void register_MultiVector_class(){ { //::SireMaths::MultiVector typedef bp::class_< SireMaths::MultiVector > MultiVector_exposer_t; MultiVector_exposer_t MultiVector_exposer = MultiVector_exposer_t( "MultiVector", "\nThis is a vectorised version of Vector, e.g. x, y, and z\nare held as MultiDouble objects, meaning that this is a\npacked vector of vectors\n\nAuthor: Christopher Woods\n", bp::init< >("") ); bp::scope MultiVector_scope( MultiVector_exposer ); MultiVector_exposer.def( bp::init< SireMaths::MultiDouble const & >(( bp::arg("value") ), "Copy constructor") ); MultiVector_exposer.def( bp::init< SireMaths::MultiDouble const &, SireMaths::MultiDouble const &, SireMaths::MultiDouble const & >(( bp::arg("x"), bp::arg("y"), bp::arg("z") ), "") ); MultiVector_exposer.def( bp::init< SireMaths::Vector const *, int >(( bp::arg("array"), bp::arg("size") ), "Construct from an array of Vectors. This array cannot be greater\nthan MultiDouble::size()") ); MultiVector_exposer.def( bp::init< QVector< SireMaths::Vector > const & >(( bp::arg("array") ), "Construct from an array of Vectors. This array cannot be greater\nthan MultiDouble::size()") ); MultiVector_exposer.def( bp::init< SireMaths::MultiVector const & >(( bp::arg("other") ), "Copy constructor") ); { //::SireMaths::MultiVector::angle typedef ::SireMaths::MultiDouble ( *angle_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); angle_function_type angle_function_value( &::SireMaths::MultiVector::angle ); MultiVector_exposer.def( "angle" , angle_function_value , ( bp::arg("v0"), bp::arg("v1") ) , "Return the angle between vectors v0 and v1 - this is the smallest\nangle, and will always lie between 0 and 180 degrees" ); } { //::SireMaths::MultiVector::angle typedef ::SireMaths::MultiDouble ( *angle_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); angle_function_type angle_function_value( &::SireMaths::MultiVector::angle ); MultiVector_exposer.def( "angle" , angle_function_value , ( bp::arg("v0"), bp::arg("v1"), bp::arg("v2") ) , "Return the angle between v0-v1-v2 (treating the vectors as points in space)" ); } { //::SireMaths::MultiVector::at typedef ::SireMaths::Vector ( ::SireMaths::MultiVector::*at_function_type)( int ) const; at_function_type at_function_value( &::SireMaths::MultiVector::at ); MultiVector_exposer.def( "at" , at_function_value , ( bp::arg("i") ) , "Access the ith vector in the MultiVector" ); } { //::SireMaths::MultiVector::b typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*b_function_type)( ) const; b_function_type b_function_value( &::SireMaths::MultiVector::b ); MultiVector_exposer.def( "b" , b_function_value , "Return the components via rgb (limited between 0 and 1)" ); } { //::SireMaths::MultiVector::bearing typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*bearing_function_type)( ) const; bearing_function_type bearing_function_value( &::SireMaths::MultiVector::bearing ); MultiVector_exposer.def( "bearing" , bearing_function_value , "Return the bearing of this vector against (0,1,0) (north) on the xy plane" ); } { //::SireMaths::MultiVector::bearingXY typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*bearingXY_function_type)( ::SireMaths::MultiVector const & ) const; bearingXY_function_type bearingXY_function_value( &::SireMaths::MultiVector::bearingXY ); MultiVector_exposer.def( "bearingXY" , bearingXY_function_value , ( bp::arg("v") ) , "Return the bearing of this vector against v on the xy plane" ); } { //::SireMaths::MultiVector::bearingXZ typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*bearingXZ_function_type)( ::SireMaths::MultiVector const & ) const; bearingXZ_function_type bearingXZ_function_value( &::SireMaths::MultiVector::bearingXZ ); MultiVector_exposer.def( "bearingXZ" , bearingXZ_function_value , ( bp::arg("v") ) , "Return the bearing of this vector against v on the xz plane" ); } { //::SireMaths::MultiVector::bearingYZ typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*bearingYZ_function_type)( ::SireMaths::MultiVector const & ) const; bearingYZ_function_type bearingYZ_function_value( &::SireMaths::MultiVector::bearingYZ ); MultiVector_exposer.def( "bearingYZ" , bearingYZ_function_value , ( bp::arg("v") ) , "Return the bearing of this vector against v on the yz plane" ); } { //::SireMaths::MultiVector::count typedef int ( *count_function_type )( ); count_function_type count_function_value( &::SireMaths::MultiVector::count ); MultiVector_exposer.def( "count" , count_function_value , "Return the number of vectors in this MultiVector" ); } { //::SireMaths::MultiVector::cross typedef ::SireMaths::MultiVector ( *cross_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); cross_function_type cross_function_value( &::SireMaths::MultiVector::cross ); MultiVector_exposer.def( "cross" , cross_function_value , ( bp::arg("v0"), bp::arg("v1") ) , "Return the cross product of v0 and v1" ); } { //::SireMaths::MultiVector::dihedral typedef ::SireMaths::MultiDouble ( *dihedral_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const &,::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); dihedral_function_type dihedral_function_value( &::SireMaths::MultiVector::dihedral ); MultiVector_exposer.def( "dihedral" , dihedral_function_value , ( bp::arg("v0"), bp::arg("v1"), bp::arg("v2"), bp::arg("v3") ) , "Return the dihedral angle between v0-v1-v2-v3 (treating the vectors as points)" ); } { //::SireMaths::MultiVector::direction typedef ::SireMaths::MultiVector ( ::SireMaths::MultiVector::*direction_function_type)( ) const; direction_function_type direction_function_value( &::SireMaths::MultiVector::direction ); MultiVector_exposer.def( "direction" , direction_function_value , "Return the unit vector pointing in the direction of this vector" ); } { //::SireMaths::MultiVector::distance typedef ::SireMaths::MultiDouble ( *distance_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); distance_function_type distance_function_value( &::SireMaths::MultiVector::distance ); MultiVector_exposer.def( "distance" , distance_function_value , ( bp::arg("v1"), bp::arg("v2") ) , "Return the distance between two vectors" ); } { //::SireMaths::MultiVector::distance2 typedef ::SireMaths::MultiDouble ( *distance2_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); distance2_function_type distance2_function_value( &::SireMaths::MultiVector::distance2 ); MultiVector_exposer.def( "distance2" , distance2_function_value , ( bp::arg("v1"), bp::arg("v2") ) , "Return the distance squared between two vectors" ); } { //::SireMaths::MultiVector::dot typedef ::SireMaths::MultiDouble ( *dot_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); dot_function_type dot_function_value( &::SireMaths::MultiVector::dot ); MultiVector_exposer.def( "dot" , dot_function_value , ( bp::arg("v0"), bp::arg("v1") ) , "Return the dot product of v0 and v1" ); } { //::SireMaths::MultiVector::fromArray typedef ::QVector< SireMaths::MultiVector > ( *fromArray_function_type )( ::SireMaths::Vector const *,int ); fromArray_function_type fromArray_function_value( &::SireMaths::MultiVector::fromArray ); MultiVector_exposer.def( "fromArray" , fromArray_function_value , ( bp::arg("array"), bp::arg("size") ) , "Convert the passed array of vectors into an array of MultiVectors" ); } { //::SireMaths::MultiVector::fromArray typedef ::QVector< SireMaths::MultiVector > ( *fromArray_function_type )( ::QVector< SireMaths::Vector > const & ); fromArray_function_type fromArray_function_value( &::SireMaths::MultiVector::fromArray ); MultiVector_exposer.def( "fromArray" , fromArray_function_value , ( bp::arg("array") ) , "Convert the passed array of vectors into an array of MultiVectors" ); } { //::SireMaths::MultiVector::g typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*g_function_type)( ) const; g_function_type g_function_value( &::SireMaths::MultiVector::g ); MultiVector_exposer.def( "g" , g_function_value , "Return the components via rgb (limited between 0 and 1)" ); } { //::SireMaths::MultiVector::generate typedef ::SireMaths::MultiVector ( *generate_function_type )( ::SireMaths::MultiDouble const &,::SireMaths::MultiVector const &,::SireMaths::MultiDouble const &,::SireMaths::MultiVector const &,::SireMaths::MultiDouble const &,::SireMaths::MultiVector const & ); generate_function_type generate_function_value( &::SireMaths::MultiVector::generate ); MultiVector_exposer.def( "generate" , generate_function_value , ( bp::arg("dst"), bp::arg("v1"), bp::arg("ang"), bp::arg("v2"), bp::arg("dih"), bp::arg("v3") ) , "Generate a vector, v0, that has distance dst v0-v1, angle ang v0-v1-v2,\nand dihedral dih v0-v1-v2-v3" ); } { //::SireMaths::MultiVector::getitem typedef ::SireMaths::Vector ( ::SireMaths::MultiVector::*getitem_function_type)( int ) const; getitem_function_type getitem_function_value( &::SireMaths::MultiVector::getitem ); MultiVector_exposer.def( "getitem" , getitem_function_value , ( bp::arg("i") ) , "Access the ith vector in the MultiVector" ); } { //::SireMaths::MultiVector::invDistance typedef ::SireMaths::MultiDouble ( *invDistance_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); invDistance_function_type invDistance_function_value( &::SireMaths::MultiVector::invDistance ); MultiVector_exposer.def( "invDistance" , invDistance_function_value , ( bp::arg("v1"), bp::arg("v2") ) , "Return the 1 distance between two vectors" ); } { //::SireMaths::MultiVector::invDistance2 typedef ::SireMaths::MultiDouble ( *invDistance2_function_type )( ::SireMaths::MultiVector const &,::SireMaths::MultiVector const & ); invDistance2_function_type invDistance2_function_value( &::SireMaths::MultiVector::invDistance2 ); MultiVector_exposer.def( "invDistance2" , invDistance2_function_value , ( bp::arg("v1"), bp::arg("v2") ) , "Return 1 distance2 between two vectors" ); } { //::SireMaths::MultiVector::invLength typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*invLength_function_type)( ) const; invLength_function_type invLength_function_value( &::SireMaths::MultiVector::invLength ); MultiVector_exposer.def( "invLength" , invLength_function_value , "" ); } { //::SireMaths::MultiVector::invLength2 typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*invLength2_function_type)( ) const; invLength2_function_type invLength2_function_value( &::SireMaths::MultiVector::invLength2 ); MultiVector_exposer.def( "invLength2" , invLength2_function_value , "Return the inverse length squared" ); } { //::SireMaths::MultiVector::length typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*length_function_type)( ) const; length_function_type length_function_value( &::SireMaths::MultiVector::length ); MultiVector_exposer.def( "length" , length_function_value , "" ); } { //::SireMaths::MultiVector::length2 typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*length2_function_type)( ) const; length2_function_type length2_function_value( &::SireMaths::MultiVector::length2 ); MultiVector_exposer.def( "length2" , length2_function_value , "" ); } { //::SireMaths::MultiVector::magnitude typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*magnitude_function_type)( ) const; magnitude_function_type magnitude_function_value( &::SireMaths::MultiVector::magnitude ); MultiVector_exposer.def( "magnitude" , magnitude_function_value , "Return the length of this vector" ); } { //::SireMaths::MultiVector::manhattanLength typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*manhattanLength_function_type)( ) const; manhattanLength_function_type manhattanLength_function_value( &::SireMaths::MultiVector::manhattanLength ); MultiVector_exposer.def( "manhattanLength" , manhattanLength_function_value , "Return the manhattan length of the vector" ); } { //::SireMaths::MultiVector::max typedef ::SireMaths::MultiVector ( ::SireMaths::MultiVector::*max_function_type)( ::SireMaths::MultiVector const & ) const; max_function_type max_function_value( &::SireMaths::MultiVector::max ); MultiVector_exposer.def( "max" , max_function_value , ( bp::arg("other") ) , "Return a vector that has the maximum xyz components out of this\nand other" ); } { //::SireMaths::MultiVector::min typedef ::SireMaths::MultiVector ( ::SireMaths::MultiVector::*min_function_type)( ::SireMaths::MultiVector const & ) const; min_function_type min_function_value( &::SireMaths::MultiVector::min ); MultiVector_exposer.def( "min" , min_function_value , ( bp::arg("other") ) , "Return a vector that has the minimum components" ); } { //::SireMaths::MultiVector::normalise typedef ::SireMaths::MultiVector ( ::SireMaths::MultiVector::*normalise_function_type)( ) const; normalise_function_type normalise_function_value( &::SireMaths::MultiVector::normalise ); MultiVector_exposer.def( "normalise" , normalise_function_value , "Return a normalised form of the vector" ); } MultiVector_exposer.def( bp::self != bp::self ); MultiVector_exposer.def( -bp::self ); { //::SireMaths::MultiVector::operator= typedef ::SireMaths::MultiVector & ( ::SireMaths::MultiVector::*assign_function_type)( ::SireMaths::MultiVector const & ) ; assign_function_type assign_function_value( &::SireMaths::MultiVector::operator= ); MultiVector_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() , "" ); } MultiVector_exposer.def( bp::self == bp::self ); { //::SireMaths::MultiVector::operator[] typedef ::SireMaths::Vector ( ::SireMaths::MultiVector::*__getitem___function_type)( int ) const; __getitem___function_type __getitem___function_value( &::SireMaths::MultiVector::operator[] ); MultiVector_exposer.def( "__getitem__" , __getitem___function_value , ( bp::arg("i") ) , "" ); } { //::SireMaths::MultiVector::quickSet typedef void ( ::SireMaths::MultiVector::*quickSet_function_type)( int,::SireMaths::Vector const & ) ; quickSet_function_type quickSet_function_value( &::SireMaths::MultiVector::quickSet ); MultiVector_exposer.def( "quickSet" , quickSet_function_value , ( bp::arg("i"), bp::arg("val") ) , "Quickly set the values of the vector, without checking the index is valid" ); } { //::SireMaths::MultiVector::r typedef ::SireMaths::MultiDouble ( ::SireMaths::MultiVector::*r_function_type)( ) const; r_function_type r_function_value( &::SireMaths::MultiVector::r ); MultiVector_exposer.def( "r" , r_function_value , "Return the components via rgb (limited between 0 and 1)" ); } { //::SireMaths::MultiVector::set typedef void ( ::SireMaths::MultiVector::*set_function_type)( ::SireMaths::MultiDouble const &,::SireMaths::MultiDouble const &,::SireMaths::MultiDouble const & ) ; set_function_type set_function_value( &::SireMaths::MultiVector::set ); MultiVector_exposer.def( "set" , set_function_value , ( bp::arg("x"), bp::arg("y"), bp::arg("z") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::set typedef void ( ::SireMaths::MultiVector::*set_function_type)( int,::SireMaths::Vector const & ) ; set_function_type set_function_value( &::SireMaths::MultiVector::set ); MultiVector_exposer.def( "set" , set_function_value , ( bp::arg("i"), bp::arg("val") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::setB typedef void ( ::SireMaths::MultiVector::*setB_function_type)( ::SireMaths::MultiDouble const & ) ; setB_function_type setB_function_value( &::SireMaths::MultiVector::setB ); MultiVector_exposer.def( "setB" , setB_function_value , ( bp::arg("val") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::setG typedef void ( ::SireMaths::MultiVector::*setG_function_type)( ::SireMaths::MultiDouble const & ) ; setG_function_type setG_function_value( &::SireMaths::MultiVector::setG ); MultiVector_exposer.def( "setG" , setG_function_value , ( bp::arg("val") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::setMax typedef void ( ::SireMaths::MultiVector::*setMax_function_type)( ::SireMaths::MultiVector const & ) ; setMax_function_type setMax_function_value( &::SireMaths::MultiVector::setMax ); MultiVector_exposer.def( "setMax" , setMax_function_value , ( bp::arg("other") ) , "Set this Vector so that it has the maximum xyz components out of\nthis and other (e.g. this->x = max(this->x(),other.x() etc.)" ); } { //::SireMaths::MultiVector::setMin typedef void ( ::SireMaths::MultiVector::*setMin_function_type)( ::SireMaths::MultiVector const & ) ; setMin_function_type setMin_function_value( &::SireMaths::MultiVector::setMin ); MultiVector_exposer.def( "setMin" , setMin_function_value , ( bp::arg("other") ) , "Set this Vector so that it has the minimum xyz components" ); } { //::SireMaths::MultiVector::setR typedef void ( ::SireMaths::MultiVector::*setR_function_type)( ::SireMaths::MultiDouble const & ) ; setR_function_type setR_function_value( &::SireMaths::MultiVector::setR ); MultiVector_exposer.def( "setR" , setR_function_value , ( bp::arg("val") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::setX typedef void ( ::SireMaths::MultiVector::*setX_function_type)( ::SireMaths::MultiDouble const & ) ; setX_function_type setX_function_value( &::SireMaths::MultiVector::setX ); MultiVector_exposer.def( "setX" , setX_function_value , ( bp::arg("val") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::setY typedef void ( ::SireMaths::MultiVector::*setY_function_type)( ::SireMaths::MultiDouble const & ) ; setY_function_type setY_function_value( &::SireMaths::MultiVector::setY ); MultiVector_exposer.def( "setY" , setY_function_value , ( bp::arg("val") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::setZ typedef void ( ::SireMaths::MultiVector::*setZ_function_type)( ::SireMaths::MultiDouble const & ) ; setZ_function_type setZ_function_value( &::SireMaths::MultiVector::setZ ); MultiVector_exposer.def( "setZ" , setZ_function_value , ( bp::arg("val") ) , "Set individual values of the vector" ); } { //::SireMaths::MultiVector::size typedef int ( *size_function_type )( ); size_function_type size_function_value( &::SireMaths::MultiVector::size ); MultiVector_exposer.def( "size" , size_function_value , "Return the number of vectors in this MultiVector" ); } { //::SireMaths::MultiVector::swap typedef void ( *swap_function_type )( ::SireMaths::MultiVector &,int,::SireMaths::MultiVector &,int ); swap_function_type swap_function_value( &::SireMaths::MultiVector::swap ); MultiVector_exposer.def( "swap" , swap_function_value , ( bp::arg("v0"), bp::arg("idx0"), bp::arg("v1"), bp::arg("idx1") ) , "Swap the values of the value at index idx0 in f0 with the value at index idx in f1" ); } { //::SireMaths::MultiVector::toString typedef ::QString ( ::SireMaths::MultiVector::*toString_function_type)( ) const; toString_function_type toString_function_value( &::SireMaths::MultiVector::toString ); MultiVector_exposer.def( "toString" , toString_function_value , "Return a QString representation of the vector" ); } { //::SireMaths::MultiVector::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMaths::MultiVector::typeName ); MultiVector_exposer.def( "typeName" , typeName_function_value , "" ); } { //::SireMaths::MultiVector::what typedef char const * ( ::SireMaths::MultiVector::*what_function_type)( ) const; what_function_type what_function_value( &::SireMaths::MultiVector::what ); MultiVector_exposer.def( "what" , what_function_value , "" ); } { //::SireMaths::MultiVector::x typedef ::SireMaths::MultiDouble const & ( ::SireMaths::MultiVector::*x_function_type)( ) const; x_function_type x_function_value( &::SireMaths::MultiVector::x ); MultiVector_exposer.def( "x" , x_function_value , bp::return_value_policy< bp::copy_const_reference >() , "" ); } { //::SireMaths::MultiVector::y typedef ::SireMaths::MultiDouble const & ( ::SireMaths::MultiVector::*y_function_type)( ) const; y_function_type y_function_value( &::SireMaths::MultiVector::y ); MultiVector_exposer.def( "y" , y_function_value , bp::return_value_policy< bp::copy_const_reference >() , "" ); } { //::SireMaths::MultiVector::z typedef ::SireMaths::MultiDouble const & ( ::SireMaths::MultiVector::*z_function_type)( ) const; z_function_type z_function_value( &::SireMaths::MultiVector::z ); MultiVector_exposer.def( "z" , z_function_value , bp::return_value_policy< bp::copy_const_reference >() , "" ); } MultiVector_exposer.staticmethod( "angle" ); MultiVector_exposer.staticmethod( "count" ); MultiVector_exposer.staticmethod( "cross" ); MultiVector_exposer.staticmethod( "dihedral" ); MultiVector_exposer.staticmethod( "distance" ); MultiVector_exposer.staticmethod( "distance2" ); MultiVector_exposer.staticmethod( "dot" ); MultiVector_exposer.staticmethod( "fromArray" ); MultiVector_exposer.staticmethod( "generate" ); MultiVector_exposer.staticmethod( "invDistance" ); MultiVector_exposer.staticmethod( "invDistance2" ); MultiVector_exposer.staticmethod( "size" ); MultiVector_exposer.staticmethod( "swap" ); MultiVector_exposer.staticmethod( "typeName" ); MultiVector_exposer.def( bp::self * bp::other< SireMaths::MultiDouble >() ); MultiVector_exposer.def( bp::self * bp::other< SireMaths::MultiQuaternion >() ); MultiVector_exposer.def( bp::self + bp::self ); MultiVector_exposer.def( bp::self - bp::self ); MultiVector_exposer.def( bp::self / bp::other< SireMaths::MultiDouble >() ); MultiVector_exposer.def( "__copy__", &__copy__); MultiVector_exposer.def( "__deepcopy__", &__copy__); MultiVector_exposer.def( "clone", &__copy__); MultiVector_exposer.def( "__str__", &__str__< ::SireMaths::MultiVector > ); MultiVector_exposer.def( "__repr__", &__str__< ::SireMaths::MultiVector > ); MultiVector_exposer.def( "__len__", &__len_size< ::SireMaths::MultiVector > ); MultiVector_exposer.def( "__getitem__", &::SireMaths::MultiVector::getitem ); } }
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_CLJWorkspace_class(){ { //::SireMM::CLJWorkspace typedef bp::class_< SireMM::CLJWorkspace > CLJWorkspace_exposer_t; CLJWorkspace_exposer_t CLJWorkspace_exposer = CLJWorkspace_exposer_t( "CLJWorkspace", "This class provides a workspace in which to hold the details of the changes\nthat occur in a CLJ forcefield during a Monte Carlo move. The class is optimised\nto avoid copying or duplicating data during Sires copy-on-write copying\n(e.g. the memory allocated in a workspace will always be available for the\nnew copy of a forcefield rather than the old, which, if things work correctly,\nwill mean that there should be no memory allocation during simple MC moves...)\n\nAuthor: Christopher Woods\n", bp::init< >("Constructor") ); bp::scope CLJWorkspace_scope( CLJWorkspace_exposer ); CLJWorkspace_exposer.def( bp::init< SireMM::CLJWorkspace const & >(( bp::arg("other") ), "Copy constructor") ); { //::SireMM::CLJWorkspace::accept typedef void ( ::SireMM::CLJWorkspace::*accept_function_type)( ::SireMM::CLJBoxes & ) ; accept_function_type accept_function_value( &::SireMM::CLJWorkspace::accept ); CLJWorkspace_exposer.def( "accept" , accept_function_value , ( bp::arg("boxes") ) , "Accept this workspace - this clears the recalc_from_scratch flag as it\nsignals that we have put the CLJBoxes into a sane state" ); } { //::SireMM::CLJWorkspace::at typedef ::SireMM::CLJDelta const & ( ::SireMM::CLJWorkspace::*at_function_type)( int ) const; at_function_type at_function_value( &::SireMM::CLJWorkspace::at ); CLJWorkspace_exposer.def( "at" , at_function_value , ( bp::arg("i") ) , bp::return_value_policy< bp::copy_const_reference >() , "Return the ith delta" ); } { //::SireMM::CLJWorkspace::changedAtoms typedef ::SireMM::CLJAtoms ( ::SireMM::CLJWorkspace::*changedAtoms_function_type)( ) const; changedAtoms_function_type changedAtoms_function_value( &::SireMM::CLJWorkspace::changedAtoms ); CLJWorkspace_exposer.def( "changedAtoms" , changedAtoms_function_value , "Merge all of the deltas together into a single set of changed CLJAtoms that\ncan be used for the change in energy calculation" ); } { //::SireMM::CLJWorkspace::clear typedef void ( ::SireMM::CLJWorkspace::*clear_function_type)( ) ; clear_function_type clear_function_value( &::SireMM::CLJWorkspace::clear ); CLJWorkspace_exposer.def( "clear" , clear_function_value , "Clear this workspace" ); } { //::SireMM::CLJWorkspace::commit typedef ::QVector< SireMM::CLJBoxIndex > ( ::SireMM::CLJWorkspace::*commit_function_type)( ::SireMM::CLJBoxes &,::SireMM::CLJDelta const & ) ; commit_function_type commit_function_value( &::SireMM::CLJWorkspace::commit ); CLJWorkspace_exposer.def( "commit" , commit_function_value , ( bp::arg("boxes"), bp::arg("delta") ) , "Commit the changes in the passed delta into the passed CLJBoxes" ); } { //::SireMM::CLJWorkspace::count typedef int ( ::SireMM::CLJWorkspace::*count_function_type)( ) const; count_function_type count_function_value( &::SireMM::CLJWorkspace::count ); CLJWorkspace_exposer.def( "count" , count_function_value , "Return the number of deltas" ); } { //::SireMM::CLJWorkspace::getitem typedef ::SireMM::CLJDelta ( ::SireMM::CLJWorkspace::*getitem_function_type)( int ) const; getitem_function_type getitem_function_value( &::SireMM::CLJWorkspace::getitem ); CLJWorkspace_exposer.def( "getitem" , getitem_function_value , ( bp::arg("i") ) , "Return the ith delta" ); } { //::SireMM::CLJWorkspace::isEmpty typedef bool ( ::SireMM::CLJWorkspace::*isEmpty_function_type)( ) const; isEmpty_function_type isEmpty_function_value( &::SireMM::CLJWorkspace::isEmpty ); CLJWorkspace_exposer.def( "isEmpty" , isEmpty_function_value , "Return whether or not this workspace is empty" ); } { //::SireMM::CLJWorkspace::isSingleID typedef bool ( ::SireMM::CLJWorkspace::*isSingleID_function_type)( ) const; isSingleID_function_type isSingleID_function_value( &::SireMM::CLJWorkspace::isSingleID ); CLJWorkspace_exposer.def( "isSingleID" , isSingleID_function_value , "Return whether or not this workspace contains deltas with a single\nID (a single CLJAtoms ID)" ); } { //::SireMM::CLJWorkspace::merge typedef ::boost::tuples::tuple< SireMM::CLJAtoms, SireMM::CLJAtoms, SireMM::CLJAtoms, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type > ( ::SireMM::CLJWorkspace::*merge_function_type)( ) const; merge_function_type merge_function_value( &::SireMM::CLJWorkspace::merge ); CLJWorkspace_exposer.def( "merge" , merge_function_value , "Merge all of the deltas together to return the tuple of the\nchanged, old and new atoms. This is equivalent to calling\nchangedAtoms(), oldAtoms() and newAtoms() and placing them\ninto a tuple. This is more efficient than three separate calls" ); } { //::SireMM::CLJWorkspace::mustRecalculateFromScratch typedef void ( ::SireMM::CLJWorkspace::*mustRecalculateFromScratch_function_type)( ::SireMM::CLJBoxes & ) ; mustRecalculateFromScratch_function_type mustRecalculateFromScratch_function_value( &::SireMM::CLJWorkspace::mustRecalculateFromScratch ); CLJWorkspace_exposer.def( "mustRecalculateFromScratch" , mustRecalculateFromScratch_function_value , ( bp::arg("boxes") ) , "Tell the workspace that we are now recalculating everything from scratch" ); } { //::SireMM::CLJWorkspace::nDeltas typedef int ( ::SireMM::CLJWorkspace::*nDeltas_function_type)( ) const; nDeltas_function_type nDeltas_function_value( &::SireMM::CLJWorkspace::nDeltas ); CLJWorkspace_exposer.def( "nDeltas" , nDeltas_function_value , "Return the number of deltas in this workspace" ); } { //::SireMM::CLJWorkspace::needsAccepting typedef bool ( ::SireMM::CLJWorkspace::*needsAccepting_function_type)( ) const; needsAccepting_function_type needsAccepting_function_value( &::SireMM::CLJWorkspace::needsAccepting ); CLJWorkspace_exposer.def( "needsAccepting" , needsAccepting_function_value , "Return whether or not this workspace needs accepting" ); } { //::SireMM::CLJWorkspace::newAtoms typedef ::SireMM::CLJAtoms ( ::SireMM::CLJWorkspace::*newAtoms_function_type)( ) const; newAtoms_function_type newAtoms_function_value( &::SireMM::CLJWorkspace::newAtoms ); CLJWorkspace_exposer.def( "newAtoms" , newAtoms_function_value , "Merge all of the new atoms from the deltas together into a single\nset of new CLJAtoms that can be used for the change in energy calculation" ); } { //::SireMM::CLJWorkspace::oldAtoms typedef ::SireMM::CLJAtoms ( ::SireMM::CLJWorkspace::*oldAtoms_function_type)( ) const; oldAtoms_function_type oldAtoms_function_value( &::SireMM::CLJWorkspace::oldAtoms ); CLJWorkspace_exposer.def( "oldAtoms" , oldAtoms_function_value , "Merge all of the old atoms from the deltas together into a single\nset of old CLJAtoms that can be used for the change in energy calculation" ); } CLJWorkspace_exposer.def( bp::self != bp::self ); { //::SireMM::CLJWorkspace::operator= typedef ::SireMM::CLJWorkspace & ( ::SireMM::CLJWorkspace::*assign_function_type)( ::SireMM::CLJWorkspace const & ) ; assign_function_type assign_function_value( &::SireMM::CLJWorkspace::operator= ); CLJWorkspace_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() , "" ); } CLJWorkspace_exposer.def( bp::self == bp::self ); { //::SireMM::CLJWorkspace::operator[] typedef ::SireMM::CLJDelta const & ( ::SireMM::CLJWorkspace::*__getitem___function_type)( int ) const; __getitem___function_type __getitem___function_value( &::SireMM::CLJWorkspace::operator[] ); CLJWorkspace_exposer.def( "__getitem__" , __getitem___function_value , ( bp::arg("i") ) , bp::return_value_policy< bp::copy_const_reference >() , "" ); } { //::SireMM::CLJWorkspace::push typedef ::SireMM::CLJDelta ( ::SireMM::CLJWorkspace::*push_function_type)( ::SireMM::CLJBoxes &,::QVector< SireMM::CLJBoxIndex > const &,::SireMM::CLJAtoms const &,::SireMM::CLJDelta const & ) ; push_function_type push_function_value( &::SireMM::CLJWorkspace::push ); CLJWorkspace_exposer.def( "push" , push_function_value , ( bp::arg("boxes"), bp::arg("old_atoms"), bp::arg("new_atoms"), bp::arg("old_delta") ) , "Push the passed change onto the workspace. This changes the atoms in the\npassed CLJBoxes from their values in old_atoms to their values in the\npassed new_atoms. The last CLJDelta used for these atoms is supplied as\nold_delta, and this returns the new CLJDelta for these atoms." ); } { //::SireMM::CLJWorkspace::recalculatingFromScratch typedef bool ( ::SireMM::CLJWorkspace::*recalculatingFromScratch_function_type)( ) const; recalculatingFromScratch_function_type recalculatingFromScratch_function_value( &::SireMM::CLJWorkspace::recalculatingFromScratch ); CLJWorkspace_exposer.def( "recalculatingFromScratch" , recalculatingFromScratch_function_value , "Return whether or not we are recalculating everything from scratch" ); } { //::SireMM::CLJWorkspace::removeSameIDAtoms typedef void ( ::SireMM::CLJWorkspace::*removeSameIDAtoms_function_type)( ::SireMM::CLJBoxes & ) ; removeSameIDAtoms_function_type removeSameIDAtoms_function_value( &::SireMM::CLJWorkspace::removeSameIDAtoms ); CLJWorkspace_exposer.def( "removeSameIDAtoms" , removeSameIDAtoms_function_value , ( bp::arg("boxes") ) , "Internal function used to fully remove atoms that have not been\nremoved because they all have the same ID. This is used when the\noptimisation of not removing same ID atoms would break the energy\ncalculation, e.g. if we have multiple CLJGroups and have multiple\nchanged IDs across these groups" ); } { //::SireMM::CLJWorkspace::revert typedef ::QVector< SireMM::CLJBoxIndex > ( ::SireMM::CLJWorkspace::*revert_function_type)( ::SireMM::CLJBoxes &,::SireMM::CLJDelta const & ) ; revert_function_type revert_function_value( &::SireMM::CLJWorkspace::revert ); CLJWorkspace_exposer.def( "revert" , revert_function_value , ( bp::arg("boxes"), bp::arg("delta") ) , "Revert the changes supplied in the passed delta" ); } { //::SireMM::CLJWorkspace::size typedef int ( ::SireMM::CLJWorkspace::*size_function_type)( ) const; size_function_type size_function_value( &::SireMM::CLJWorkspace::size ); CLJWorkspace_exposer.def( "size" , size_function_value , "Return the number of deltas" ); } { //::SireMM::CLJWorkspace::toString typedef ::QString ( ::SireMM::CLJWorkspace::*toString_function_type)( ) const; toString_function_type toString_function_value( &::SireMM::CLJWorkspace::toString ); CLJWorkspace_exposer.def( "toString" , toString_function_value , "" ); } { //::SireMM::CLJWorkspace::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMM::CLJWorkspace::typeName ); CLJWorkspace_exposer.def( "typeName" , typeName_function_value , "" ); } { //::SireMM::CLJWorkspace::what typedef char const * ( ::SireMM::CLJWorkspace::*what_function_type)( ) const; what_function_type what_function_value( &::SireMM::CLJWorkspace::what ); CLJWorkspace_exposer.def( "what" , what_function_value , "" ); } CLJWorkspace_exposer.staticmethod( "typeName" ); CLJWorkspace_exposer.def( "__copy__", &__copy__); CLJWorkspace_exposer.def( "__deepcopy__", &__copy__); CLJWorkspace_exposer.def( "clone", &__copy__); CLJWorkspace_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::CLJWorkspace >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); CLJWorkspace_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::CLJWorkspace >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); CLJWorkspace_exposer.def( "__str__", &__str__< ::SireMM::CLJWorkspace > ); CLJWorkspace_exposer.def( "__repr__", &__str__< ::SireMM::CLJWorkspace > ); CLJWorkspace_exposer.def( "__len__", &__len_size< ::SireMM::CLJWorkspace > ); CLJWorkspace_exposer.def( "__getitem__", &::SireMM::CLJWorkspace::getitem ); } }
void register_CLJBoxes_class(){ { //::SireMM::CLJBoxes typedef bp::class_< SireMM::CLJBoxes > CLJBoxes_exposer_t; CLJBoxes_exposer_t CLJBoxes_exposer = CLJBoxes_exposer_t( "CLJBoxes", bp::init< >() ); bp::scope CLJBoxes_scope( CLJBoxes_exposer ); CLJBoxes_exposer.def( bp::init< SireUnits::Dimension::Length >(( bp::arg("box_size") )) ); CLJBoxes_exposer.def( bp::init< SireMM::CLJAtoms const & >(( bp::arg("atoms") )) ); CLJBoxes_exposer.def( bp::init< SireMM::CLJAtoms const &, SireMM::CLJAtoms const & >(( bp::arg("atoms0"), bp::arg("atoms1") )) ); CLJBoxes_exposer.def( bp::init< SireMM::CLJAtoms const &, SireUnits::Dimension::Length >(( bp::arg("atoms"), bp::arg("box_size") )) ); CLJBoxes_exposer.def( bp::init< SireMM::CLJAtoms const &, SireMM::CLJAtoms const &, SireUnits::Dimension::Length >(( bp::arg("atoms0"), bp::arg("atoms1"), bp::arg("box_size") )) ); CLJBoxes_exposer.def( bp::init< SireMM::CLJBoxes const & >(( bp::arg("other") )) ); { //::SireMM::CLJBoxes::add typedef ::QVector< SireMM::CLJBoxIndex > ( ::SireMM::CLJBoxes::*add_function_type )( ::SireMM::CLJAtoms const & ) ; add_function_type add_function_value( &::SireMM::CLJBoxes::add ); CLJBoxes_exposer.def( "add" , add_function_value , ( bp::arg("atoms") ) ); } { //::SireMM::CLJBoxes::at typedef ::SireMM::CLJAtom ( ::SireMM::CLJBoxes::*at_function_type )( ::SireMM::CLJBoxIndex const & ) const; at_function_type at_function_value( &::SireMM::CLJBoxes::at ); CLJBoxes_exposer.def( "at" , at_function_value , ( bp::arg("idx") ) ); } { //::SireMM::CLJBoxes::atoms typedef ::SireMM::CLJAtoms ( ::SireMM::CLJBoxes::*atoms_function_type )( ) const; atoms_function_type atoms_function_value( &::SireMM::CLJBoxes::atoms ); CLJBoxes_exposer.def( "atoms" , atoms_function_value ); } { //::SireMM::CLJBoxes::atoms typedef ::SireMM::CLJAtoms ( ::SireMM::CLJBoxes::*atoms_function_type )( ::QVector< SireMM::CLJBoxIndex > const & ) const; atoms_function_type atoms_function_value( &::SireMM::CLJBoxes::atoms ); CLJBoxes_exposer.def( "atoms" , atoms_function_value , ( bp::arg("atoms") ) ); } { //::SireMM::CLJBoxes::boxAt typedef ::SireMM::CLJBox ( ::SireMM::CLJBoxes::*boxAt_function_type )( int ) const; boxAt_function_type boxAt_function_value( &::SireMM::CLJBoxes::boxAt ); CLJBoxes_exposer.def( "boxAt" , boxAt_function_value , ( bp::arg("i") ) ); } { //::SireMM::CLJBoxes::boxAt typedef ::SireMM::CLJBox ( ::SireMM::CLJBoxes::*boxAt_function_type )( ::SireMM::CLJBoxIndex const & ) const; boxAt_function_type boxAt_function_value( &::SireMM::CLJBoxes::boxAt ); CLJBoxes_exposer.def( "boxAt" , boxAt_function_value , ( bp::arg("index") ) ); } { //::SireMM::CLJBoxes::boxAt typedef ::SireMM::CLJBox ( ::SireMM::CLJBoxes::*boxAt_function_type )( ::SireMaths::Vector const & ) const; boxAt_function_type boxAt_function_value( &::SireMM::CLJBoxes::boxAt ); CLJBoxes_exposer.def( "boxAt" , boxAt_function_value , ( bp::arg("coords") ) ); } { //::SireMM::CLJBoxes::boxDimensions typedef ::QVector< SireVol::AABox > ( ::SireMM::CLJBoxes::*boxDimensions_function_type )( ) const; boxDimensions_function_type boxDimensions_function_value( &::SireMM::CLJBoxes::boxDimensions ); CLJBoxes_exposer.def( "boxDimensions" , boxDimensions_function_value ); } { //::SireMM::CLJBoxes::boxDimensionsAt typedef ::SireVol::AABox ( ::SireMM::CLJBoxes::*boxDimensionsAt_function_type )( int ) const; boxDimensionsAt_function_type boxDimensionsAt_function_value( &::SireMM::CLJBoxes::boxDimensionsAt ); CLJBoxes_exposer.def( "boxDimensionsAt" , boxDimensionsAt_function_value , ( bp::arg("i") ) ); } { //::SireMM::CLJBoxes::boxDimensionsAt typedef ::SireVol::AABox ( ::SireMM::CLJBoxes::*boxDimensionsAt_function_type )( ::SireMM::CLJBoxIndex const & ) const; boxDimensionsAt_function_type boxDimensionsAt_function_value( &::SireMM::CLJBoxes::boxDimensionsAt ); CLJBoxes_exposer.def( "boxDimensionsAt" , boxDimensionsAt_function_value , ( bp::arg("index") ) ); } { //::SireMM::CLJBoxes::boxDimensionsAt typedef ::SireVol::AABox ( ::SireMM::CLJBoxes::*boxDimensionsAt_function_type )( ::SireMaths::Vector const & ) const; boxDimensionsAt_function_type boxDimensionsAt_function_value( &::SireMM::CLJBoxes::boxDimensionsAt ); CLJBoxes_exposer.def( "boxDimensionsAt" , boxDimensionsAt_function_value , ( bp::arg("coords") ) ); } { //::SireMM::CLJBoxes::boxes typedef ::QVector< SireMM::CLJBox > ( ::SireMM::CLJBoxes::*boxes_function_type )( ) const; boxes_function_type boxes_function_value( &::SireMM::CLJBoxes::boxes ); CLJBoxes_exposer.def( "boxes" , boxes_function_value ); } { //::SireMM::CLJBoxes::get typedef ::SireMM::CLJAtoms ( ::SireMM::CLJBoxes::*get_function_type )( ::QVector< SireMM::CLJBoxIndex > const & ) const; get_function_type get_function_value( &::SireMM::CLJBoxes::get ); CLJBoxes_exposer.def( "get" , get_function_value , ( bp::arg("atoms") ) ); } { //::SireMM::CLJBoxes::getDistance typedef float ( ::SireMM::CLJBoxes::*getDistance_function_type )( ::SireMM::CLJBoxIndex const &,::SireMM::CLJBoxIndex const & ) const; getDistance_function_type getDistance_function_value( &::SireMM::CLJBoxes::getDistance ); CLJBoxes_exposer.def( "getDistance" , getDistance_function_value , ( bp::arg("box0"), bp::arg("box1") ) ); } { //::SireMM::CLJBoxes::getDistance typedef float ( ::SireMM::CLJBoxes::*getDistance_function_type )( ::SireVol::Space const &,::SireMM::CLJBoxIndex const &,::SireMM::CLJBoxIndex const & ) const; getDistance_function_type getDistance_function_value( &::SireMM::CLJBoxes::getDistance ); CLJBoxes_exposer.def( "getDistance" , getDistance_function_value , ( bp::arg("space"), bp::arg("box0"), bp::arg("box1") ) ); } { //::SireMM::CLJBoxes::getDistance typedef float ( ::SireMM::CLJBoxes::*getDistance_function_type )( ::SireVol::Space const &,::SireMM::CLJBoxIndex const &,::SireMM::CLJBoxIndex const &,::quint32,::quint32,::quint32 ) const; getDistance_function_type getDistance_function_value( &::SireMM::CLJBoxes::getDistance ); CLJBoxes_exposer.def( "getDistance" , getDistance_function_value , ( bp::arg("space"), bp::arg("box0"), bp::arg("box1"), bp::arg("nx"), bp::arg("ny"), bp::arg("nz") ) ); } { //::SireMM::CLJBoxes::getDistances typedef ::QVector< SireMM::CLJBoxDistance > ( *getDistances_function_type )( ::SireVol::Space const &,::SireMM::CLJBoxes const & ); getDistances_function_type getDistances_function_value( &::SireMM::CLJBoxes::getDistances ); CLJBoxes_exposer.def( "getDistances" , getDistances_function_value , ( bp::arg("space"), bp::arg("boxes") ) ); } { //::SireMM::CLJBoxes::getDistances typedef ::QVector< SireMM::CLJBoxDistance > ( *getDistances_function_type )( ::SireVol::Space const &,::SireMM::CLJBoxes const &,::SireUnits::Dimension::Length ); getDistances_function_type getDistances_function_value( &::SireMM::CLJBoxes::getDistances ); CLJBoxes_exposer.def( "getDistances" , getDistances_function_value , ( bp::arg("space"), bp::arg("boxes"), bp::arg("cutoff") ) ); } { //::SireMM::CLJBoxes::getDistances typedef ::QVector< SireMM::CLJBoxDistance > ( *getDistances_function_type )( ::SireVol::Space const &,::SireMM::CLJBoxes const &,::SireMM::CLJBoxes const & ); getDistances_function_type getDistances_function_value( &::SireMM::CLJBoxes::getDistances ); CLJBoxes_exposer.def( "getDistances" , getDistances_function_value , ( bp::arg("space"), bp::arg("boxes0"), bp::arg("boxes1") ) ); } { //::SireMM::CLJBoxes::getDistances typedef ::QVector< SireMM::CLJBoxDistance > ( *getDistances_function_type )( ::SireVol::Space const &,::SireMM::CLJBoxes const &,::SireMM::CLJBoxes const &,::SireUnits::Dimension::Length ); getDistances_function_type getDistances_function_value( &::SireMM::CLJBoxes::getDistances ); CLJBoxes_exposer.def( "getDistances" , getDistances_function_value , ( bp::arg("space"), bp::arg("boxes0"), bp::arg("boxes1"), bp::arg("cutoff") ) ); } { //::SireMM::CLJBoxes::getDistances typedef ::QVector< SireMM::CLJBoxDistance > ( *getDistances_function_type )( ::SireVol::Space const &,::SireMM::CLJAtoms const &,::SireMM::CLJBoxes const & ); getDistances_function_type getDistances_function_value( &::SireMM::CLJBoxes::getDistances ); CLJBoxes_exposer.def( "getDistances" , getDistances_function_value , ( bp::arg("space"), bp::arg("atoms0"), bp::arg("boxes1") ) ); } { //::SireMM::CLJBoxes::getDistances typedef ::QVector< SireMM::CLJBoxDistance > ( *getDistances_function_type )( ::SireVol::Space const &,::SireMM::CLJAtoms const &,::SireMM::CLJBoxes const &,::SireUnits::Dimension::Length ); getDistances_function_type getDistances_function_value( &::SireMM::CLJBoxes::getDistances ); CLJBoxes_exposer.def( "getDistances" , getDistances_function_value , ( bp::arg("space"), bp::arg("atoms0"), bp::arg("boxes1"), bp::arg("cutoff") ) ); } { //::SireMM::CLJBoxes::getitem typedef ::SireMM::CLJAtom ( ::SireMM::CLJBoxes::*getitem_function_type )( ::SireMM::CLJBoxIndex const & ) const; getitem_function_type getitem_function_value( &::SireMM::CLJBoxes::getitem ); CLJBoxes_exposer.def( "getitem" , getitem_function_value , ( bp::arg("idx") ) ); } { //::SireMM::CLJBoxes::isEmpty typedef bool ( ::SireMM::CLJBoxes::*isEmpty_function_type )( ) const; isEmpty_function_type isEmpty_function_value( &::SireMM::CLJBoxes::isEmpty ); CLJBoxes_exposer.def( "isEmpty" , isEmpty_function_value ); } { //::SireMM::CLJBoxes::length typedef ::SireUnits::Dimension::Length ( ::SireMM::CLJBoxes::*length_function_type )( ) const; length_function_type length_function_value( &::SireMM::CLJBoxes::length ); CLJBoxes_exposer.def( "length" , length_function_value ); } { //::SireMM::CLJBoxes::nAtoms typedef int ( ::SireMM::CLJBoxes::*nAtoms_function_type )( ) const; nAtoms_function_type nAtoms_function_value( &::SireMM::CLJBoxes::nAtoms ); CLJBoxes_exposer.def( "nAtoms" , nAtoms_function_value ); } { //::SireMM::CLJBoxes::nOccupiedBoxes typedef int ( ::SireMM::CLJBoxes::*nOccupiedBoxes_function_type )( ) const; nOccupiedBoxes_function_type nOccupiedBoxes_function_value( &::SireMM::CLJBoxes::nOccupiedBoxes ); CLJBoxes_exposer.def( "nOccupiedBoxes" , nOccupiedBoxes_function_value ); } { //::SireMM::CLJBoxes::occupiedBoxIndicies typedef ::QVector< SireMM::CLJBoxIndex > ( ::SireMM::CLJBoxes::*occupiedBoxIndicies_function_type )( ) const; occupiedBoxIndicies_function_type occupiedBoxIndicies_function_value( &::SireMM::CLJBoxes::occupiedBoxIndicies ); CLJBoxes_exposer.def( "occupiedBoxIndicies" , occupiedBoxIndicies_function_value ); } { //::SireMM::CLJBoxes::occupiedBoxes typedef ::QVector< SireMM::CLJBoxPtr > const & ( ::SireMM::CLJBoxes::*occupiedBoxes_function_type )( ) const; occupiedBoxes_function_type occupiedBoxes_function_value( &::SireMM::CLJBoxes::occupiedBoxes ); CLJBoxes_exposer.def( "occupiedBoxes" , occupiedBoxes_function_value , bp::return_value_policy< bp::copy_const_reference >() ); } CLJBoxes_exposer.def( bp::self != bp::self ); CLJBoxes_exposer.def( bp::self + bp::self ); { //::SireMM::CLJBoxes::operator= typedef ::SireMM::CLJBoxes & ( ::SireMM::CLJBoxes::*assign_function_type )( ::SireMM::CLJBoxes const & ) ; assign_function_type assign_function_value( &::SireMM::CLJBoxes::operator= ); CLJBoxes_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() ); } CLJBoxes_exposer.def( bp::self == bp::self ); { //::SireMM::CLJBoxes::operator[] typedef ::SireMM::CLJAtom ( ::SireMM::CLJBoxes::*__getitem___function_type )( ::SireMM::CLJBoxIndex const & ) const; __getitem___function_type __getitem___function_value( &::SireMM::CLJBoxes::operator[] ); CLJBoxes_exposer.def( "__getitem__" , __getitem___function_value , ( bp::arg("idx") ) ); } { //::SireMM::CLJBoxes::remove typedef void ( ::SireMM::CLJBoxes::*remove_function_type )( ::QVector< SireMM::CLJBoxIndex > const & ) ; remove_function_type remove_function_value( &::SireMM::CLJBoxes::remove ); CLJBoxes_exposer.def( "remove" , remove_function_value , ( bp::arg("atoms") ) ); } { //::SireMM::CLJBoxes::squeeze typedef ::SireMM::CLJBoxes ( ::SireMM::CLJBoxes::*squeeze_function_type )( ) const; squeeze_function_type squeeze_function_value( &::SireMM::CLJBoxes::squeeze ); CLJBoxes_exposer.def( "squeeze" , squeeze_function_value ); } { //::SireMM::CLJBoxes::take typedef ::SireMM::CLJAtoms ( ::SireMM::CLJBoxes::*take_function_type )( ::QVector< SireMM::CLJBoxIndex > const & ) ; take_function_type take_function_value( &::SireMM::CLJBoxes::take ); CLJBoxes_exposer.def( "take" , take_function_value , ( bp::arg("atoms") ) ); } { //::SireMM::CLJBoxes::toString typedef ::QString ( ::SireMM::CLJBoxes::*toString_function_type )( ) const; toString_function_type toString_function_value( &::SireMM::CLJBoxes::toString ); CLJBoxes_exposer.def( "toString" , toString_function_value ); } { //::SireMM::CLJBoxes::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMM::CLJBoxes::typeName ); CLJBoxes_exposer.def( "typeName" , typeName_function_value ); } { //::SireMM::CLJBoxes::what typedef char const * ( ::SireMM::CLJBoxes::*what_function_type )( ) const; what_function_type what_function_value( &::SireMM::CLJBoxes::what ); CLJBoxes_exposer.def( "what" , what_function_value ); } CLJBoxes_exposer.staticmethod( "getDistances" ); CLJBoxes_exposer.staticmethod( "typeName" ); CLJBoxes_exposer.def( "__copy__", &__copy__); CLJBoxes_exposer.def( "__deepcopy__", &__copy__); CLJBoxes_exposer.def( "clone", &__copy__); CLJBoxes_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::CLJBoxes >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); CLJBoxes_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::CLJBoxes >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); CLJBoxes_exposer.def( "__str__", &__str__< ::SireMM::CLJBoxes > ); CLJBoxes_exposer.def( "__repr__", &__str__< ::SireMM::CLJBoxes > ); CLJBoxes_exposer.def( "__getitem__", &::SireMM::CLJBoxes::getitem ); } }