| ACHAR enum value | Calculation | [private] |
| affOutput(const unsigned int step=0) | Calculation | |
| affUpdateFreq | Calculation | [private] |
| atdensFile | Calculation | [private] |
| atoms | Calculation | [private] |
| backupAFF | Calculation | [private] |
| backupBrabo | Calculation | [private] |
| backupCRD | Calculation | [private] |
| backupFrequency | Calculation | [private] |
| backupOutputs() | Calculation | [private] |
| backupRelax | Calculation | [private] |
| backupStock | Calculation | [private] |
| basissetList | Calculation | [private] |
| BRABO enum value | Calculation | [private] |
| braboInput | Calculation | [private] |
| braboOutput(const unsigned int step=0) | Calculation | |
| BUUR enum value | Calculation | [private] |
| calcContinuable | Calculation | [private] |
| calcDir | Calculation | [private] |
| calcError | Calculation | [private] |
| calcMaxCycle | Calculation | [private] |
| calcModified | Calculation | [private] |
| calcName | Calculation | [private] |
| calcPaused | Calculation | [private] |
| calcProcess | Calculation | [private] |
| calcRunning | Calculation | [private] |
| calcSuccess | Calculation | [private] |
| Calculation(AtomSet *atomset, QWidget *parent=0, const char *name=0) | Calculation | |
| CalculationStep enum name | Calculation | [private] |
| calculationSteps | Calculation | [private] |
| calculationType | Calculation | [private] |
| calcXF | Calculation | [private] |
| checkBasissets() | Calculation | [private] |
| checkExecutables() | Calculation | [private] |
| clean() | Calculation | |
| CloseNuclei enum value | Calculation | |
| CNVRTAFF enum value | Calculation | [private] |
| copyAtdens | Calculation | [private] |
| copyFile(const QString source, const QString destination) | Calculation | [private] |
| copyStartVector() | Calculation | [private] |
| crystalType | Calculation | [private] |
| currentCycle | Calculation | [private] |
| DISTOR enum value | Calculation | [private] |
| doBasissetCheck | Calculation | [private] |
| doNextStep() | Calculation | [private] |
| Errors enum name | Calculation | |
| finishBrabo() | Calculation | [private, slot] |
| finishCnvrtAFF() | Calculation | [private, slot] |
| finished(unsigned int error) | Calculation | [signal] |
| finishMAFF() | Calculation | [private, slot] |
| finishRelax() | Calculation | [private, slot] |
| finishStock() | Calculation | [private, slot] |
| FORKON enum value | Calculation | [private] |
| getAvailableOutputs(std::vector< unsigned int > &cycles, std::vector< bool > &brabo, std::vector< bool > &stock, std::vector< bool > &relax, std::vector< bool > &aff) | Calculation | |
| getRefinementParameters(bool &largestCart, bool &magnCart, bool &largestInt, bool &magnInt, bool &largestShift) | Calculation | |
| isPaused() const | Calculation | |
| isRunning() const | Calculation | |
| loadCML(const QDomElement *root) | Calculation | |
| loadFromPunch(const QString code, const unsigned int numValues, const unsigned int fieldSize, const unsigned int fieldsPerLine) | Calculation | [private] |
| MAFF enum value | Calculation | [private] |
| maffInput | Calculation | [private] |
| makeDirCurrent(const QString dir, const QString title) | Calculation | [private] |
| ManualStop enum value | Calculation | |
| MaxCyclesExceeded enum value | Calculation | |
| modified() | Calculation | [signal] |
| NEW_CYCLE enum value | Calculation | [private] |
| newCycle(unsigned int) | Calculation | [signal] |
| newIteration(unsigned int, double) | Calculation | [signal] |
| NoConvergence enum value | Calculation | |
| NoError enum value | Calculation | |
| output(const QString extension, const unsigned int step=0) | Calculation | [private] |
| parentWidget | Calculation | [private] |
| pause() | Calculation | |
| readStdOutAll() | Calculation | [private, slot] |
| readStdOutBrabo() | Calculation | [private, slot] |
| RELAX enum value | Calculation | [private] |
| relaxInput | Calculation | [private] |
| relaxOutput(const unsigned int step=0) | Calculation | |
| runBrabo() | Calculation | [private] |
| runCleanup() | Calculation | [private] |
| runCnvrtAFF() | Calculation | [private] |
| runMAFF() | Calculation | [private] |
| runRelax() | Calculation | [private] |
| runStock() | Calculation | [private] |
| runUpdate() | Calculation | [private] |
| saveCML(QDomElement *root) | Calculation | |
| scaleFactor(const unsigned int step) | Calculation | [private] |
| scaleFactors | Calculation | [private] |
| scaleSteps | Calculation | [private] |
| setBackup(const unsigned int freq, const bool brabo=false, const bool stock=false, const bool relax=false, const bool aff=false, const bool crd=false) | Calculation | |
| setBraboInput(const QStringList stdInput, const QStringList basissets, const QString startVector, const bool preferStartVector, const unsigned int startVectorSize1, const unsigned int startVectorSize2) | Calculation | |
| setCalculationType(const unsigned int type, const unsigned int buur) | Calculation | |
| setContinuable(const bool status) | Calculation | |
| setModified(const bool status=true) | Calculation | |
| setParameters(const QString name, const QString dir, const bool format) | Calculation | |
| setRelaxInput(const QStringList aff, const QStringList maff, const unsigned int updateFreq, const unsigned int maxSteps, const std::vector< unsigned int > &steps, const std::vector< double > &factors) | Calculation | |
| setStockInput(const QStringList stin, const QString atdens=QString::null) | Calculation | |
| start() | Calculation | |
| startVectorFile | Calculation | [private] |
| STOCK enum value | Calculation | [private] |
| stockInput | Calculation | [private] |
| stockOutput(const unsigned int step=0) | Calculation | |
| stop() | Calculation | |
| stopRequested | Calculation | [private] |
| UndefinedError enum value | Calculation | |
| UPDATE enum value | Calculation | [private] |
| updateBraboInput | Calculation | [private] |
| updated() | Calculation | [signal] |
| updateRelaxInput | Calculation | [private] |
| updateStockInput | Calculation | [private] |
| writeInput() | Calculation | |
| ~Calculation() | Calculation | |
