, including all inherited members.
| abortPreoptimization() const | GlobalSearch::Structure | [inline, virtual, slot] |
| addAtomRandomly(uint atomicNumber, double minIAD=0.0, double maxIAD=0.0, int maxAttempts=1000, Avogadro::Atom **atom=0) | GlobalSearch::Structure | [virtual] |
| addFailure() | GlobalSearch::Structure | [inline, slot] |
| compareIADDistributions(const std::vector< double > &d, const std::vector< double > &f1, const std::vector< double > &f2, double decay, double smear, double *error) | GlobalSearch::Structure | [static, slot] |
| compareIADDistributions(const QList< double > &d, const QList< double > &f1, const QList< double > &f2, double decay, double smear, double *error) | GlobalSearch::Structure | [static, slot] |
| compareIADDistributions(const QList< QVariant > &d, const QList< QVariant > &f1, const QList< QVariant > &f2, double decay, double smear, double *error) | GlobalSearch::Structure | [static, slot] |
| copyStructure(const Structure &other) | GlobalSearch::Structure | [virtual] |
| deleteFromHistory(unsigned int index) | GlobalSearch::Structure | [virtual, slot] |
| Duplicate enum value | GlobalSearch::Structure | |
| emitPreoptimizationFinished() | GlobalSearch::Structure | [inline, slot] |
| emitPreoptimizationStarted() | GlobalSearch::Structure | [inline, slot] |
| Empty enum value | GlobalSearch::Structure | |
| enableAutoHistogramGeneration(bool) | GlobalSearch::Structure | [virtual, slot] |
| Error enum value | GlobalSearch::Structure | |
| generateDefaultHistogram() | GlobalSearch::Structure | [virtual, slot] |
| generateIADHistogram(QList< double > *distance, QList< double > *frequency, double min=0.0, double max=10.0, double step=0.01, Avogadro::Atom *atom=0) const | GlobalSearch::Structure | [virtual] |
| generateIADHistogram(QList< QVariant > *distance, QList< QVariant > *frequency, double min=0.0, double max=10.0, double step=0.01, Avogadro::Atom *atom=0) const | GlobalSearch::Structure | [virtual] |
| getCurrentOptStep() | GlobalSearch::Structure | [inline] |
| getDefaultHistogram(QList< double > *dist, QList< double > *freq) const | GlobalSearch::Structure | [virtual] |
| getDefaultHistogram(QList< QVariant > *dist, QList< QVariant > *freq) const | GlobalSearch::Structure | [virtual] |
| getDuplicateString() const | GlobalSearch::Structure | [inline] |
| getEnergy() const | GlobalSearch::Structure | [inline] |
| getEnthalpy() const | GlobalSearch::Structure | [inline] |
| getFailCount() | GlobalSearch::Structure | [inline] |
| getFingerprint() const | GlobalSearch::Structure | [virtual] |
| getGeneration() const | GlobalSearch::Structure | [inline] |
| getIDNumber() const | GlobalSearch::Structure | [inline] |
| getIDString() const | GlobalSearch::Structure | [inline] |
| getIndex() const | GlobalSearch::Structure | [inline] |
| getJobID() const | GlobalSearch::Structure | [inline] |
| getNearestNeighborDistance(const double x, const double y, const double z, double &shortest) const | GlobalSearch::Structure | [virtual] |
| getNearestNeighborDistance(const Avogadro::Atom *atom, double &shortest) const | GlobalSearch::Structure | [virtual] |
| getNearestNeighborDistances(QList< double > *list) const | GlobalSearch::Structure | [virtual] |
| getNeighbors(const double x, const double y, const double z, const double cutoff, QList< double > *distances=0) const | GlobalSearch::Structure | |
| getNeighbors(const Avogadro::Atom *atom, const double cutoff, QList< double > *distances=0) const | GlobalSearch::Structure | |
| getNumberOfAtomsAlpha() const | GlobalSearch::Structure | |
| getOptElapsed() const | GlobalSearch::Structure | |
| getOptimizerLookupTable() | GlobalSearch::Structure | [inline] |
| getOptTimerEnd() const | GlobalSearch::Structure | [inline] |
| getOptTimerStart() const | GlobalSearch::Structure | [inline] |
| getParents() const | GlobalSearch::Structure | [inline] |
| getPreOptProgress() const | GlobalSearch::Structure | [inline, virtual] |
| getPV() const | GlobalSearch::Structure | [inline] |
| getRank() const | GlobalSearch::Structure | [inline] |
| getRempath() const | GlobalSearch::Structure | [inline] |
| getResultsEntry() const | GlobalSearch::Structure | [virtual] |
| getResultsHeader() const | GlobalSearch::Structure | [inline, virtual] |
| getShortestInteratomicDistance(double &shortest) const | GlobalSearch::Structure | [virtual] |
| getStatus() const | GlobalSearch::Structure | [inline] |
| getSymbols() const | GlobalSearch::Structure | |
| hasBestOffspring() const | GlobalSearch::Structure | [inline] |
| hasChangedSinceDupChecked() | GlobalSearch::Structure | [inline] |
| hasEnthalpy() const | GlobalSearch::Structure | [inline] |
| InProcess enum value | GlobalSearch::Structure | |
| isHistogramGenerationPending() const | GlobalSearch::Structure | [inline, virtual] |
| isPreoptimizing() const | GlobalSearch::Structure | [inline, virtual] |
| Killed enum value | GlobalSearch::Structure | |
| load(QTextStream &in) | GlobalSearch::Structure | [virtual, slot] |
| needsPreoptimization() const | GlobalSearch::Structure | [inline, virtual] |
| operator=(const Structure &other) | GlobalSearch::Structure | |
| operator=(const Avogadro::Molecule &other) | GlobalSearch::Structure | |
| Optimized enum value | GlobalSearch::Structure | |
| preoptimizationFinished() (defined in GlobalSearch::Structure) | GlobalSearch::Structure | [signal] |
| preoptimizationStarted() (defined in GlobalSearch::Structure) | GlobalSearch::Structure | [signal] |
| Preoptimizing enum value | GlobalSearch::Structure | |
| rankByEnthalpy(const QList< Structure * > &structures) | GlobalSearch::Structure | [static] |
| readSettings(const QString &filename) | GlobalSearch::Structure | [inline, virtual, slot] |
| readStructureSettings(const QString &filename) | GlobalSearch::Structure | [protected, slot] |
| Removed enum value | GlobalSearch::Structure | |
| requestHistogramGeneration() | GlobalSearch::Structure | [virtual, slot] |
| resetEnergy() | GlobalSearch::Structure | [inline, slot] |
| resetEnthalpy() | GlobalSearch::Structure | [inline, slot] |
| resetFailCount() | GlobalSearch::Structure | [inline, slot] |
| resetOptimizerLookupTable() | GlobalSearch::Structure | [inline] |
| Restart enum value | GlobalSearch::Structure | |
| retrieveHistoryEntry(unsigned int index, QList< unsigned int > *atomicNums, QList< Eigen::Vector3d > *coords, double *energy, double *enthalpy, Eigen::Matrix3d *cell) | GlobalSearch::Structure | [virtual, slot] |
| setChangedSinceDupChecked(bool b) | GlobalSearch::Structure | [inline, slot] |
| setCurrentOptStep(uint i) | GlobalSearch::Structure | [inline, slot] |
| setDuplicateString(const QString &s) | GlobalSearch::Structure | [inline, slot] |
| setEnthalpy(double enthalpy) | GlobalSearch::Structure | [inline, slot] |
| setFailCount(uint count) | GlobalSearch::Structure | [inline, slot] |
| setGeneration(uint gen) | GlobalSearch::Structure | [inline, slot] |
| setHasBestOffspring(bool b=true) | GlobalSearch::Structure | [inline, slot] |
| setIDNumber(uint id) | GlobalSearch::Structure | [inline, slot] |
| setIndex(int index) | GlobalSearch::Structure | [inline, slot] |
| setJobID(uint id) | GlobalSearch::Structure | [inline, slot] |
| setNeedsPreoptimization(bool b) | GlobalSearch::Structure | [inline, virtual, slot] |
| setOBEnergy(const QString &ff=QString("UFF")) | GlobalSearch::Structure | [slot] |
| setOptTimerEnd(const QDateTime &d) | GlobalSearch::Structure | [inline, slot] |
| setOptTimerStart(const QDateTime &d) | GlobalSearch::Structure | [inline, slot] |
| setParents(const QString &p) | GlobalSearch::Structure | [inline, slot] |
| setPV(double pv) | GlobalSearch::Structure | [inline, slot] |
| setRank(uint rank) | GlobalSearch::Structure | [inline, slot] |
| setRempath(const QString &p) | GlobalSearch::Structure | [inline, slot] |
| setStatus(State status) | GlobalSearch::Structure | [inline, slot] |
| setupConnections() | GlobalSearch::Structure | [virtual, slot] |
| sizeOfHistory() | GlobalSearch::Structure | [inline, virtual, slot] |
| sortAndRankByEnthalpy(QList< Structure * > *structures) | GlobalSearch::Structure | [static] |
| sortByEnthalpy(QList< Structure * > *structures) | GlobalSearch::Structure | [static] |
| startOptTimer() | GlobalSearch::Structure | [inline, slot] |
| State enum name | GlobalSearch::Structure | |
| StepOptimized enum value | GlobalSearch::Structure | |
| stopOptTimer() | GlobalSearch::Structure | [inline, slot] |
| Structure(QObject *parent=0) | GlobalSearch::Structure | |
| Structure(const Structure &other) | GlobalSearch::Structure | |
| Structure(const Avogadro::Molecule &other) | GlobalSearch::Structure | |
| structureChanged() | GlobalSearch::Structure | [virtual, slot] |
| Submitted enum value | GlobalSearch::Structure | |
| updateAndAddToHistory(const QList< unsigned int > &atomicNums, const QList< Eigen::Vector3d > &coords, const double energy=0, const double enthalpy=0, const Eigen::Matrix3d &cell=Eigen::Matrix3d::Zero()) | GlobalSearch::Structure | [virtual, slot] |
| updateAndSkipHistory(const QList< unsigned int > &atomicNums, const QList< Eigen::Vector3d > &coords, const double energy=0, const double enthalpy=0, const Eigen::Matrix3d &cell=Eigen::Matrix3d::Zero()) | GlobalSearch::Structure | [virtual, slot] |
| Updating enum value | GlobalSearch::Structure | |
| WaitingForOptimization enum value | GlobalSearch::Structure | |
| writeSettings(const QString &filename) | GlobalSearch::Structure | [inline, virtual, slot] |
| writeStructureSettings(const QString &filename) | GlobalSearch::Structure | [protected, slot] |
| ~Structure() | GlobalSearch::Structure | [virtual] |
1.6.3
