void register_GridPotentialTable_class(){
{ //::SireFF::GridPotentialTable
typedef bp::class_< SireFF::GridPotentialTable > GridPotentialTable_exposer_t;
GridPotentialTable_exposer_t GridPotentialTable_exposer = GridPotentialTable_exposer_t( "GridPotentialTable", "A GridPotentialTable contains the potentials at point specified by a grid", bp::init< >("Null constructor") );
bp::scope GridPotentialTable_scope( GridPotentialTable_exposer );
GridPotentialTable_exposer.def( bp::init< SireVol::Grid const & >(( bp::arg("grid") ), "Construct to hold the potential at each of the points of the passed grid") );
GridPotentialTable_exposer.def( bp::init< SireFF::GridPotentialTable const & >(( bp::arg("other") ), "Copy constructor") );
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type)( int,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("ipoint"), bp::arg("potential") )
, "Add the potential potential onto the potential for the ipointth grid point\nThrow: SireError::invalid_index\n" );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type)( ::SireFF::GridPotentialTable const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("other") )
, "Add the potential in other onto that for this table - this only\nadds the potential if the two grids are identical" );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("potential") )
, "Add the potential potential to all of the points in this table" );
}
{ //::SireFF::GridPotentialTable::at
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*at_function_type)( int ) const;
at_function_type at_function_value( &::SireFF::GridPotentialTable::at );
GridPotentialTable_exposer.def(
"at"
, at_function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >()
, "Return the potential value of the ith grid point\nThrow: SireError::invalid_index\n" );
}
{ //::SireFF::GridPotentialTable::count
typedef int ( ::SireFF::GridPotentialTable::*count_function_type)( ) const;
count_function_type count_function_value( &::SireFF::GridPotentialTable::count );
GridPotentialTable_exposer.def(
"count"
, count_function_value
, "Return the number of grid points (and thus potential values)" );
}
{ //::SireFF::GridPotentialTable::divide
typedef void ( ::SireFF::GridPotentialTable::*divide_function_type)( double ) ;
divide_function_type divide_function_value( &::SireFF::GridPotentialTable::divide );
GridPotentialTable_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("value") )
, "Divide the potential at all of the points in this table by value" );
}
{ //::SireFF::GridPotentialTable::grid
typedef ::SireVol::Grid const & ( ::SireFF::GridPotentialTable::*grid_function_type)( ) const;
grid_function_type grid_function_value( &::SireFF::GridPotentialTable::grid );
GridPotentialTable_exposer.def(
"grid"
, grid_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "Return the grid that contains the points at which the potential is\nevaluated - the order of points in the grid is the same as the order\nof potential values in this table" );
}
{ //::SireFF::GridPotentialTable::initialise
typedef void ( ::SireFF::GridPotentialTable::*initialise_function_type)( ) ;
initialise_function_type initialise_function_value( &::SireFF::GridPotentialTable::initialise );
GridPotentialTable_exposer.def(
"initialise"
, initialise_function_value
, "Initialise the potential at each grid point to equal 0" );
}
{ //::SireFF::GridPotentialTable::multiply
typedef void ( ::SireFF::GridPotentialTable::*multiply_function_type)( double ) ;
multiply_function_type multiply_function_value( &::SireFF::GridPotentialTable::multiply );
GridPotentialTable_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("value") )
, "Multiply the potential at all of the points in this table by value" );
}
{ //::SireFF::GridPotentialTable::nPoints
typedef int ( ::SireFF::GridPotentialTable::*nPoints_function_type)( ) const;
nPoints_function_type nPoints_function_value( &::SireFF::GridPotentialTable::nPoints );
GridPotentialTable_exposer.def(
"nPoints"
, nPoints_function_value
, "Return the number of grid points (and thus potential values)" );
}
GridPotentialTable_exposer.def( bp::self != bp::self );
GridPotentialTable_exposer.def( bp::self * bp::other< double >() );
GridPotentialTable_exposer.def( bp::self + bp::self );
GridPotentialTable_exposer.def( bp::self + bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( bp::self - bp::self );
GridPotentialTable_exposer.def( bp::self - bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( -bp::self );
GridPotentialTable_exposer.def( bp::self / bp::other< double >() );
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type)( ::SireFF::GridPotentialTable const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("potential") )
, bp::return_self< >()
, "" );
}
GridPotentialTable_exposer.def( bp::self == bp::self );
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy & ( ::SireFF::GridPotentialTable::*__getitem___function_type)( int ) ;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_internal_reference< >()
, "" );
}
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*__getitem___function_type)( int ) const;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireFF::GridPotentialTable::setAll
typedef void ( ::SireFF::GridPotentialTable::*setAll_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
setAll_function_type setAll_function_value( &::SireFF::GridPotentialTable::setAll );
GridPotentialTable_exposer.def(
"setAll"
, setAll_function_value
, ( bp::arg("potential") )
, "Set the potential at all of the points in this table equal to potential" );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type)( int,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("ipoint"), bp::arg("potential") )
, "Subtract the potential potential from the potential for the ipointth grid point\nThrow: SireError::invalid_index\n" );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type)( ::SireFF::GridPotentialTable const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("other") )
, "Subtract the potential in other from that for this table - this only\nsubtracts the potential if the two grids are identical" );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("potential") )
, "Subtract the potential potential from all of the points in this table" );
}
{ //::SireFF::GridPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::GridPotentialTable::*toVector_function_type)( ) const;
toVector_function_type toVector_function_value( &::SireFF::GridPotentialTable::toVector );
GridPotentialTable_exposer.def(
"toVector"
, toVector_function_value
, "Return the array of potential values - the order is the same\nas the order of points in the grid" );
}
{ //::SireFF::GridPotentialTable::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::GridPotentialTable::typeName );
GridPotentialTable_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
GridPotentialTable_exposer.staticmethod( "typeName" );
GridPotentialTable_exposer.def( "__copy__", &__copy__);
GridPotentialTable_exposer.def( "__deepcopy__", &__copy__);
GridPotentialTable_exposer.def( "clone", &__copy__);
GridPotentialTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__str__", &pvt_get_name);
GridPotentialTable_exposer.def( "__repr__", &pvt_get_name);
GridPotentialTable_exposer.def( "__len__", &__len_count< ::SireFF::GridPotentialTable > );
}
}
void register_Expression_class(){
{ //::SireCAS::Expression
typedef bp::class_< SireCAS::Expression > Expression_exposer_t;
Expression_exposer_t Expression_exposer = Expression_exposer_t( "Expression", bp::init< >() );
bp::scope Expression_scope( Expression_exposer );
Expression_exposer.def( bp::init< int >(( bp::arg("constant") )) );
Expression_exposer.def( bp::init< SireMaths::Rational const & >(( bp::arg("constant") )) );
Expression_exposer.def( bp::init< double >(( bp::arg("constant") )) );
Expression_exposer.def( bp::init< SireMaths::Complex const & >(( bp::arg("constant") )) );
Expression_exposer.def( bp::init< SireCAS::ExpressionBase const & >(( bp::arg("base") )) );
Expression_exposer.def( bp::init< SireCAS::ExBase const & >(( bp::arg("base") )) );
Expression_exposer.def( bp::init< SireCAS::Expression const & >(( bp::arg("other") )) );
{ //::SireCAS::Expression::add
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*add_function_type )( ::SireCAS::Expression const & ) const;
add_function_type add_function_value( &::SireCAS::Expression::add );
Expression_exposer.def(
"add"
, add_function_value
, ( bp::arg("ex") ) );
}
{ //::SireCAS::Expression::add
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*add_function_type )( double ) const;
add_function_type add_function_value( &::SireCAS::Expression::add );
Expression_exposer.def(
"add"
, add_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::add
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*add_function_type )( ::SireMaths::Complex const & ) const;
add_function_type add_function_value( &::SireCAS::Expression::add );
Expression_exposer.def(
"add"
, add_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::base
typedef ::SireCAS::ExpressionBase const & ( ::SireCAS::Expression::*base_function_type )( ) const;
base_function_type base_function_value( &::SireCAS::Expression::base );
Expression_exposer.def(
"base"
, base_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireCAS::Expression::children
typedef ::SireCAS::Expressions ( ::SireCAS::Expression::*children_function_type )( ) const;
children_function_type children_function_value( &::SireCAS::Expression::children );
Expression_exposer.def(
"children"
, children_function_value );
}
{ //::SireCAS::Expression::conjugate
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*conjugate_function_type )( ) const;
conjugate_function_type conjugate_function_value( &::SireCAS::Expression::conjugate );
Expression_exposer.def(
"conjugate"
, conjugate_function_value );
}
{ //::SireCAS::Expression::cubed
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*cubed_function_type )( ) const;
cubed_function_type cubed_function_value( &::SireCAS::Expression::cubed );
Expression_exposer.def(
"cubed"
, cubed_function_value );
}
{ //::SireCAS::Expression::diff
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*diff_function_type )( ::SireCAS::Symbol const &,int ) const;
diff_function_type diff_function_value( &::SireCAS::Expression::diff );
Expression_exposer.def(
"diff"
, diff_function_value
, ( bp::arg("symbol"), bp::arg("level")=(int)(1) ) );
}
{ //::SireCAS::Expression::differentiate
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*differentiate_function_type )( ::SireCAS::Symbol const &,int ) const;
differentiate_function_type differentiate_function_value( &::SireCAS::Expression::differentiate );
Expression_exposer.def(
"differentiate"
, differentiate_function_value
, ( bp::arg("symbol"), bp::arg("level")=(int)(1) ) );
}
{ //::SireCAS::Expression::divide
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*divide_function_type )( ::SireCAS::Expression const & ) const;
divide_function_type divide_function_value( &::SireCAS::Expression::divide );
Expression_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("ex") ) );
}
{ //::SireCAS::Expression::divide
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*divide_function_type )( double ) const;
divide_function_type divide_function_value( &::SireCAS::Expression::divide );
Expression_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::divide
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*divide_function_type )( ::SireMaths::Complex const & ) const;
divide_function_type divide_function_value( &::SireCAS::Expression::divide );
Expression_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::evaluate
typedef double ( ::SireCAS::Expression::*evaluate_function_type )( ::SireCAS::Values const & ) const;
evaluate_function_type evaluate_function_value( &::SireCAS::Expression::evaluate );
Expression_exposer.def(
"evaluate"
, evaluate_function_value
, ( bp::arg("values") ) );
}
{ //::SireCAS::Expression::evaluate
typedef ::SireMaths::Complex ( ::SireCAS::Expression::*evaluate_function_type )( ::SireCAS::ComplexValues const & ) const;
evaluate_function_type evaluate_function_value( &::SireCAS::Expression::evaluate );
Expression_exposer.def(
"evaluate"
, evaluate_function_value
, ( bp::arg("values") ) );
}
{ //::SireCAS::Expression::expand
typedef ::QList< SireCAS::Factor > ( ::SireCAS::Expression::*expand_function_type )( ::SireCAS::Symbol const & ) const;
expand_function_type expand_function_value( &::SireCAS::Expression::expand );
Expression_exposer.def(
"expand"
, expand_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireCAS::Expression::factor
typedef double ( ::SireCAS::Expression::*factor_function_type )( ) const;
factor_function_type factor_function_value( &::SireCAS::Expression::factor );
Expression_exposer.def(
"factor"
, factor_function_value );
}
{ //::SireCAS::Expression::functions
typedef ::SireCAS::Functions ( ::SireCAS::Expression::*functions_function_type )( ) const;
functions_function_type functions_function_value( &::SireCAS::Expression::functions );
Expression_exposer.def(
"functions"
, functions_function_value );
}
{ //::SireCAS::Expression::hash
typedef ::uint ( ::SireCAS::Expression::*hash_function_type )( ) const;
hash_function_type hash_function_value( &::SireCAS::Expression::hash );
Expression_exposer.def(
"hash"
, hash_function_value );
}
{ //::SireCAS::Expression::integ
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*integ_function_type )( ::SireCAS::Symbol const & ) const;
integ_function_type integ_function_value( &::SireCAS::Expression::integ );
Expression_exposer.def(
"integ"
, integ_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireCAS::Expression::integrate
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*integrate_function_type )( ::SireCAS::Symbol const & ) const;
integrate_function_type integrate_function_value( &::SireCAS::Expression::integrate );
Expression_exposer.def(
"integrate"
, integrate_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireCAS::Expression::invert
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*invert_function_type )( ) const;
invert_function_type invert_function_value( &::SireCAS::Expression::invert );
Expression_exposer.def(
"invert"
, invert_function_value );
}
{ //::SireCAS::Expression::isComplex
typedef bool ( ::SireCAS::Expression::*isComplex_function_type )( ) const;
isComplex_function_type isComplex_function_value( &::SireCAS::Expression::isComplex );
Expression_exposer.def(
"isComplex"
, isComplex_function_value );
}
{ //::SireCAS::Expression::isCompound
typedef bool ( ::SireCAS::Expression::*isCompound_function_type )( ) const;
isCompound_function_type isCompound_function_value( &::SireCAS::Expression::isCompound );
Expression_exposer.def(
"isCompound"
, isCompound_function_value );
}
{ //::SireCAS::Expression::isConstant
typedef bool ( ::SireCAS::Expression::*isConstant_function_type )( ) const;
isConstant_function_type isConstant_function_value( &::SireCAS::Expression::isConstant );
Expression_exposer.def(
"isConstant"
, isConstant_function_value );
}
{ //::SireCAS::Expression::isFunction
typedef bool ( ::SireCAS::Expression::*isFunction_function_type )( ::SireCAS::Symbol const & ) const;
isFunction_function_type isFunction_function_value( &::SireCAS::Expression::isFunction );
Expression_exposer.def(
"isFunction"
, isFunction_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireCAS::Expression::isZero
typedef bool ( ::SireCAS::Expression::*isZero_function_type )( ) const;
isZero_function_type isZero_function_value( &::SireCAS::Expression::isZero );
Expression_exposer.def(
"isZero"
, isZero_function_value );
}
{ //::SireCAS::Expression::multiply
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*multiply_function_type )( ::SireCAS::Expression const & ) const;
multiply_function_type multiply_function_value( &::SireCAS::Expression::multiply );
Expression_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("ex") ) );
}
{ //::SireCAS::Expression::multiply
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*multiply_function_type )( double ) const;
multiply_function_type multiply_function_value( &::SireCAS::Expression::multiply );
Expression_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::multiply
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*multiply_function_type )( ::SireMaths::Complex const & ) const;
multiply_function_type multiply_function_value( &::SireCAS::Expression::multiply );
Expression_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::negate
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*negate_function_type )( ) const;
negate_function_type negate_function_value( &::SireCAS::Expression::negate );
Expression_exposer.def(
"negate"
, negate_function_value );
}
Expression_exposer.def( bp::self != bp::self );
{ //::SireCAS::Expression::operator()
typedef double ( ::SireCAS::Expression::*__call___function_type )( ::SireCAS::Values const & ) const;
__call___function_type __call___function_value( &::SireCAS::Expression::operator() );
Expression_exposer.def(
"__call__"
, __call___function_value
, ( bp::arg("values") ) );
}
{ //::SireCAS::Expression::operator()
typedef ::SireMaths::Complex ( ::SireCAS::Expression::*__call___function_type )( ::SireCAS::ComplexValues const & ) const;
__call___function_type __call___function_value( &::SireCAS::Expression::operator() );
Expression_exposer.def(
"__call__"
, __call___function_value
, ( bp::arg("values") ) );
}
Expression_exposer.def( -bp::self );
{ //::SireCAS::Expression::operator=
typedef ::SireCAS::Expression & ( ::SireCAS::Expression::*assign_function_type )( ::SireCAS::Expression const & ) ;
assign_function_type assign_function_value( &::SireCAS::Expression::operator= );
Expression_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
Expression_exposer.def( bp::self == bp::self );
{ //::SireCAS::Expression::pow
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*pow_function_type )( int ) const;
pow_function_type pow_function_value( &::SireCAS::Expression::pow );
Expression_exposer.def(
"pow"
, pow_function_value
, ( bp::arg("n") ) );
}
{ //::SireCAS::Expression::pow
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*pow_function_type )( ::SireMaths::Rational const & ) const;
pow_function_type pow_function_value( &::SireCAS::Expression::pow );
Expression_exposer.def(
"pow"
, pow_function_value
, ( bp::arg("n") ) );
}
{ //::SireCAS::Expression::pow
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*pow_function_type )( double ) const;
pow_function_type pow_function_value( &::SireCAS::Expression::pow );
Expression_exposer.def(
"pow"
, pow_function_value
, ( bp::arg("n") ) );
}
{ //::SireCAS::Expression::pow
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*pow_function_type )( ::SireMaths::Complex const & ) const;
pow_function_type pow_function_value( &::SireCAS::Expression::pow );
Expression_exposer.def(
"pow"
, pow_function_value
, ( bp::arg("n") ) );
}
{ //::SireCAS::Expression::pow
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*pow_function_type )( ::SireCAS::Expression const & ) const;
pow_function_type pow_function_value( &::SireCAS::Expression::pow );
Expression_exposer.def(
"pow"
, pow_function_value
, ( bp::arg("n") ) );
}
{ //::SireCAS::Expression::root
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*root_function_type )( int ) const;
root_function_type root_function_value( &::SireCAS::Expression::root );
Expression_exposer.def(
"root"
, root_function_value
, ( bp::arg("n") ) );
}
{ //::SireCAS::Expression::series
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*series_function_type )( ::SireCAS::Symbol const &,int ) const;
series_function_type series_function_value( &::SireCAS::Expression::series );
Expression_exposer.def(
"series"
, series_function_value
, ( bp::arg("symbol"), bp::arg("order") ) );
}
{ //::SireCAS::Expression::simplify
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*simplify_function_type )( int ) const;
simplify_function_type simplify_function_value( &::SireCAS::Expression::simplify );
Expression_exposer.def(
"simplify"
, simplify_function_value
, ( bp::arg("options")=(int)(0) ) );
}
{ //::SireCAS::Expression::squared
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*squared_function_type )( ) const;
squared_function_type squared_function_value( &::SireCAS::Expression::squared );
Expression_exposer.def(
"squared"
, squared_function_value );
}
{ //::SireCAS::Expression::substitute
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*substitute_function_type )( ::SireCAS::Identities const & ) const;
substitute_function_type substitute_function_value( &::SireCAS::Expression::substitute );
Expression_exposer.def(
"substitute"
, substitute_function_value
, ( bp::arg("identities") ) );
}
{ //::SireCAS::Expression::subtract
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*subtract_function_type )( ::SireCAS::Expression const & ) const;
subtract_function_type subtract_function_value( &::SireCAS::Expression::subtract );
Expression_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("ex") ) );
}
{ //::SireCAS::Expression::subtract
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*subtract_function_type )( double ) const;
subtract_function_type subtract_function_value( &::SireCAS::Expression::subtract );
Expression_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::subtract
typedef ::SireCAS::Expression ( ::SireCAS::Expression::*subtract_function_type )( ::SireMaths::Complex const & ) const;
subtract_function_type subtract_function_value( &::SireCAS::Expression::subtract );
Expression_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("val") ) );
}
{ //::SireCAS::Expression::symbols
typedef ::SireCAS::Symbols ( ::SireCAS::Expression::*symbols_function_type )( ) const;
symbols_function_type symbols_function_value( &::SireCAS::Expression::symbols );
Expression_exposer.def(
"symbols"
, symbols_function_value );
}
{ //::SireCAS::Expression::toString
typedef ::QString ( ::SireCAS::Expression::*toString_function_type )( ) const;
toString_function_type toString_function_value( &::SireCAS::Expression::toString );
Expression_exposer.def(
"toString"
, toString_function_value );
}
{ //::SireCAS::Expression::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireCAS::Expression::typeName );
Expression_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireCAS::Expression::what
typedef char const * ( ::SireCAS::Expression::*what_function_type )( ) const;
what_function_type what_function_value( &::SireCAS::Expression::what );
Expression_exposer.def(
"what"
, what_function_value );
}
Expression_exposer.staticmethod( "typeName" );
Expression_exposer.def( bp::self * bp::other< SireMaths::Complex >() );
Expression_exposer.def( bp::other< SireMaths::Complex >() * bp::self );
Expression_exposer.def( bp::self * bp::other< double >() );
Expression_exposer.def( bp::other< double >() * bp::self );
Expression_exposer.def( bp::self * bp::self );
Expression_exposer.def( bp::self * bp::other< SireCAS::ExBase >() );
Expression_exposer.def( bp::other< SireMaths::Complex >() + bp::self );
Expression_exposer.def( bp::self + bp::other< SireMaths::Complex >() );
Expression_exposer.def( bp::other< double >() + bp::self );
Expression_exposer.def( bp::self + bp::other< double >() );
Expression_exposer.def( bp::self + bp::self );
Expression_exposer.def( bp::self + bp::other< SireCAS::ExBase >() );
Expression_exposer.def( bp::other< double >() - bp::self );
Expression_exposer.def( bp::self - bp::other< double >() );
Expression_exposer.def( bp::self - bp::self );
Expression_exposer.def( bp::self - bp::other< SireCAS::ExBase >() );
Expression_exposer.def( bp::other< SireMaths::Complex >() / bp::self );
Expression_exposer.def( bp::self / bp::other< SireMaths::Complex >() );
Expression_exposer.def( bp::other< double >() / bp::self );
Expression_exposer.def( bp::self / bp::other< double >() );
Expression_exposer.def( bp::self / bp::self );
Expression_exposer.def( bp::self / bp::other< SireCAS::ExBase >() );
Expression_exposer.def( self + self );
Expression_exposer.def( self - self );
Expression_exposer.def( self * self );
Expression_exposer.def( self / self );
Expression_exposer.def( other<double>() + self );
Expression_exposer.def( other<double>() - self );
Expression_exposer.def( other<double>() * self );
Expression_exposer.def( other<double>() / self );
Expression_exposer.def( self + other<double>() );
Expression_exposer.def( self - other<double>() );
Expression_exposer.def( self * other<double>() );
Expression_exposer.def( self / other<double>() );
Expression_exposer.def( other<SireMaths::Complex>() + self );
Expression_exposer.def( other<SireMaths::Complex>() - self );
Expression_exposer.def( other<SireMaths::Complex>() * self );
Expression_exposer.def( other<SireMaths::Complex>() / self );
Expression_exposer.def( self + other<SireMaths::Complex>() );
Expression_exposer.def( self - other<SireMaths::Complex>() );
Expression_exposer.def( self * other<SireMaths::Complex>() );
Expression_exposer.def( self / other<SireMaths::Complex>() );
Expression_exposer.def( other<SireCAS::ExBase>() + self );
Expression_exposer.def( other<SireCAS::ExBase>() - self );
Expression_exposer.def( other<SireCAS::ExBase>() * self );
Expression_exposer.def( other<SireCAS::ExBase>() / self );
Expression_exposer.def( self + other<SireCAS::ExBase>() );
Expression_exposer.def( self - other<SireCAS::ExBase>() );
Expression_exposer.def( self * other<SireCAS::ExBase>() );
Expression_exposer.def( self / other<SireCAS::ExBase>() );
Expression_exposer.def( "__copy__", &__copy__);
Expression_exposer.def( "__deepcopy__", &__copy__);
Expression_exposer.def( "clone", &__copy__);
Expression_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireCAS::Expression >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Expression_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireCAS::Expression >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Expression_exposer.def( "__str__", &__str__< ::SireCAS::Expression > );
Expression_exposer.def( "__repr__", &__str__< ::SireCAS::Expression > );
}
}
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_MolPotentialTable_class(){
{ //::SireFF::MolPotentialTable
typedef bp::class_< SireFF::MolPotentialTable > MolPotentialTable_exposer_t;
MolPotentialTable_exposer_t MolPotentialTable_exposer = MolPotentialTable_exposer_t( "MolPotentialTable", bp::init< >() );
bp::scope MolPotentialTable_scope( MolPotentialTable_exposer );
MolPotentialTable_exposer.def( bp::init< SireMol::MoleculeView const & >(( bp::arg("molview") )) );
MolPotentialTable_exposer.def( bp::init< SireFF::MolPotentialTable const & >(( bp::arg("other") )) );
{ //::SireFF::MolPotentialTable::add
typedef bool ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireMol::CGAtomIdx const &,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("cgatomidx"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::add
typedef bool ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireMol::AtomSelection const &,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("selected_atoms"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::add
typedef void ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireFF::MolPotentialTable const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::MolPotentialTable::add
typedef void ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::divide
typedef void ( ::SireFF::MolPotentialTable::*divide_function_type )( double ) ;
divide_function_type divide_function_value( &::SireFF::MolPotentialTable::divide );
MolPotentialTable_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::MolPotentialTable::initialise
typedef void ( ::SireFF::MolPotentialTable::*initialise_function_type )( ) ;
initialise_function_type initialise_function_value( &::SireFF::MolPotentialTable::initialise );
MolPotentialTable_exposer.def(
"initialise"
, initialise_function_value );
}
{ //::SireFF::MolPotentialTable::map
typedef int ( ::SireFF::MolPotentialTable::*map_function_type )( ::SireMol::CGIdx ) const;
map_function_type map_function_value( &::SireFF::MolPotentialTable::map );
MolPotentialTable_exposer.def(
"map"
, map_function_value
, ( bp::arg("cgidx") ) );
}
{ //::SireFF::MolPotentialTable::molNum
typedef ::SireMol::MolNum ( ::SireFF::MolPotentialTable::*molNum_function_type )( ) const;
molNum_function_type molNum_function_value( &::SireFF::MolPotentialTable::molNum );
MolPotentialTable_exposer.def(
"molNum"
, molNum_function_value );
}
{ //::SireFF::MolPotentialTable::molUID
typedef ::QUuid const & ( ::SireFF::MolPotentialTable::*molUID_function_type )( ) const;
molUID_function_type molUID_function_value( &::SireFF::MolPotentialTable::molUID );
MolPotentialTable_exposer.def(
"molUID"
, molUID_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireFF::MolPotentialTable::multiply
typedef void ( ::SireFF::MolPotentialTable::*multiply_function_type )( double ) ;
multiply_function_type multiply_function_value( &::SireFF::MolPotentialTable::multiply );
MolPotentialTable_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::MolPotentialTable::nCutGroups
typedef int ( ::SireFF::MolPotentialTable::*nCutGroups_function_type )( ) const;
nCutGroups_function_type nCutGroups_function_value( &::SireFF::MolPotentialTable::nCutGroups );
MolPotentialTable_exposer.def(
"nCutGroups"
, nCutGroups_function_value );
}
{ //::SireFF::MolPotentialTable::nSelectedCutGroups
typedef int ( ::SireFF::MolPotentialTable::*nSelectedCutGroups_function_type )( ) const;
nSelectedCutGroups_function_type nSelectedCutGroups_function_value( &::SireFF::MolPotentialTable::nSelectedCutGroups );
MolPotentialTable_exposer.def(
"nSelectedCutGroups"
, nSelectedCutGroups_function_value );
}
MolPotentialTable_exposer.def( bp::self != bp::self );
MolPotentialTable_exposer.def( bp::self * bp::other< double >() );
MolPotentialTable_exposer.def( bp::self + bp::self );
MolPotentialTable_exposer.def( bp::self + bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
MolPotentialTable_exposer.def( bp::self - bp::self );
MolPotentialTable_exposer.def( bp::self - bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
MolPotentialTable_exposer.def( -bp::self );
MolPotentialTable_exposer.def( bp::self / bp::other< double >() );
{ //::SireFF::MolPotentialTable::operator=
typedef ::SireFF::MolPotentialTable & ( ::SireFF::MolPotentialTable::*assign_function_type )( ::SireFF::MolPotentialTable const & ) ;
assign_function_type assign_function_value( &::SireFF::MolPotentialTable::operator= );
MolPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
{ //::SireFF::MolPotentialTable::operator=
typedef ::SireFF::MolPotentialTable & ( ::SireFF::MolPotentialTable::*assign_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
assign_function_type assign_function_value( &::SireFF::MolPotentialTable::operator= );
MolPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("potential") )
, bp::return_self< >() );
}
MolPotentialTable_exposer.def( bp::self == bp::self );
{ //::SireFF::MolPotentialTable::selected
typedef bool ( ::SireFF::MolPotentialTable::*selected_function_type )( ::SireMol::CGIdx ) const;
selected_function_type selected_function_value( &::SireFF::MolPotentialTable::selected );
MolPotentialTable_exposer.def(
"selected"
, selected_function_value
, ( bp::arg("cgidx") ) );
}
{ //::SireFF::MolPotentialTable::selectedAll
typedef bool ( ::SireFF::MolPotentialTable::*selectedAll_function_type )( ) const;
selectedAll_function_type selectedAll_function_value( &::SireFF::MolPotentialTable::selectedAll );
MolPotentialTable_exposer.def(
"selectedAll"
, selectedAll_function_value );
}
{ //::SireFF::MolPotentialTable::setAll
typedef void ( ::SireFF::MolPotentialTable::*setAll_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
setAll_function_type setAll_function_value( &::SireFF::MolPotentialTable::setAll );
MolPotentialTable_exposer.def(
"setAll"
, setAll_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef bool ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireMol::CGAtomIdx const &,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("cgatomidx"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef bool ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireMol::AtomSelection const &,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("selected_atoms"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef void ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireFF::MolPotentialTable const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef void ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::MolPotentialTable::*toVector_function_type )( ) const;
toVector_function_type toVector_function_value( &::SireFF::MolPotentialTable::toVector );
MolPotentialTable_exposer.def(
"toVector"
, toVector_function_value );
}
{ //::SireFF::MolPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::MolPotentialTable::*toVector_function_type )( ::SireMol::AtomSelection const & ) const;
toVector_function_type toVector_function_value( &::SireFF::MolPotentialTable::toVector );
MolPotentialTable_exposer.def(
"toVector"
, toVector_function_value
, ( bp::arg("selection") ) );
}
{ //::SireFF::MolPotentialTable::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::MolPotentialTable::typeName );
MolPotentialTable_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireFF::MolPotentialTable::what
typedef char const * ( ::SireFF::MolPotentialTable::*what_function_type )( ) const;
what_function_type what_function_value( &::SireFF::MolPotentialTable::what );
MolPotentialTable_exposer.def(
"what"
, what_function_value );
}
MolPotentialTable_exposer.staticmethod( "typeName" );
MolPotentialTable_exposer.def( "__copy__", &__copy__);
MolPotentialTable_exposer.def( "__deepcopy__", &__copy__);
MolPotentialTable_exposer.def( "clone", &__copy__);
MolPotentialTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::MolPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
MolPotentialTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::MolPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
MolPotentialTable_exposer.def( "__str__", &__str__< ::SireFF::MolPotentialTable > );
MolPotentialTable_exposer.def( "__repr__", &__str__< ::SireFF::MolPotentialTable > );
MolPotentialTable_exposer.def( "__len__", &__len_size< ::SireFF::MolPotentialTable > );
}
}
void register_N4Matrix_class(){
{ //::SireMaths::N4Matrix
typedef bp::class_< SireMaths::N4Matrix > N4Matrix_exposer_t;
N4Matrix_exposer_t N4Matrix_exposer = N4Matrix_exposer_t( "N4Matrix", "This is a dense, double, general NMLK 4-dimensional matrix.\nThe data is stored as a column-major 2D matrix of column-major\n2D matricies (so each 2D sub-matrix is suitable for\nuse with Fortran BLAS or LAPACK functions). This is\ndesigned for high speed.\n\nThe data is implicitly shared (copy on write), so\ncopying a matrix is very fast.\n\nAuthor: Christopher Woods\n", bp::init< >("Null constructor") );
bp::scope N4Matrix_scope( N4Matrix_exposer );
N4Matrix_exposer.def( bp::init< int, int, int, int >(( bp::arg("nbigrows"), bp::arg("nbigcolumns"), bp::arg("nrows"), bp::arg("columns") ), "Construct a matrix with nbigrows big rows, nbigcolumns big columns,\nnrows rows and ncolumns columns. The values in the matrix are not initialised") );
N4Matrix_exposer.def( bp::init< int, int, int, int, double >(( bp::arg("nbigrows"), bp::arg("nbigcolumn"), bp::arg("nrows"), bp::arg("ncolumns"), bp::arg("initial_value") ), "Construct a matrix with nbigrows big rows, nbigcolumns big columns,\nnrows rows and ncolumns columns. The values in the matrix are\ninitialised to be equal to initial_value") );
N4Matrix_exposer.def( bp::init< SireMaths::NMatrix const & >(( bp::arg("matrix") ), "Construct from the passed matrix - this creates a matrix\nof dimension [1, 1, matrix.nRows(), matrix.nColumns()]") );
N4Matrix_exposer.def( bp::init< SireBase::Array2D< SireMaths::NMatrix > const & >(( bp::arg("matrix") ), "Construct from the passed Array or Matricies") );
N4Matrix_exposer.def( bp::init< QVector< QVector< QVector< QVector< double > > > > const & >(( bp::arg("matrix") ), "Construct from the passed vector of vector of vector of vectors...") );
N4Matrix_exposer.def( bp::init< SireMaths::N4Matrix const & >(( bp::arg("other") ), "Copy constructor") );
{ //::SireMaths::N4Matrix::add
typedef void ( ::SireMaths::N4Matrix::*add_function_type)( int,int,::SireMaths::NMatrix const & ) ;
add_function_type add_function_value( &::SireMaths::N4Matrix::add );
N4Matrix_exposer.def(
"add"
, add_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("matrix") )
, "Add the contents of matrix to the sub-matrix view at [i,j]\nThrow: SireError::invalid_index\nThrow: SireError::incompatible_error\n" );
}
{ //::SireMaths::N4Matrix::assertNBigColumns
typedef void ( ::SireMaths::N4Matrix::*assertNBigColumns_function_type)( int ) const;
assertNBigColumns_function_type assertNBigColumns_function_value( &::SireMaths::N4Matrix::assertNBigColumns );
N4Matrix_exposer.def(
"assertNBigColumns"
, assertNBigColumns_function_value
, ( bp::arg("nbigcolumns") )
, "Assert that this matrix has nbigcolumns big columns\nThrow: SireError::incompatible_error\n" );
}
{ //::SireMaths::N4Matrix::assertNBigRows
typedef void ( ::SireMaths::N4Matrix::*assertNBigRows_function_type)( int ) const;
assertNBigRows_function_type assertNBigRows_function_value( &::SireMaths::N4Matrix::assertNBigRows );
N4Matrix_exposer.def(
"assertNBigRows"
, assertNBigRows_function_value
, ( bp::arg("nbigrows") )
, "Assert that this matrix has nbigrows big rows\nThrow: SireError::incompatible_error\n" );
}
{ //::SireMaths::N4Matrix::assertNColumns
typedef void ( ::SireMaths::N4Matrix::*assertNColumns_function_type)( int ) const;
assertNColumns_function_type assertNColumns_function_value( &::SireMaths::N4Matrix::assertNColumns );
N4Matrix_exposer.def(
"assertNColumns"
, assertNColumns_function_value
, ( bp::arg("ncolumns") )
, "Assert that this matrix has ncolumns columns\nThrow: SireError::incompatible_error\n" );
}
{ //::SireMaths::N4Matrix::assertNRows
typedef void ( ::SireMaths::N4Matrix::*assertNRows_function_type)( int ) const;
assertNRows_function_type assertNRows_function_value( &::SireMaths::N4Matrix::assertNRows );
N4Matrix_exposer.def(
"assertNRows"
, assertNRows_function_value
, ( bp::arg("nrows") )
, "Assert that this matrix has nrows rows\nThrow: SireError::incompatible_error\n" );
}
{ //::SireMaths::N4Matrix::assertValidBigColumn
typedef void ( ::SireMaths::N4Matrix::*assertValidBigColumn_function_type)( int ) const;
assertValidBigColumn_function_type assertValidBigColumn_function_value( &::SireMaths::N4Matrix::assertValidBigColumn );
N4Matrix_exposer.def(
"assertValidBigColumn"
, assertValidBigColumn_function_value
, ( bp::arg("j") )
, "Assert that there is an jth big column\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::assertValidBigRow
typedef void ( ::SireMaths::N4Matrix::*assertValidBigRow_function_type)( int ) const;
assertValidBigRow_function_type assertValidBigRow_function_value( &::SireMaths::N4Matrix::assertValidBigRow );
N4Matrix_exposer.def(
"assertValidBigRow"
, assertValidBigRow_function_value
, ( bp::arg("i") )
, "Assert that there is an ith big row\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::assertValidColumn
typedef void ( ::SireMaths::N4Matrix::*assertValidColumn_function_type)( int ) const;
assertValidColumn_function_type assertValidColumn_function_value( &::SireMaths::N4Matrix::assertValidColumn );
N4Matrix_exposer.def(
"assertValidColumn"
, assertValidColumn_function_value
, ( bp::arg("l") )
, "Assert that there is an lth column\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::assertValidIndex
typedef void ( ::SireMaths::N4Matrix::*assertValidIndex_function_type)( int,int,int,int ) const;
assertValidIndex_function_type assertValidIndex_function_value( &::SireMaths::N4Matrix::assertValidIndex );
N4Matrix_exposer.def(
"assertValidIndex"
, assertValidIndex_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("k"), bp::arg("l") )
, "Assert that the index [i,j,k,l] is valid for this matrix\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::assertValidRow
typedef void ( ::SireMaths::N4Matrix::*assertValidRow_function_type)( int ) const;
assertValidRow_function_type assertValidRow_function_value( &::SireMaths::N4Matrix::assertValidRow );
N4Matrix_exposer.def(
"assertValidRow"
, assertValidRow_function_value
, ( bp::arg("k") )
, "Assert that there is an kth row\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::checkedOffset
typedef int ( ::SireMaths::N4Matrix::*checkedOffset_function_type)( int,int,int,int ) const;
checkedOffset_function_type checkedOffset_function_value( &::SireMaths::N4Matrix::checkedOffset );
N4Matrix_exposer.def(
"checkedOffset"
, checkedOffset_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("k"), bp::arg("l") )
, "Calculate the offset in the 1D array of the value\nat index [i,j,k,l]\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::memory
typedef ::QVector< double > ( ::SireMaths::N4Matrix::*memory_function_type)( ) const;
memory_function_type memory_function_value( &::SireMaths::N4Matrix::memory );
N4Matrix_exposer.def(
"memory"
, memory_function_value
, "Return the raw QVector memory used by this matrix" );
}
{ //::SireMaths::N4Matrix::nBigColumns
typedef int ( ::SireMaths::N4Matrix::*nBigColumns_function_type)( ) const;
nBigColumns_function_type nBigColumns_function_value( &::SireMaths::N4Matrix::nBigColumns );
N4Matrix_exposer.def(
"nBigColumns"
, nBigColumns_function_value
, "Return the number of big columns in this matrix" );
}
{ //::SireMaths::N4Matrix::nBigRows
typedef int ( ::SireMaths::N4Matrix::*nBigRows_function_type)( ) const;
nBigRows_function_type nBigRows_function_value( &::SireMaths::N4Matrix::nBigRows );
N4Matrix_exposer.def(
"nBigRows"
, nBigRows_function_value
, "Return the number of big rows in this matrix" );
}
{ //::SireMaths::N4Matrix::nColumns
typedef int ( ::SireMaths::N4Matrix::*nColumns_function_type)( ) const;
nColumns_function_type nColumns_function_value( &::SireMaths::N4Matrix::nColumns );
N4Matrix_exposer.def(
"nColumns"
, nColumns_function_value
, "Return the number of columns in this matrix" );
}
{ //::SireMaths::N4Matrix::nRows
typedef int ( ::SireMaths::N4Matrix::*nRows_function_type)( ) const;
nRows_function_type nRows_function_value( &::SireMaths::N4Matrix::nRows );
N4Matrix_exposer.def(
"nRows"
, nRows_function_value
, "Return the number of rows in this matrix" );
}
{ //::SireMaths::N4Matrix::offset
typedef int ( ::SireMaths::N4Matrix::*offset_function_type)( int,int,int,int ) const;
offset_function_type offset_function_value( &::SireMaths::N4Matrix::offset );
N4Matrix_exposer.def(
"offset"
, offset_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("k"), bp::arg("l") )
, "" );
}
N4Matrix_exposer.def( bp::self != bp::self );
{ //::SireMaths::N4Matrix::operator()
typedef double const & ( ::SireMaths::N4Matrix::*__call___function_type)( int,int,int,int ) const;
__call___function_type __call___function_value( &::SireMaths::N4Matrix::operator() );
N4Matrix_exposer.def(
"__call__"
, __call___function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("k"), bp::arg("l") )
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireMaths::N4Matrix::operator()
typedef ::SireMaths::NMatrix ( ::SireMaths::N4Matrix::*__call___function_type)( int,int ) const;
__call___function_type __call___function_value( &::SireMaths::N4Matrix::operator() );
N4Matrix_exposer.def(
"__call__"
, __call___function_value
, ( bp::arg("i"), bp::arg("j") )
, "" );
}
N4Matrix_exposer.def( bp::self * bp::other< double >() );
N4Matrix_exposer.def( bp::self + bp::self );
N4Matrix_exposer.def( -bp::self );
N4Matrix_exposer.def( bp::self - bp::self );
N4Matrix_exposer.def( bp::self / bp::other< double >() );
{ //::SireMaths::N4Matrix::operator=
typedef ::SireMaths::N4Matrix & ( ::SireMaths::N4Matrix::*assign_function_type)( ::SireMaths::N4Matrix const & ) ;
assign_function_type assign_function_value( &::SireMaths::N4Matrix::operator= );
N4Matrix_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
N4Matrix_exposer.def( bp::self == bp::self );
{ //::SireMaths::N4Matrix::redimension
typedef void ( ::SireMaths::N4Matrix::*redimension_function_type)( int,int,int,int ) ;
redimension_function_type redimension_function_value( &::SireMaths::N4Matrix::redimension );
N4Matrix_exposer.def(
"redimension"
, redimension_function_value
, ( bp::arg("nbigrows"), bp::arg("nbigcolumns"), bp::arg("nrows"), bp::arg("ncolumns") )
, "Redimension this matrix to have nbigrows big rows,\nnbigcolumns big columns, nrows rows and ncolumns\ncolumns. The contents of this matrix are undefined after\nthis redimension. This function will only reallocate\nmemory if there is not enough memory allocated to store\nthe new matrix. Use this function if you want to use\nthe same piece of memory over and over again for lots\nof different size matricies - just create a matrix with\nthe maximum dimension, then call this redimension function\nwhenever you want to change. It is very fast, as it just\nupdates the internal record of the size of the matrix" );
}
{ //::SireMaths::N4Matrix::set
typedef void ( ::SireMaths::N4Matrix::*set_function_type)( int,int,::SireMaths::NMatrix const & ) ;
set_function_type set_function_value( &::SireMaths::N4Matrix::set );
N4Matrix_exposer.def(
"set"
, set_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("matrix") )
, "Set the view at [i,j] equal to matrix\nThrow: SireError::invalid_index\nThrow: SireError::incompatible_error\n" );
}
{ //::SireMaths::N4Matrix::set
typedef void ( ::SireMaths::N4Matrix::*set_function_type)( int,int,int,int,double ) ;
set_function_type set_function_value( &::SireMaths::N4Matrix::set );
N4Matrix_exposer.def(
"set"
, set_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("k"), bp::arg("l"), bp::arg("value") )
, "Set the value at [i,j,k,l] equal to value\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::setAll
typedef void ( ::SireMaths::N4Matrix::*setAll_function_type)( double ) ;
setAll_function_type setAll_function_value( &::SireMaths::N4Matrix::setAll );
N4Matrix_exposer.def(
"setAll"
, setAll_function_value
, ( bp::arg("value") )
, "Set all entries in the matrix to the value value" );
}
{ //::SireMaths::N4Matrix::subtract
typedef void ( ::SireMaths::N4Matrix::*subtract_function_type)( int,int,::SireMaths::NMatrix const & ) ;
subtract_function_type subtract_function_value( &::SireMaths::N4Matrix::subtract );
N4Matrix_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("matrix") )
, "Subtract the contents of matrix from the sub-matrix view at [i,j]\nThrow: SireError::invalid_index\nThrow: SireError::incompatible_error\n" );
}
{ //::SireMaths::N4Matrix::toString
typedef ::QString ( ::SireMaths::N4Matrix::*toString_function_type)( ) const;
toString_function_type toString_function_value( &::SireMaths::N4Matrix::toString );
N4Matrix_exposer.def(
"toString"
, toString_function_value
, "Return a string representation of this matrix" );
}
{ //::SireMaths::N4Matrix::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMaths::N4Matrix::typeName );
N4Matrix_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
{ //::SireMaths::N4Matrix::view
typedef ::SireMaths::NMatrix ( ::SireMaths::N4Matrix::*view_function_type)( int,int ) const;
view_function_type view_function_value( &::SireMaths::N4Matrix::view );
N4Matrix_exposer.def(
"view"
, view_function_value
, ( bp::arg("i"), bp::arg("j") )
, "Return the sub-matrix view at [i,j,k,l]\nThrow: SireError::invalid_index\n" );
}
{ //::SireMaths::N4Matrix::what
typedef char const * ( ::SireMaths::N4Matrix::*what_function_type)( ) const;
what_function_type what_function_value( &::SireMaths::N4Matrix::what );
N4Matrix_exposer.def(
"what"
, what_function_value
, "" );
}
N4Matrix_exposer.staticmethod( "typeName" );
N4Matrix_exposer.def( "__copy__", &__copy__);
N4Matrix_exposer.def( "__deepcopy__", &__copy__);
N4Matrix_exposer.def( "clone", &__copy__);
N4Matrix_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMaths::N4Matrix >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
N4Matrix_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMaths::N4Matrix >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
N4Matrix_exposer.def( "__str__", &__str__< ::SireMaths::N4Matrix > );
N4Matrix_exposer.def( "__repr__", &__str__< ::SireMaths::N4Matrix > );
}
}
void register_GridPotentialTable_class(){
{ //::SireFF::GridPotentialTable
typedef bp::class_< SireFF::GridPotentialTable > GridPotentialTable_exposer_t;
GridPotentialTable_exposer_t GridPotentialTable_exposer = GridPotentialTable_exposer_t( "GridPotentialTable", bp::init< >() );
bp::scope GridPotentialTable_scope( GridPotentialTable_exposer );
GridPotentialTable_exposer.def( bp::init< SireVol::Grid const & >(( bp::arg("grid") )) );
GridPotentialTable_exposer.def( bp::init< SireFF::GridPotentialTable const & >(( bp::arg("other") )) );
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type )( int,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("ipoint"), bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type )( ::SireFF::GridPotentialTable const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::at
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*at_function_type )( int ) const;
at_function_type at_function_value( &::SireFF::GridPotentialTable::at );
GridPotentialTable_exposer.def(
"at"
, at_function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireFF::GridPotentialTable::count
typedef int ( ::SireFF::GridPotentialTable::*count_function_type )( ) const;
count_function_type count_function_value( &::SireFF::GridPotentialTable::count );
GridPotentialTable_exposer.def(
"count"
, count_function_value );
}
{ //::SireFF::GridPotentialTable::divide
typedef void ( ::SireFF::GridPotentialTable::*divide_function_type )( double ) ;
divide_function_type divide_function_value( &::SireFF::GridPotentialTable::divide );
GridPotentialTable_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::GridPotentialTable::grid
typedef ::SireVol::Grid const & ( ::SireFF::GridPotentialTable::*grid_function_type )( ) const;
grid_function_type grid_function_value( &::SireFF::GridPotentialTable::grid );
GridPotentialTable_exposer.def(
"grid"
, grid_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireFF::GridPotentialTable::initialise
typedef void ( ::SireFF::GridPotentialTable::*initialise_function_type )( ) ;
initialise_function_type initialise_function_value( &::SireFF::GridPotentialTable::initialise );
GridPotentialTable_exposer.def(
"initialise"
, initialise_function_value );
}
{ //::SireFF::GridPotentialTable::multiply
typedef void ( ::SireFF::GridPotentialTable::*multiply_function_type )( double ) ;
multiply_function_type multiply_function_value( &::SireFF::GridPotentialTable::multiply );
GridPotentialTable_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::GridPotentialTable::nPoints
typedef int ( ::SireFF::GridPotentialTable::*nPoints_function_type )( ) const;
nPoints_function_type nPoints_function_value( &::SireFF::GridPotentialTable::nPoints );
GridPotentialTable_exposer.def(
"nPoints"
, nPoints_function_value );
}
GridPotentialTable_exposer.def( bp::self != bp::self );
GridPotentialTable_exposer.def( bp::self * bp::other< double >() );
GridPotentialTable_exposer.def( bp::self + bp::self );
GridPotentialTable_exposer.def( bp::self + bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( bp::self - bp::self );
GridPotentialTable_exposer.def( bp::self - bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( -bp::self );
GridPotentialTable_exposer.def( bp::self / bp::other< double >() );
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type )( ::SireFF::GridPotentialTable const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("potential") )
, bp::return_self< >() );
}
GridPotentialTable_exposer.def( bp::self == bp::self );
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy & ( ::SireFF::GridPotentialTable::*__getitem___function_type )( int ) ;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_internal_reference< >() );
}
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*__getitem___function_type )( int ) const;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireFF::GridPotentialTable::setAll
typedef void ( ::SireFF::GridPotentialTable::*setAll_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
setAll_function_type setAll_function_value( &::SireFF::GridPotentialTable::setAll );
GridPotentialTable_exposer.def(
"setAll"
, setAll_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type )( int,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("ipoint"), bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type )( ::SireFF::GridPotentialTable const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::GridPotentialTable::*toVector_function_type )( ) const;
toVector_function_type toVector_function_value( &::SireFF::GridPotentialTable::toVector );
GridPotentialTable_exposer.def(
"toVector"
, toVector_function_value );
}
{ //::SireFF::GridPotentialTable::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::GridPotentialTable::typeName );
GridPotentialTable_exposer.def(
"typeName"
, typeName_function_value );
}
GridPotentialTable_exposer.staticmethod( "typeName" );
GridPotentialTable_exposer.def( "__copy__", &__copy__);
GridPotentialTable_exposer.def( "__deepcopy__", &__copy__);
GridPotentialTable_exposer.def( "clone", &__copy__);
GridPotentialTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__str__", &pvt_get_name);
GridPotentialTable_exposer.def( "__repr__", &pvt_get_name);
GridPotentialTable_exposer.def( "__len__", &__len_count< ::SireFF::GridPotentialTable > );
}
}
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 > );
}
}
