/******************************************************************************
**
** Copyright (C) 2009-2011 Kyle Lutz <kyle.r.lutz@gmail.com>
** All rights reserved.
**
** This file is a part of the chemkit project. For more information
** see <http://www.chemkit.org>.
**
** Redistribution and use in source and binary forms, with or without
** modification, are permitted provided that the following conditions
** are met:
**
**   * Redistributions of source code must retain the above copyright
**     notice, this list of conditions and the following disclaimer.
**   * Redistributions in binary form must reproduce the above copyright
**     notice, this list of conditions and the following disclaimer in the
**     documentation and/or other materials provided with the distribution.
**   * Neither the name of the chemkit project nor the names of its
**     contributors may be used to endorse or promote products derived
**     from this software without specific prior written permission.
**
** THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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** LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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******************************************************************************/

#ifndef CHEMKIT_INTERNALCOORDINATES_H
#define CHEMKIT_INTERNALCOORDINATES_H

#include "chemkit.h"

#include <vector>

#include "point3.h"

namespace chemkit {

class CartesianCoordinates;
class InternalCoordinatesPrivate;

class CHEMKIT_EXPORT InternalCoordinates
{
public:
    // construction and destruction
    InternalCoordinates();
    InternalCoordinates(size_t size);
    InternalCoordinates(const InternalCoordinates &coordinates);
    ~InternalCoordinates();

    // properties
    size_t size() const;
    bool isEmpty() const;

    // coordinates
    void setCoordinates(size_t row, Real r, Real theta = 0, Real phi = 0);
    void setCoordinatesRadians(size_t row, Real r, Real theta = 0, Real phi = 0);
    std::vector<Real> coordinates(size_t row) const;
    std::vector<Real> coordinatesRadians(size_t row) const;
    void setConnections(size_t row, size_t a, size_t b = 0, size_t c = 0);
    std::vector<size_t> connections(size_t row) const;

    // conversions
    CartesianCoordinates* toCartesianCoordinates() const;

    // operators
    InternalCoordinates& operator=(const InternalCoordinates &coordinates);

private:
    InternalCoordinatesPrivate* const d;
};

} // end chemkit namespace

#endif // CHEMKIT_INTERNALCOORDINATES_H
