForceTable::*assign_function_type )( ::SireFF::ForceTable const & ) ; assign_function_type assign_function_value( &::SireFF::ForceTable::operator= ); ForceTable_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() ); } { //::SireFF::ForceTable::operator= typedef ::SireFF::ForceTable & ( ::SireFF::ForceTable::*assign_function_type )( ::SireMaths::Vector const & ) ; assign_function_type assign_function_value( &::SireFF::ForceTable::operator= ); ForceTable_exposer.def( "assign" , assign_function_value , ( bp::arg("force") ) , bp::return_self< >() ); } ForceTable_exposer.def( bp::self == bp::self ); { //::SireFF::ForceTable::setAll typedef void ( ::SireFF::ForceTable::*setAll_function_type )( ::SireMaths::Vector const & ) ; setAll_function_type setAll_function_value( &::SireFF::ForceTable::setAll ); ForceTable_exposer.def( "setAll" , setAll_function_value , ( bp::arg("force") ) ); } { //::SireFF::ForceTable::subtract typedef void ( ::SireFF::ForceTable::*subtract_function_type )( ::SireFF::ForceTable const & ) ; subtract_function_type subtract_function_value( &::SireFF::ForceTable::subtract ); ForceTable_exposer.def( "subtract" , subtract_function_value , ( bp::arg("other") ) ); } { //::SireFF::ForceTable::subtract typedef void ( ::SireFF::ForceTable::*subtract_function_type )( ::SireMaths::Vector const & ) ; subtract_function_type subtract_function_value( &::SireFF::ForceTable::subtract ); ForceTable_exposer.def( "subtract" , subtract_function_value , ( bp::arg("force") ) ); } { //::SireFF::ForceTable::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireFF::ForceTable::typeName ); ForceTable_exposer.def( "typeName" , typeName_function_value ); } { //::SireFF::ForceTable::what typedef char const * ( ::SireFF::ForceTable::*what_function_type )( ) const; what_function_type what_function_value( &::SireFF::ForceTable::what ); ForceTable_exposer.def( "what" , what_function_value ); } ForceTable_exposer.staticmethod( "typeName" ); ForceTable_exposer.def( "__copy__", &__copy__); ForceTable_exposer.def( "__deepcopy__", &__copy__); ForceTable_exposer.def( "clone", &__copy__); ForceTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::ForceTable >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); ForceTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::ForceTable >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); ForceTable_exposer.def( "__str__", &pvt_get_name); ForceTable_exposer.def( "__repr__", &pvt_get_name); ForceTable_exposer.def( "__len__", &__len_count< ::SireFF::ForceTable > ); } }