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_GridInfo_class(){
{ //::SireVol::GridInfo
typedef bp::class_< SireVol::GridInfo > GridInfo_exposer_t;
GridInfo_exposer_t GridInfo_exposer = GridInfo_exposer_t( "GridInfo", bp::init< >() );
bp::scope GridInfo_scope( GridInfo_exposer );
GridInfo_exposer.def( bp::init< SireVol::AABox const &, SireUnits::Dimension::Length >(( bp::arg("dimensions"), bp::arg("spacing") )) );
GridInfo_exposer.def( bp::init< SireVol::GridInfo const & >(( bp::arg("other") )) );
{ //::SireVol::GridInfo::arrayToGridIndex
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*arrayToGridIndex_function_type )( int ) const;
arrayToGridIndex_function_type arrayToGridIndex_function_value( &::SireVol::GridInfo::arrayToGridIndex );
GridInfo_exposer.def(
"arrayToGridIndex"
, arrayToGridIndex_function_value
, ( bp::arg("i") ) );
}
{ //::SireVol::GridInfo::at
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*at_function_type )( int ) const;
at_function_type at_function_value( &::SireVol::GridInfo::at );
GridInfo_exposer.def(
"at"
, at_function_value
, ( bp::arg("i") ) );
}
{ //::SireVol::GridInfo::at
typedef int ( ::SireVol::GridInfo::*at_function_type )( ::SireVol::GridIndex const & ) const;
at_function_type at_function_value( &::SireVol::GridInfo::at );
GridInfo_exposer.def(
"at"
, at_function_value
, ( bp::arg("idx") ) );
}
{ //::SireVol::GridInfo::at
typedef int ( ::SireVol::GridInfo::*at_function_type )( int,int,int ) const;
at_function_type at_function_value( &::SireVol::GridInfo::at );
GridInfo_exposer.def(
"at"
, at_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("k") ) );
}
{ //::SireVol::GridInfo::at
typedef int ( ::SireVol::GridInfo::*at_function_type )( ::SireMaths::Vector const & ) const;
at_function_type at_function_value( &::SireVol::GridInfo::at );
GridInfo_exposer.def(
"at"
, at_function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::box
typedef ::SireVol::AABox ( ::SireVol::GridInfo::*box_function_type )( int ) const;
box_function_type box_function_value( &::SireVol::GridInfo::box );
GridInfo_exposer.def(
"box"
, box_function_value
, ( bp::arg("i") ) );
}
{ //::SireVol::GridInfo::box
typedef ::SireVol::AABox ( ::SireVol::GridInfo::*box_function_type )( ::SireVol::GridIndex const & ) const;
box_function_type box_function_value( &::SireVol::GridInfo::box );
GridInfo_exposer.def(
"box"
, box_function_value
, ( bp::arg("idx") ) );
}
{ //::SireVol::GridInfo::box
typedef ::SireVol::AABox ( ::SireVol::GridInfo::*box_function_type )( ::SireMaths::Vector const & ) const;
box_function_type box_function_value( &::SireVol::GridInfo::box );
GridInfo_exposer.def(
"box"
, box_function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::closestIndexTo
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*closestIndexTo_function_type )( ::SireMaths::Vector const & ) const;
closestIndexTo_function_type closestIndexTo_function_value( &::SireVol::GridInfo::closestIndexTo );
GridInfo_exposer.def(
"closestIndexTo"
, closestIndexTo_function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::contains
typedef bool ( ::SireVol::GridInfo::*contains_function_type )( ::SireMaths::Vector const & ) const;
contains_function_type contains_function_value( &::SireVol::GridInfo::contains );
GridInfo_exposer.def(
"contains"
, contains_function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::count
typedef int ( ::SireVol::GridInfo::*count_function_type )( ) const;
count_function_type count_function_value( &::SireVol::GridInfo::count );
GridInfo_exposer.def(
"count"
, count_function_value );
}
{ //::SireVol::GridInfo::dimX
typedef ::qint32 ( ::SireVol::GridInfo::*dimX_function_type )( ) const;
dimX_function_type dimX_function_value( &::SireVol::GridInfo::dimX );
GridInfo_exposer.def(
"dimX"
, dimX_function_value );
}
{ //::SireVol::GridInfo::dimY
typedef ::qint32 ( ::SireVol::GridInfo::*dimY_function_type )( ) const;
dimY_function_type dimY_function_value( &::SireVol::GridInfo::dimY );
GridInfo_exposer.def(
"dimY"
, dimY_function_value );
}
{ //::SireVol::GridInfo::dimZ
typedef ::qint32 ( ::SireVol::GridInfo::*dimZ_function_type )( ) const;
dimZ_function_type dimZ_function_value( &::SireVol::GridInfo::dimZ );
GridInfo_exposer.def(
"dimZ"
, dimZ_function_value );
}
{ //::SireVol::GridInfo::dimensions
typedef ::SireVol::AABox ( ::SireVol::GridInfo::*dimensions_function_type )( ) const;
dimensions_function_type dimensions_function_value( &::SireVol::GridInfo::dimensions );
GridInfo_exposer.def(
"dimensions"
, dimensions_function_value );
}
{ //::SireVol::GridInfo::getitem
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*getitem_function_type )( int ) const;
getitem_function_type getitem_function_value( &::SireVol::GridInfo::getitem );
GridInfo_exposer.def(
"getitem"
, getitem_function_value
, ( bp::arg("i") ) );
}
{ //::SireVol::GridInfo::gridToArrayIndex
typedef int ( ::SireVol::GridInfo::*gridToArrayIndex_function_type )( int,int,int ) const;
gridToArrayIndex_function_type gridToArrayIndex_function_value( &::SireVol::GridInfo::gridToArrayIndex );
GridInfo_exposer.def(
"gridToArrayIndex"
, gridToArrayIndex_function_value
, ( bp::arg("i"), bp::arg("j"), bp::arg("k") ) );
}
{ //::SireVol::GridInfo::gridToArrayIndex
typedef int ( ::SireVol::GridInfo::*gridToArrayIndex_function_type )( ::SireVol::GridIndex const & ) const;
gridToArrayIndex_function_type gridToArrayIndex_function_value( &::SireVol::GridInfo::gridToArrayIndex );
GridInfo_exposer.def(
"gridToArrayIndex"
, gridToArrayIndex_function_value
, ( bp::arg("idx") ) );
}
{ //::SireVol::GridInfo::indexOf
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*indexOf_function_type )( int,::SireVol::GridInfo const & ) const;
indexOf_function_type indexOf_function_value( &::SireVol::GridInfo::indexOf );
GridInfo_exposer.def(
"indexOf"
, indexOf_function_value
, ( bp::arg("i"), bp::arg("grid") ) );
}
{ //::SireVol::GridInfo::indexOf
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*indexOf_function_type )( ::SireVol::GridIndex const &,::SireVol::GridInfo const & ) const;
indexOf_function_type indexOf_function_value( &::SireVol::GridInfo::indexOf );
GridInfo_exposer.def(
"indexOf"
, indexOf_function_value
, ( bp::arg("idx"), bp::arg("grid") ) );
}
{ //::SireVol::GridInfo::isEmpty
typedef bool ( ::SireVol::GridInfo::*isEmpty_function_type )( ) const;
isEmpty_function_type isEmpty_function_value( &::SireVol::GridInfo::isEmpty );
GridInfo_exposer.def(
"isEmpty"
, isEmpty_function_value );
}
{ //::SireVol::GridInfo::nPoints
typedef int ( ::SireVol::GridInfo::*nPoints_function_type )( ) const;
nPoints_function_type nPoints_function_value( &::SireVol::GridInfo::nPoints );
GridInfo_exposer.def(
"nPoints"
, nPoints_function_value );
}
GridInfo_exposer.def( bp::self != bp::self );
{ //::SireVol::GridInfo::operator=
typedef ::SireVol::GridInfo & ( ::SireVol::GridInfo::*assign_function_type )( ::SireVol::GridInfo const & ) ;
assign_function_type assign_function_value( &::SireVol::GridInfo::operator= );
GridInfo_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
GridInfo_exposer.def( bp::self == bp::self );
{ //::SireVol::GridInfo::operator[]
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*__getitem___function_type )( int ) const;
__getitem___function_type __getitem___function_value( &::SireVol::GridInfo::operator[] );
GridInfo_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") ) );
}
{ //::SireVol::GridInfo::operator[]
typedef int ( ::SireVol::GridInfo::*__getitem___function_type )( ::SireVol::GridIndex const & ) const;
__getitem___function_type __getitem___function_value( &::SireVol::GridInfo::operator[] );
GridInfo_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("idx") ) );
}
{ //::SireVol::GridInfo::operator[]
typedef int ( ::SireVol::GridInfo::*__getitem___function_type )( ::SireMaths::Vector const & ) const;
__getitem___function_type __getitem___function_value( &::SireVol::GridInfo::operator[] );
GridInfo_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::point
typedef ::SireMaths::Vector ( ::SireVol::GridInfo::*point_function_type )( int ) const;
point_function_type point_function_value( &::SireVol::GridInfo::point );
GridInfo_exposer.def(
"point"
, point_function_value
, ( bp::arg("i") ) );
}
{ //::SireVol::GridInfo::point
typedef ::SireMaths::Vector ( ::SireVol::GridInfo::*point_function_type )( ::SireVol::GridIndex const & ) const;
point_function_type point_function_value( &::SireVol::GridInfo::point );
GridInfo_exposer.def(
"point"
, point_function_value
, ( bp::arg("idx") ) );
}
{ //::SireVol::GridInfo::point
typedef ::SireMaths::Vector ( ::SireVol::GridInfo::*point_function_type )( ::SireMaths::Vector const & ) const;
point_function_type point_function_value( &::SireVol::GridInfo::point );
GridInfo_exposer.def(
"point"
, point_function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::pointToArrayIndex
typedef int ( ::SireVol::GridInfo::*pointToArrayIndex_function_type )( ::SireMaths::Vector const & ) const;
pointToArrayIndex_function_type pointToArrayIndex_function_value( &::SireVol::GridInfo::pointToArrayIndex );
GridInfo_exposer.def(
"pointToArrayIndex"
, pointToArrayIndex_function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::pointToGridCorners
typedef void ( ::SireVol::GridInfo::*pointToGridCorners_function_type )( ::SireMaths::Vector const &,::QVector< int > & ) const;
pointToGridCorners_function_type pointToGridCorners_function_value( &::SireVol::GridInfo::pointToGridCorners );
GridInfo_exposer.def(
"pointToGridCorners"
, pointToGridCorners_function_value
, ( bp::arg("point"), bp::arg("indicies") ) );
}
{ //::SireVol::GridInfo::pointToGridCorners
typedef void ( ::SireVol::GridInfo::*pointToGridCorners_function_type )( ::SireMaths::Vector const &,::QVector< int > &,::QVector< float > & ) const;
pointToGridCorners_function_type pointToGridCorners_function_value( &::SireVol::GridInfo::pointToGridCorners );
GridInfo_exposer.def(
"pointToGridCorners"
, pointToGridCorners_function_value
, ( bp::arg("point"), bp::arg("indicies"), bp::arg("weights") ) );
}
{ //::SireVol::GridInfo::pointToGridCorners
typedef int ( ::SireVol::GridInfo::*pointToGridCorners_function_type )( ::SireMaths::MultiFloat const &,::SireMaths::MultiFloat const &,::SireMaths::MultiFloat const &,::QVector< SireMaths::MultiInt > & ) const;
pointToGridCorners_function_type pointToGridCorners_function_value( &::SireVol::GridInfo::pointToGridCorners );
GridInfo_exposer.def(
"pointToGridCorners"
, pointToGridCorners_function_value
, ( bp::arg("x"), bp::arg("y"), bp::arg("z"), bp::arg("indicies") ) );
}
{ //::SireVol::GridInfo::pointToGridCorners
typedef int ( ::SireVol::GridInfo::*pointToGridCorners_function_type )( ::SireMaths::MultiFloat const &,::SireMaths::MultiFloat const &,::SireMaths::MultiFloat const &,::QVector< SireMaths::MultiInt > &,::QVector< SireMaths::MultiFloat > & ) const;
pointToGridCorners_function_type pointToGridCorners_function_value( &::SireVol::GridInfo::pointToGridCorners );
GridInfo_exposer.def(
"pointToGridCorners"
, pointToGridCorners_function_value
, ( bp::arg("x"), bp::arg("y"), bp::arg("z"), bp::arg("indicies"), bp::arg("weights") ) );
}
{ //::SireVol::GridInfo::pointToGridIndex
typedef ::SireVol::GridIndex ( ::SireVol::GridInfo::*pointToGridIndex_function_type )( ::SireMaths::Vector const & ) const;
pointToGridIndex_function_type pointToGridIndex_function_value( &::SireVol::GridInfo::pointToGridIndex );
GridInfo_exposer.def(
"pointToGridIndex"
, pointToGridIndex_function_value
, ( bp::arg("point") ) );
}
{ //::SireVol::GridInfo::redimension
typedef ::QVector< float > ( ::SireVol::GridInfo::*redimension_function_type )( ::QVector< float > const &,::SireVol::GridInfo const & ) const;
redimension_function_type redimension_function_value( &::SireVol::GridInfo::redimension );
GridInfo_exposer.def(
"redimension"
, redimension_function_value
, ( bp::arg("values"), bp::arg("new_grid") ) );
}
{ //::SireVol::GridInfo::size
typedef int ( ::SireVol::GridInfo::*size_function_type )( ) const;
size_function_type size_function_value( &::SireVol::GridInfo::size );
GridInfo_exposer.def(
"size"
, size_function_value );
}
{ //::SireVol::GridInfo::spacing
typedef ::SireUnits::Dimension::Length ( ::SireVol::GridInfo::*spacing_function_type )( ) const;
spacing_function_type spacing_function_value( &::SireVol::GridInfo::spacing );
GridInfo_exposer.def(
"spacing"
, spacing_function_value );
}
{ //::SireVol::GridInfo::toString
typedef ::QString ( ::SireVol::GridInfo::*toString_function_type )( ) const;
toString_function_type toString_function_value( &::SireVol::GridInfo::toString );
GridInfo_exposer.def(
"toString"
, toString_function_value );
}
{ //::SireVol::GridInfo::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireVol::GridInfo::typeName );
GridInfo_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireVol::GridInfo::what
typedef char const * ( ::SireVol::GridInfo::*what_function_type )( ) const;
what_function_type what_function_value( &::SireVol::GridInfo::what );
GridInfo_exposer.def(
"what"
, what_function_value );
}
GridInfo_exposer.staticmethod( "typeName" );
GridInfo_exposer.def( "__copy__", &__copy__);
GridInfo_exposer.def( "__deepcopy__", &__copy__);
GridInfo_exposer.def( "clone", &__copy__);
GridInfo_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireVol::GridInfo >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridInfo_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireVol::GridInfo >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridInfo_exposer.def( "__str__", &__str__< ::SireVol::GridInfo > );
GridInfo_exposer.def( "__repr__", &__str__< ::SireVol::GridInfo > );
GridInfo_exposer.def( "__len__", &__len_size< ::SireVol::GridInfo > );
GridInfo_exposer.def( "__getitem__", &::SireVol::GridInfo::getitem );
}
}
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 > );
}
}
