/usr/include/BALL/XRAY/crystalInfo.h is in libball1.4-dev 1.4.1+20111206-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 | // -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
#ifndef BALL_XRAY_CRYSTALINFO_H
#define BALL_XRAY_CRYSTALINFO_H
#ifndef BALL_CONCEPT_PERSISTENTOBJECT_H
#include <BALL/CONCEPT/persistentObject.h>
#endif
#ifndef BALL_STRUCTURE_GEOMETRICTRANSFORMATIONS_H
#include <BALL/STRUCTURE/geometricTransformations.h>
#endif
#ifndef BALL_DATATYPE_STRING_H
#include <BALL/DATATYPE/string.h>
#endif
#ifndef BALL_COMMON_EXCEPTION_H
# include <BALL/COMMON/exception.h>
#endif
#ifndef BALL_CONCEPT_PERSISTENCEMANAGER_H
# include <BALL/CONCEPT/persistenceManager.h>
#endif
#include <string>
namespace BALL
{
/** CrystalInfo class.
\ingroup XRAY
*/
class BALL_EXPORT CrystalInfo
: public PersistentObject
{
public:
/** @name Constant Definitions
*/
//@{
/** Option Names
*/
struct BALL_EXPORT Option
{
/** The file name for the space group to symmetry operations mappings file
*/
static const char* SPACE_GROUP_FILE;
};
/** Default Names
*/
struct BALL_EXPORT Default
{
/** The default filename for the space group mappings file
*/
static const char* SPACE_GROUP_FILE;
};
//@}
/** @name Constructors and Destructor
*/
//@{
//
/** Default constructor
*/
CrystalInfo();
/** Detailed Constructor
*/
CrystalInfo(String group, Vector3 dim, Angle alpha, Angle beta, Angle gamma);
/** Copy Constructor
*/
CrystalInfo(const CrystalInfo& ci);
BALL_CREATE(CrystalInfo)
/** Default Constructor
*/
~CrystalInfo();
//@}
bool setSpaceGroup(const String& sg);
const String& getSpaceGroup() const;
void setCellDimensions(const Vector3& dim);
void setCellEdgeLengthA(const float& a);
const float& getCellEdgeLengthA() const;
void setCellEdgeLengthB(const float& b);
const float& getCellEdgeLengthB() const;
void setCellEdgeLengthC(const float& c);
const float& getCellEdgeLengthC() const;
void setCellAngles(const Angle& alpha, const Angle& beta, const Angle& gamma);
void setCellAngleAlpha(const Angle& alpha);
const Angle& getCellAngleAlpha() const;
void setCellAngleBeta(const Angle& beta);
const Angle& getCellAngleBeta() const;
void setCellAngleGamma(const Angle& gamma);
const Angle& getCellAngleGamma() const;
void setZScore(const int& zscore);
const int& getZScore() const;
Size getNumberOfSymOps() const ;
const Matrix4x4& getSymOp(Position p) const;
Size getNumberOfNCSSymOps() const;
/** Returns the p-th NCS
* @throw Exception::IndexOverflow if p >= getNumberOfNCSSymOps()
*/
const Matrix4x4& getNCS(Position p) const;
/** Returns a mutable reference to the p-th NCS
* @throw Exception::IndexOverflow if p >= getNumberOfNCSSymOps()
*/
Matrix4x4& getNCS(Position p);
/** Returns true is the p-th NCS is given
* @throw Exception::IndexOverflow if p >= getNumberOfNCSSymOps()
*/
bool isgivenNCS(Position p) const;
/** Insert an NCS
* @throw Exception::IndexOverflow if p >= getNumberOfNCSSymOps()
*/
bool insertNCS(Position p, Matrix4x4 ncsm, bool is_given = 0);
void pushbackNCS(Matrix4x4 ncsm, bool is_given = 0);
/** Erase an NCS
* @throw Exception::IndexOverflow if p >= getNumberOfNCSSymOps()
*/
bool eraseNCS(Position p);
const Matrix4x4& getCart2Frac() const;
const Matrix4x4& getFrac2Cart() const;
/** @name Storable Interface
*/
//@{
/** Persistent stream writing.
*/
//void write(PersistenceManager& pm) const;
void persistentWrite(PersistenceManager& pm, const char* name) const;
/** Persistent stream reading.
*/
//bool read(PersistenceManager& pm);
void persistentRead(PersistenceManager& pm);
//@}
protected:
void calculateMatrices_();
bool retrieveSymOps_(const String& sg);
String space_group_;
Vector3 cell_dimensions_;
Angle alpha_, beta_, gamma_;
int z_score_;
String filename_;
Matrix4x4 cart2frac_;
Matrix4x4 frac2cart_;
vector<Matrix4x4> ncs_symops_;
vector<bool> ncs_isgiven_;
vector<Matrix4x4> sg_symops_;
};
} // namespace BALL
#endif // BALL_XRAY_CRYSTALINFO_H
|