4 #ifndef BALL_XRAY_CRYSTALINFO_H
5 #define BALL_XRAY_CRYSTALINFO_H
7 #ifndef BALL_CONCEPT_PERSISTENTOBJECT_H
11 #ifndef BALL_STRUCTURE_GEOMETRICTRANSFORMATIONS_H
15 #ifndef BALL_DATATYPE_STRING_H
19 #ifndef BALL_DATATYPE_OPTIONS_H
23 #ifndef BALL_COMMON_EXCEPTION_H
27 #ifndef BALL_CONCEPT_PERSISTENCEMANAGER_H
#define BALL_CREATE(name)
BALL_EXTERN_VARIABLE const double c
bool isgivenNCS(Position p) const
CrystalInfo(String group, Vector3 dim, Angle alpha, Angle beta, Angle gamma)
const float & getCellEdgeLengthB() const
void setCellAngleGamma(const Angle &gamma)
const Angle & getCellAngleAlpha() const
bool insertNCS(Position p, Matrix4x4 ncsm, bool is_given=0)
const Matrix4x4 & getSymOp(Position p) const
void persistentRead(PersistenceManager &pm)
void calculateMatrices_()
void setCellAngles(const Angle &alpha, const Angle &beta, const Angle &gamma)
void setCellEdgeLengthC(const float &c)
Matrix4x4 & getNCS(Position p)
void setZScore(const int &zscore)
void setCellAngleAlpha(const Angle &alpha)
const Matrix4x4 & getNCS(Position p) const
void setCellDimensions(const Vector3 &dim)
void setCellAngleBeta(const Angle &beta)
Size getNumberOfNCSSymOps() const
const float & getCellEdgeLengthC() const
vector< Matrix4x4 > ncs_symops_
const int & getZScore() const
bool setSpaceGroup(const String &sg)
const String & getSpaceGroup() const
bool eraseNCS(Position p)
Size getNumberOfSymOps() const
const Matrix4x4 & getFrac2Cart() const
CrystalInfo(const CrystalInfo &ci)
void pushbackNCS(Matrix4x4 ncsm, bool is_given=0)
const Angle & getCellAngleBeta() const
vector< Matrix4x4 > sg_symops_
vector< bool > ncs_isgiven_
const Angle & getCellAngleGamma() const
void setCellEdgeLengthA(const float &a)
const Matrix4x4 & getCart2Frac() const
bool retrieveSymOps_(const String &sg)
const float & getCellEdgeLengthA() const
void persistentWrite(PersistenceManager &pm, const char *name) const
void setCellEdgeLengthB(const float &b)
static const string SPACE_GROUP_FILE
static const string SPACE_GROUP_FILE