/usr/include/BALL/XRAY/crystalGenerator.h is in libball1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// vi: set ts=2:
#ifndef BALL_XRAY_CRYSTALGENERATOR_H
#define BALL_XRAY_CRYSTALGENERATOR_H
#ifndef BALL_KERNEL_ATOMCONTAINER_H
#include <BALL/KERNEL/atomContainer.h>
#endif
#ifndef BALL_KERNEL_SYSTEM_H
#include <BALL/KERNEL/system.h>
#endif
#ifndef BALL_DATATYPE_REGULARDATA3D_H
#include <BALL/DATATYPE/regularData3D.h>
#endif
#ifndef BALL_XRAY_CRYSTALINFO_H
#include <BALL/XRAY/crystalInfo.h>
#endif
#ifndef BALL_STRUCTURE_GEOMETRICTRANSFORMATIONS_H
#include <BALL/STRUCTURE/geometricTransformations.h>
#endif
#ifndef BALL_STRUCTURE_GEOMETRICPROPERTIES_H
# include <BALL/STRUCTURE/geometricProperties.h>
#endif
#ifndef BALL_MATHS_BOX3_H
# include <BALL/MATHS/box3.h>
#endif
namespace BALL
{
/** CrystalGenerator Class
\ingroup XRAY
*/
class BALL_EXPORT CrystalGenerator
{
public:
/** @name Enums
*/
//@{
/**
*/
enum CellType
{
NCS_ASU = 0,
ASU = 1,
UNITCELL = 2
};
/** Option Names
*/
struct BALL_EXPORT Option
{
/** The file name for the space group to symmetry operations mappings file
*/
static const string SPACE_GROUP_FILE;
};
/** Default Names
*/
struct BALL_EXPORT Default
{
/** The default filename for the space group mappings file
*/
static const string SPACE_GROUP_FILE;
};
/** @name constructors and Destructors
*/
//@{
/** Default Constructor.
This methods creates a new CrystalGenerator object
*/
CrystalGenerator();
/** Copy Constructor.
Creates a new CrystalGenerator object from another
@param cg the CrystalGenerator to be copied from
*/
CrystalGenerator(const CrystalGenerator& cg);
/** Destructor.
*/
~CrystalGenerator();
//@}
///
void setSpaceGroupFilename(String& filename){filename_ = filename;};
///
const String& getSpaceGroupFilename() const {return filename_;};
void setCrystalInfo(boost::shared_ptr<CrystalInfo> ci_ptr);
void setSystem(System* system_ptr);
std::list<System*> generatePacking(Index a_loweridx, Index a_upperidx, Index b_loweridx, Index b_upperid, Index c_loweridx, Index c_upperid);
System* generateUnitCell(Index a, Index b, Index c);
System* generateUnitCell();
System* generateAsymmetricUnit();
std::list<System*> generateSymMoleculesWithinDistance(float angstrom);
Box3 getUnitCellBox(Index a, Index b, Index c);
protected:
bool buildUnitCell_();
bool buildASU_();
bool correctASUPositions_(System* raw_cell);
GeometricCenterProcessor center_processor_;
TransformationProcessor transformer_;
System* system_;
System* asu_;
System* unitcell_;
boost::shared_ptr<CrystalInfo> ci_ptr_;
String filename_;
};
} // namespace BALL
#endif // BALL_XRAY_CRYSTALINFO_H
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