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// $Id$
//
// Copyright (C) 2005 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDBoost/python.h>
#include <RDBoost/Wrap.h>
#include <Geometry/point.h>
namespace python = boost::python;
namespace {
struct Point3D_pickle_suite : python::pickle_suite {
static python::tuple getinitargs(RDGeom::Point3D const &pt) {
return python::make_tuple(pt.x, pt.y, pt.z);
}
};
struct Point2D_pickle_suite : python::pickle_suite {
static python::tuple getinitargs(RDGeom::Point2D const &pt) {
return python::make_tuple(pt.x, pt.y);
}
};
struct PointND_pickle_suite : python::pickle_suite {
static python::tuple getinitargs(RDGeom::PointND const &pt) {
return python::make_tuple(pt.dimension());
}
static python::tuple getstate(RDGeom::PointND const &pt) {
python::list res;
for (unsigned int i = 0; i < pt.dimension(); ++i) {
res.append(pt[i]);
}
return python::tuple(res);
}
static void setstate(RDGeom::PointND &pt, python::tuple state) {
unsigned int sz = python::extract<unsigned int>(state.attr("__len__")());
for (unsigned int i = 0; i < sz; ++i) {
pt[i] = python::extract<double>(state[i]);
}
}
};
}
namespace RDGeom {
std::string Point3Ddoc =
"A class to represent a three-dimensional point\n\
The x, y, and z coordinates can be read and written using either attributes\n\
(i.e. pt.x = 4) or indexing (i.e. pt[0] = 4).\n";
std::string Point2Ddoc = "A class to represent a two-dimensional point";
std::string PointNDdoc = "A class to represent an N-dimensional point";
double point3Ddist(const Point3D &pt1, const Point3D &pt2) {
Point3D tpt(pt1);
tpt -= pt2;
return tpt.length();
}
double pointNdGetItem(const PointND &self, int idx) {
if (idx >= static_cast<int>(self.dimension()) ||
idx < -1 * static_cast<int>(self.dimension()))
throw IndexErrorException(idx);
if (idx < 0) idx = self.dimension() + idx;
return self[idx];
}
double pointNdSetItem(PointND &self, int idx, double val) {
if (idx >= static_cast<int>(self.dimension()) ||
idx < -1 * static_cast<int>(self.dimension()))
throw IndexErrorException(idx);
if (idx < 0) idx = self.dimension() + idx;
self[idx] = val;
return val;
}
double point3dGetItem(const Point3D &self, int idx) {
switch (idx) {
case 0:
case -3:
return self.x;
break;
case 1:
case -2:
return self.y;
break;
case 2:
case -1:
return self.z;
break;
default:
throw IndexErrorException(idx);
}
}
double point2dGetItem(const Point2D &self, int idx) {
switch (idx) {
case 0:
case -2:
return self.x;
break;
case 1:
case -1:
return self.y;
break;
default:
throw IndexErrorException(idx);
}
}
struct Point_wrapper {
static void wrap() {
python::class_<Point3D>("Point3D", Point3Ddoc.c_str(),
python::init<>("Default Constructor"))
.def(python::init<double, double, double>())
.def_readwrite("x", &Point3D::x)
.def_readwrite("y", &Point3D::y)
.def_readwrite("z", &Point3D::z)
.def("__getitem__", point3dGetItem)
.def("__len__", &Point3D::dimension)
.def("__iadd__", &Point3D::operator+=,
python::return_value_policy<python::copy_non_const_reference>(),
"Addition to another point")
.def("__isub__", &Point3D::operator-=,
python::return_value_policy<python::copy_non_const_reference>(),
"Vector difference")
.def(python::self - python::self)
.def(python::self -= python::self)
.def(python::self + python::self)
.def(python::self += python::self)
.def(python::self * double())
.def(python::self / double())
.def("__imul__", &Point3D::operator*=,
python::return_value_policy<python::copy_non_const_reference>(),
"Scalar multiplication")
.def("__idiv__", &Point3D::operator/=,
python::return_value_policy<python::copy_non_const_reference>(),
"Scalar division")
.def("Normalize", &Point3D::normalize,
"Normalize the vector (using L2 norm)")
.def("Length", &Point3D::length, "Length of the vector")
.def("Distance", point3Ddist,
"Distance from this point to another point")
.def("LengthSq", &Point3D::lengthSq, "Square of the length")
.def("DotProduct", &Point3D::dotProduct,
"Dot product with another point")
.def("AngleTo", &Point3D::angleTo,
"determines the angle between a vector to this point (between 0 "
"and PI)")
.def("SignedAngleTo", &Point3D::signedAngleTo,
"determines the signed angle between a vector to this point "
"(between 0 and 2*PI)")
.def("DirectionVector", &Point3D::directionVector,
"return a normalized direction vector from this point to another")
.def("CrossProduct", &Point3D::crossProduct,
"Get the cross product between two points")
.def_pickle(Point3D_pickle_suite());
python::class_<Point2D>("Point2D", Point2Ddoc.c_str(),
python::init<>("Default Constructor"))
.def(python::init<double, double>())
.def_readwrite("x", &Point2D::x)
.def_readwrite("y", &Point2D::y)
.def("__getitem__", point2dGetItem)
.def("__len__", &Point2D::dimension)
.def(python::self - python::self)
.def(python::self -= python::self)
.def(python::self + python::self)
.def(python::self += python::self)
.def(python::self * double())
.def(python::self / double())
.def("__imul__", &Point2D::operator*=,
python::return_value_policy<python::copy_non_const_reference>(),
"Scalar multiplication")
.def("__idiv__", &Point2D::operator/=,
python::return_value_policy<python::copy_non_const_reference>(),
"Scalar division")
.def("Normalize", &Point2D::normalize,
"Normalize the vector (using L2 norm)")
.def("Length", &Point2D::length, "Length of the vector")
.def("LengthSq", &Point2D::lengthSq, "Square of the length")
.def("DotProduct", &Point2D::dotProduct,
"Dot product with another point")
.def("AngleTo", &Point2D::angleTo,
"determines the angle between a vector to this point (between 0 "
"and PI)")
.def("SignedAngleTo", &Point2D::signedAngleTo,
"determines the signed angle between a vector to this point "
"(between 0 and 2*PI)")
.def("DirectionVector", &Point2D::directionVector,
"return a normalized direction vector from this point to another")
.def_pickle(Point2D_pickle_suite());
python::class_<PointND>("PointND", PointNDdoc.c_str(),
python::init<unsigned int>())
.def("__getitem__", pointNdGetItem)
.def("__setitem__", pointNdSetItem)
.def("__len__", &PointND::dimension)
.def("__iadd__", &PointND::operator+=,
python::return_value_policy<python::copy_non_const_reference>(),
"Addition to another point")
.def("__isub__", &PointND::operator-=,
python::return_value_policy<python::copy_non_const_reference>(),
"Vector difference")
.def(python::self - python::self)
.def(python::self -= python::self)
.def(python::self + python::self)
.def(python::self += python::self)
.def(python::self * double())
.def(python::self / double())
.def("__imul__", &PointND::operator*=,
python::return_value_policy<python::copy_non_const_reference>(),
"Scalar multiplication")
.def("__idiv__", &PointND::operator/=,
python::return_value_policy<python::copy_non_const_reference>(),
"Scalar division")
.def("Normalize", &PointND::normalize,
"Normalize the vector (using L2 norm)")
.def("Length", &PointND::length, "Length of the vector")
.def("Distance", point3Ddist,
"Distance from this point to another point")
.def("LengthSq", &PointND::lengthSq, "Square of the length")
.def("DotProduct", &PointND::dotProduct,
"Dot product with another point")
.def("AngleTo", &PointND::angleTo,
"determines the angle between a vector to this point (between 0 "
"and PI)")
.def("DirectionVector", &PointND::directionVector,
"return a normalized direction vector from this point to another")
//.def("SignedAngleTo", &PointND::signedAngleTo,
// "determines the signed angle between a vector to this point
// (between 0 and 2*PI)")
//.def("CrossProduct", &PointND::crossProduct,
// "Get the cross product between two points")
.def_pickle(PointND_pickle_suite());
python::def(
"ComputeDihedralAngle", computeDihedralAngle,
"calculates the dihedral angle determined by four Point3D objects");
python::def("ComputeSignedDihedralAngle", computeSignedDihedralAngle,
"calculates the signed dihedral angle determined by four "
"Point3D objects");
}
};
}
void wrap_point() { RDGeom::Point_wrapper::wrap(); }
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