BALL
1.4.1
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#include <BALL/XRAY/crystalInfo.h>
CrystalInfo class.
Definition at line 36 of file crystalInfo.h.
Default constructor
Detailed Constructor
BALL::CrystalInfo::CrystalInfo | ( | const CrystalInfo & | ci | ) |
Copy Constructor
Default Constructor
void BALL::CrystalInfo::calculateMatrices_ | ( | ) | [protected] |
Erase an NCS
Exception::IndexOverflow | if p >= getNumberOfNCSSymOps() |
const Matrix4x4& BALL::CrystalInfo::getCart2Frac | ( | ) | const |
const Angle& BALL::CrystalInfo::getCellAngleAlpha | ( | ) | const |
const Angle& BALL::CrystalInfo::getCellAngleBeta | ( | ) | const |
const Angle& BALL::CrystalInfo::getCellAngleGamma | ( | ) | const |
const float& BALL::CrystalInfo::getCellEdgeLengthA | ( | ) | const |
const float& BALL::CrystalInfo::getCellEdgeLengthB | ( | ) | const |
const float& BALL::CrystalInfo::getCellEdgeLengthC | ( | ) | const |
const Matrix4x4& BALL::CrystalInfo::getFrac2Cart | ( | ) | const |
const Matrix4x4& BALL::CrystalInfo::getNCS | ( | Position | p | ) | const |
Returns the p-th NCS
Exception::IndexOverflow | if p >= getNumberOfNCSSymOps() |
Returns a mutable reference to the p-th NCS
Exception::IndexOverflow | if p >= getNumberOfNCSSymOps() |
Size BALL::CrystalInfo::getNumberOfNCSSymOps | ( | ) | const |
Size BALL::CrystalInfo::getNumberOfSymOps | ( | ) | const |
const String& BALL::CrystalInfo::getSpaceGroup | ( | ) | const |
const Matrix4x4& BALL::CrystalInfo::getSymOp | ( | Position | p | ) | const |
const int& BALL::CrystalInfo::getZScore | ( | ) | const |
bool BALL::CrystalInfo::insertNCS | ( | Position | p, |
Matrix4x4 | ncsm, | ||
bool | is_given = 0 |
||
) |
Insert an NCS
Exception::IndexOverflow | if p >= getNumberOfNCSSymOps() |
bool BALL::CrystalInfo::isgivenNCS | ( | Position | p | ) | const |
Returns true is the p-th NCS is given
Exception::IndexOverflow | if p >= getNumberOfNCSSymOps() |
void BALL::CrystalInfo::persistentRead | ( | PersistenceManager & | pm | ) | [virtual] |
Persistent stream reading.
Reimplemented from BALL::PersistentObject.
void BALL::CrystalInfo::persistentWrite | ( | PersistenceManager & | pm, |
const char * | name | ||
) | const [virtual] |
Persistent stream writing.
Reimplemented from BALL::PersistentObject.
void BALL::CrystalInfo::pushbackNCS | ( | Matrix4x4 | ncsm, |
bool | is_given = 0 |
||
) |
bool BALL::CrystalInfo::retrieveSymOps_ | ( | const String & | sg | ) | [protected] |
void BALL::CrystalInfo::setCellAngleAlpha | ( | const Angle & | alpha | ) |
void BALL::CrystalInfo::setCellAngleBeta | ( | const Angle & | beta | ) |
void BALL::CrystalInfo::setCellAngleGamma | ( | const Angle & | gamma | ) |
void BALL::CrystalInfo::setCellAngles | ( | const Angle & | alpha, |
const Angle & | beta, | ||
const Angle & | gamma | ||
) |
void BALL::CrystalInfo::setCellDimensions | ( | const Vector3 & | dim | ) |
void BALL::CrystalInfo::setCellEdgeLengthA | ( | const float & | a | ) |
void BALL::CrystalInfo::setCellEdgeLengthB | ( | const float & | b | ) |
void BALL::CrystalInfo::setCellEdgeLengthC | ( | const float & | c | ) |
bool BALL::CrystalInfo::setSpaceGroup | ( | const String & | sg | ) |
void BALL::CrystalInfo::setZScore | ( | const int & | zscore | ) |
Angle BALL::CrystalInfo::alpha_ [protected] |
Definition at line 174 of file crystalInfo.h.
Angle BALL::CrystalInfo::beta_ [protected] |
Definition at line 174 of file crystalInfo.h.
Matrix4x4 BALL::CrystalInfo::cart2frac_ [protected] |
Definition at line 178 of file crystalInfo.h.
Vector3 BALL::CrystalInfo::cell_dimensions_ [protected] |
Definition at line 173 of file crystalInfo.h.
String BALL::CrystalInfo::filename_ [protected] |
Definition at line 176 of file crystalInfo.h.
Matrix4x4 BALL::CrystalInfo::frac2cart_ [protected] |
Definition at line 179 of file crystalInfo.h.
Angle BALL::CrystalInfo::gamma_ [protected] |
Definition at line 174 of file crystalInfo.h.
vector<bool> BALL::CrystalInfo::ncs_isgiven_ [protected] |
Definition at line 182 of file crystalInfo.h.
vector<Matrix4x4> BALL::CrystalInfo::ncs_symops_ [protected] |
Definition at line 181 of file crystalInfo.h.
vector<Matrix4x4> BALL::CrystalInfo::sg_symops_ [protected] |
Definition at line 183 of file crystalInfo.h.
String BALL::CrystalInfo::space_group_ [protected] |
Definition at line 172 of file crystalInfo.h.
int BALL::CrystalInfo::z_score_ [protected] |
Definition at line 175 of file crystalInfo.h.