rdkit/Code/Geometry/Transform3D.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 <RDGeneral/Invariant.h>
#include <cstring>
#include "Transform.h"
#include "Transform3D.h"
#include <cmath>
#include "point.h"

namespace RDGeom {
void Transform3D::setToIdentity() {
  unsigned int i, id;
  double *data = d_data.get();
  memset(static_cast<void *>(data), 0, d_dataSize * sizeof(double));
  for (i = 0; i < DIM_3D; i++) {
    id = i * (DIM_3D + 1);
    data[id] = 1.0;
  }
}

void Transform3D::TransformPoint(Point3D &pt) const {
  double x, y, z;
  double *data = d_data.get();
  x = data[0] * pt.x + data[1] * pt.y + data[2] * pt.z + data[3];
  y = data[4] * pt.x + data[5] * pt.y + data[6] * pt.z + data[7];
  z = data[8] * pt.x + data[9] * pt.y + data[10] * pt.z + data[11];
  pt.x = x;
  pt.y = y;
  pt.z = z;
}

void Transform3D::SetTranslation(const Point3D &move) {
  unsigned int i = DIM_3D - 1;
  double *data = d_data.get();
  data[i] = move.x;
  i += DIM_3D;
  data[i] = move.y;
  i += DIM_3D;
  data[i] = move.z;
  i += DIM_3D;
  data[i] = 1.0;
}

void Transform3D::SetRotation(double angle, AxisType axis) {
  double cosT = cos(angle);
  double sinT = sin(angle);
  this->setToIdentity();
  double *data = d_data.get();
  if (axis == Z_Axis) {
    data[0] = cosT;
    data[1] = -sinT;
    data[4] = sinT;
    data[5] = cosT;
  } else if (axis == X_Axis) {
    data[5] = cosT;
    data[6] = -sinT;
    data[9] = sinT;
    data[10] = cosT;
  } else if (axis == Y_Axis) {
    data[0] = cosT;
    data[2] = sinT;
    data[8] = -sinT;
    data[10] = cosT;
  }
}

void Transform3D::SetRotation(double cosT, double sinT, const Point3D &axis) {
  double t = 1 - cosT;
  double X = axis.x, Y = axis.y, Z = axis.z;
  double *data = d_data.get();
  data[0] = t * X * X + cosT;
  data[1] = t * X * Y - sinT * Z;
  data[2] = t * X * Z + sinT * Y;

  data[4] = t * X * Y + sinT * Z;
  data[5] = t * Y * Y + cosT;
  data[6] = t * Y * Z - sinT * X;

  data[8] = t * X * Z - sinT * Y;
  data[9] = t * Y * Z + sinT * X;
  data[10] = t * Z * Z + cosT;
}

void Transform3D::SetRotation(double angle, const Point3D &axis) {
  this->setToIdentity();
  double c = cos(angle);
  double s = sin(angle);
  this->SetRotation(c, s, axis);
}

void Transform3D::SetRotationFromQuaternion(double quaternion[4]) {
  double q00 = quaternion[0] * quaternion[0];
  double q11 = quaternion[1] * quaternion[1];
  double q22 = quaternion[2] * quaternion[2];
  double q33 = quaternion[3] * quaternion[3];
  double sumSq = q00 + q11 + q22 + q33;

  double q01 = 2 * quaternion[0] * quaternion[1];
  double q02 = 2 * quaternion[0] * quaternion[2];
  double q03 = 2 * quaternion[0] * quaternion[3];
  double q12 = 2 * quaternion[1] * quaternion[2];
  double q13 = 2 * quaternion[1] * quaternion[3];
  double q23 = 2 * quaternion[2] * quaternion[3];
  double *data = d_data.get();
  data[0] = (q00 + q11 - q22 - q33) / sumSq;
  data[1] = (q12 + q03) / sumSq;
  data[2] = (q13 - q02) / sumSq;

  data[4] = (q12 - q03) / sumSq;
  data[5] = (q00 - q11 + q22 - q33) / sumSq;
  data[6] = (q23 + q01) / sumSq;

  data[8] = (q13 + q02) / sumSq;
  data[9] = (q23 - q01) / sumSq;
  data[10] = (q00 - q11 - q22 + q33) / sumSq;
}

void Transform3D::Reflect() {
  unsigned int i, j, id;
  double *data = d_data.get();
  for (i = 0; i < DIM_3D - 1; i++) {
    id = i * DIM_3D;
    for (j = 0; j < DIM_3D - 1; j++) {
      data[id + j] *= -1.0;
    }
  }
}
}  // namespace RDGeom

RDGeom::Transform3D operator*(const RDGeom::Transform3D &t1,
                              const RDGeom::Transform3D &t2) {
  RDGeom::Transform3D res;
  RDNumeric::multiply(t1, t2, res);
  return res;
};

RDGeom::Point3D operator*(const RDGeom::Transform3D &t,
                          const RDGeom::Point3D &pt) {
  RDGeom::Point3D res = pt;
  t.TransformPoint(res);
  return res;
};