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/*-
* SPDX-License-Identifier: BSD-2-Clause
*
* Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer
* 2. 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.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
* ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
// AtomShape, analogue to the similarly named code in clipper
#pragma once
#include <cif++.hpp>
namespace pdb_redo
{
// --------------------------------------------------------------------
// Class used in calculating radii
class AtomShape
{
public:
AtomShape(cif::row_handle atom, cif::row_handle atom_aniso, float resHigh, float resLow,
bool electronScattering, std::optional<float> bFactor = {});
AtomShape(const cif::mm::atom &atom, float resHigh, float resLow, bool electronScattering, std::optional<float> bFactor = {})
: AtomShape(atom.get_row(), atom.get_row_aniso(), resHigh, resLow, electronScattering, bFactor)
{
}
~AtomShape();
AtomShape(const AtomShape &) = delete;
AtomShape &operator=(const AtomShape &) = delete;
float radius() const;
float calculatedDensity(float r) const;
float calculatedDensity(cif::point p) const;
private:
struct AtomShapeImpl *mImpl;
};
} // namespace pdb_redo
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