22/*
33 * PCMSolver, an API for the Polarizable Continuum Model
44 * Copyright (C) 2013-2015 Roberto Di Remigio, Luca Frediani and contributors
5- *
5+ *
66 * This file is part of PCMSolver.
7- *
7+ *
88 * PCMSolver is free software: you can redistribute it and/or modify
99 * it under the terms of the GNU Lesser General Public License as published by
1010 * the Free Software Foundation, either version 3 of the License, or
1111 * (at your option) any later version.
12- *
12+ *
1313 * PCMSolver is distributed in the hope that it will be useful,
1414 * but WITHOUT ANY WARRANTY; without even the implied warranty of
1515 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
1616 * GNU Lesser General Public License for more details.
17- *
17+ *
1818 * You should have received a copy of the GNU Lesser General Public License
1919 * along with PCMSolver. If not, see <http://www.gnu.org/licenses/>.
20- *
20+ *
2121 * For information on the complete list of contributors to the
2222 * PCMSolver API, see: <http://pcmsolver.readthedocs.org/>
2323 */
3535#include < Eigen/Core>
3636
3737/* ! \file Sphere.hpp
38- * \class Sphere
39- * \brief Class describing a sphere.
38+ * \struct Sphere
39+ * \brief POD describing a sphere.
4040 * \author Roberto Di Remigio
41- * \date 2011
41+ * \date 2011, 2016
4242 */
4343
44- class Sphere
44+ struct Sphere
4545{
46- public:
4746 Sphere () {}
48- Sphere (const Eigen::Vector3d & center, double radius,
49- const std::string & colour = " Violet"
50- : center_(center), radius_(radius), colour_(colour) {}
47+ Sphere (const Eigen::Vector3d & c, double r) : center(c), radius(r) {}
5148 ~Sphere () {}
52- double radius () const { return radius_; }
53- void radius (double r) { radius_ = r; }
54- const Eigen::Vector3d & center () const { return center_; }
55- double center (int i) const { return center_ (i); }
56- void center (Eigen::Vector3d & coord) { center_ = coord; }
57- const std::string & colour () const { return colour_; }
58- void colour (std::string & col) { colour_ = col; }
59-
6049 // / Scale sphere to other units
61- void scale (double scaling) { center_ *= scaling; radius_ *= scaling; }
62-
63- friend std::ostream& operator <<(std::ostream & os, Sphere & sph) {
64- return sph.printObject (os);
65- }
50+ void scale (double scaling) { center *= scaling; radius *= scaling; }
51+ Eigen::Vector3d center;
52+ double radius;
6653 EIGEN_MAKE_ALIGNED_OPERATOR_NEW /* See http://eigen.tuxfamily.org/dox/group__TopicStructHavingEigenMembers.html */
67- private:
68- Eigen::Vector3d center_;
69- double radius_;
70- std::string colour_;
71- std::ostream & printObject (std::ostream & os);
7254};
7355
56+ std::ostream& operator <<(std::ostream & os, Sphere & sph);
57+
7458/* ! \fn inline void transfer_spheres(const std::vector<Sphere> & spheres, Eigen::Matrix3Xd & sphereCenter, Eigen::VectorXd & sphereRadius)
7559 * \brief Transfer info from std::vector<Sphere> to Eigen objects.
7660 * \param[in] spheres list of spheres as std::vector<Sphere>
@@ -79,16 +63,7 @@ class Sphere
7963 *
8064 * This is used in the Cavity.hpp constructor
8165 */
82- inline void transfer_spheres (const std::vector<Sphere> & spheres,
83- Eigen::Matrix3Xd & sphereCenter, Eigen::VectorXd & sphereRadius)
84- {
85- size_t nSpheres = spheres.size ();
86- sphereCenter.resize (Eigen::NoChange, nSpheres);
87- sphereRadius.resize (nSpheres);
88- for (size_t i = 0 ; i < nSpheres; ++i) {
89- sphereCenter.col (i) = spheres[i].center ();
90- sphereRadius (i) = spheres[i].radius ();
91- }
92- }
66+ void transfer_spheres (const std::vector<Sphere> & spheres,
67+ Eigen::Matrix3Xd & sphereCenter, Eigen::VectorXd & sphereRadius);
9368
9469#endif // SPHERE_HPP
0 commit comments