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// $Id$
//
// 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 = p1.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 = p1.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;
}
}
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