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/*
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* Copyright (c) Schrodinger, LLC.
D* -------------------------------------------------------------------
E* It is unlawful to modify or remove this copyright notice.
F* -------------------------------------------------------------------
G* Please see the accompanying LICENSE file for further information.
H* -------------------------------------------------------------------
I* Additional authors of this source file include:
-*
-*
-*
Z* -------------------------------------------------------------------
*/
#ifndef _H_Crystal
#define _H_Crystal
#include "os_python.h"
class CGO;
/**
* Representation of a unit cell.
*
* Calling setDims() or setAngles() will define an x-axis and xy-plane aligned
* coordinate system. Calling setFracToReal() can define an arbitrarily oriented
* coordinate system.
*/
struct CCrystal {
PyMOLGlobals* G;
private:
float Dim[3] = {1.0, 1.0, 1.0};
float Angle[3] = {90.0, 90.0, 90.0}; /* stored in degrees for convenience */
float RealToFrac[9];
float FracToReal[9];
bool m_RealToFracValid = false;
bool m_FracToRealValid = false;
void invalidateMatrices()
{
m_RealToFracValid = false;
m_FracToRealValid = false;
}
public:
/// Cell edge lengths in Angstroms (a, b, c)
const float* dims() const { return Dim; }
void setDims(const float*);
void setDims(float, float, float);
/// Cell angles in degrees (alpha, beta, gamma)
const float* angles() const { return Angle; }
void setAngles(const float*);
void setAngles(float, float, float);
/// 3x3 transformation matrix from cartesian space to fractional space
const float* realToFrac() const;
/// 3x3 transformation matrix from fractional space to cartesian space
const float* fracToReal() const;
/// Set the fracToReal() matrix. Also updates all other parameters
/// (realToFrac(), dims(), angles()).
void setFracToReal(const float*);
/// Unit cell volume in Angstrom^3
float unitCellVolume() const;
/// True if this cell is an orthogonal 1x1x1 or is singular
bool isSuspicious() const;
CCrystal(PyMOLGlobals* GParam);
friend void CrystalDump(const CCrystal*);
friend int CrystalFromPyList(CCrystal*, PyObject*);
friend PyObject* CrystalAsPyList(const CCrystal*);
};
CGO* CrystalGetUnitCellCGO(const CCrystal* I);
#endif
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