rdkit/Code/Geometry/point.cpp

// $Id$
//
// Copyright (C) 2003-2006 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 "point.h"
// #include <Numerics/Vector.h>

namespace RDGeom {
double computeSignedDihedralAngle(const Point3D &pt1, const Point3D &pt2,
                                  const Point3D &pt3, const Point3D &pt4) {
  Point3D begEndVec = pt3 - pt2;
  Point3D begNbrVec = pt1 - pt2;
  Point3D crs1 = begNbrVec.crossProduct(begEndVec);

  Point3D endNbrVec = pt4 - pt3;
  Point3D crs2 = endNbrVec.crossProduct(begEndVec);

  double ang = crs1.angleTo(crs2);

  // now calculate the sign:
  Point3D crs3 = crs1.crossProduct(crs2);
  double dot = crs3.dotProduct(begEndVec);
  if (dot < 0.0) {
    ang *= -1;
  }

  return ang;
}
double computeDihedralAngle(const Point3D &pt1, const Point3D &pt2,
                            const Point3D &pt3, const Point3D &pt4) {
  Point3D begEndVec = pt3 - pt2;
  Point3D begNbrVec = pt1 - pt2;
  Point3D crs1 = begNbrVec.crossProduct(begEndVec);

  Point3D endNbrVec = pt4 - pt3;
  Point3D crs2 = endNbrVec.crossProduct(begEndVec);

  double ang = crs1.angleTo(crs2);
  return ang;
}

std::ostream &operator<<(std::ostream &target, const Point &pt) {
  for (unsigned int di = 0; di < pt.dimension(); ++di) {
    target << pt[di] << " ";
  }

  return target;
}

Point3D operator+(const Point3D &p1, const Point3D &p2) {
  Point3D res;
  res.x = p1.x + p2.x;
  res.y = p1.y + p2.y;
  res.z = p1.z + p2.z;
  return res;
}

Point3D operator-(const Point3D &p1, const Point3D &p2) {
  Point3D res;
  res.x = p1.x - p2.x;
  res.y = p1.y - p2.y;
  res.z = p1.z - p2.z;
  return res;
}

Point3D operator*(const Point3D &p1, double v) {
  Point3D res;
  res.x = p1.x * v;
  res.y = p1.y * v;
  res.z = p1.z * v;
  return res;
}

Point3D operator/(const Point3D &p1, double v) {
  Point3D res;
  res.x = p1.x / v;
  res.y = p1.y / v;
  res.z = p1.z / v;
  return res;
}

Point2D operator+(const Point2D &p1, const Point2D &p2) {
  Point2D res;
  res.x = p1.x + p2.x;
  res.y = p1.y + p2.y;
  return res;
}

Point2D operator-(const Point2D &p1, const Point2D &p2) {
  Point2D res;
  res.x = p1.x - p2.x;
  res.y = p1.y - p2.y;
  return res;
}

Point2D operator*(const Point2D &p1, double v) {
  Point2D res;
  res.x = p1.x * v;
  res.y = p1.y * v;
  return res;
}

Point2D operator/(const Point2D &p1, double v) {
  Point2D res;
  res.x = p1.x / v;
  res.y = p1.y / v;
  return res;
}

PointND operator+(const PointND &p1, const PointND &p2) {
  unsigned int dim;
  if (p1.dimension() < p2.dimension()) {
    dim = p1.dimension();
  } else {
    dim = p2.dimension();
  }
  PointND res(dim);
  for (unsigned int i = 0; i < dim; ++i) {
    res[i] = p1[i] + p2[i];
  }
  return res;
}
PointND operator-(const PointND &p1, const PointND &p2) {
  unsigned int dim;
  if (p1.dimension() < p2.dimension()) {
    dim = p1.dimension();
  } else {
    dim = p2.dimension();
  }
  PointND res(dim);
  for (unsigned int i = 0; i < dim; ++i) {
    res[i] = p1[i] - p2[i];
  }
  return res;
}

PointND operator*(const PointND &p1, double v) {
  PointND res(p1.dimension());
  for (unsigned int i = 0; i < p1.dimension(); ++i) {
    res[i] = p1[i] * v;
  }
  return res;
}

PointND operator/(const PointND &p1, double v) {
  PointND res(p1.dimension());
  for (unsigned int i = 0; i < p1.dimension(); ++i) {
    res[i] = p1[i] / v;
  }
  return res;
}
}  // namespace RDGeom