| addStructure(int aStep, unsigned int aNumAtoms, const float *aCoords, const unsigned int *aZ, const float *aUnitCell, bool aHasEnergy=false, float aEnergy=0.0F, bool aEnergyIsPerAtom=true) | cfp::CrystalFp | |
| addStructureBatch(int aStep, unsigned int aNumAtoms, const float *aCoords, const unsigned int *aZ, const float *aUnitCell, bool aHasEnergy=false, float aEnergy=0.0F, bool aEnergyIsPerAtom=true) | cfp::CrystalFp | |
| addStructureBatchFinish(void) | cfp::CrystalFp | |
| computeCutoffDistance(float aMargin=0.02F) const | cfp::CrystalFp | |
| computeDistanceMatrix(void) | cfp::CrystalFp | |
| computeFingerprints(void) | cfp::CrystalFp | |
| CrystalFp(unsigned int aVerboseLevel) | cfp::CrystalFp | |
| dump(void) const | cfp::CrystalFp | |
| energyThreshold(float aEnergyThreshold) | cfp::CrystalFp | |
| forceFpLength(unsigned int aDim) | cfp::CrystalFp | |
| getAtomZ(size_t aIdx) const | cfp::CrystalFp | |
| getCoords(size_t aIdx) const | cfp::CrystalFp | |
| getCutoffDistance(void) const | cfp::CrystalFp | |
| getDiffrBinSize(void) const | cfp::CrystalFp | |
| getDiffrPeakSize(void) const | cfp::CrystalFp | |
| getDistance(size_t aIdx1, size_t aIdx2) const | cfp::CrystalFp | |
| getDistanceMethod(void) const | cfp::CrystalFp | |
| getDistanceMethodsNames(void) const | cfp::CrystalFp | |
| getFingerprint(size_t aStructureIdx) const | cfp::CrystalFp | |
| getFingerprintMethod(void) const | cfp::CrystalFp | |
| getFingerprintMethodsNames(void) const | cfp::CrystalFp | |
| getFingerprintNumSections(void) const | cfp::CrystalFp | |
| getFingerprintSectionLen(void) const | cfp::CrystalFp | |
| getGroupingMethod(void) const | cfp::CrystalFp | |
| getGroupingMethodsNames(void) const | cfp::CrystalFp | |
| getGroups(void) const | cfp::CrystalFp | |
| getInteratomicDistances(unsigned int aIdx) const | cfp::CrystalFp | |
| getMaxDistance(void) const | cfp::CrystalFp | |
| getMaxGroupingDistance(void) const | cfp::CrystalFp | |
| getMinEnergy(void) const | cfp::CrystalFp | |
| getNatoms(size_t aIdx) const | cfp::CrystalFp | |
| getNgroups(void) const | cfp::CrystalFp | |
| getNsingle(void) const | cfp::CrystalFp | |
| getNumActiveStructures(void) const | cfp::CrystalFp | |
| getNumTotalStructures(void) const | cfp::CrystalFp | |
| getPerAtomEnergy(size_t aIdx) const | cfp::CrystalFp | |
| getTotalEnergy(size_t aIdx) const | cfp::CrystalFp | |
| getUnitCell(size_t aIdx) const | cfp::CrystalFp | |
| getWeights(size_t aIdx) const | cfp::CrystalFp | |
| groupingNeedsK(void) const | cfp::CrystalFp | |
| groupResults(void) | cfp::CrystalFp | |
| hasDistanceMatrix(void) const | cfp::CrystalFp | |
| hasEnergies(void) const | cfp::CrystalFp | |
| hasFingerprints(void) const | cfp::CrystalFp | |
| hasUnitCell(void) const | cfp::CrystalFp | |
| idxToStep(size_t aIdx) const | cfp::CrystalFp | |
| isDiffractionLike(void) const | cfp::CrystalFp | |
| loadCheckpoint(void) | cfp::CrystalFp | |
| noEnergyThreshold(void) | cfp::CrystalFp | |
| reduceDuplicatesToRepresentative(std::vector< unsigned int > &aNewIndexList) | cfp::CrystalFp | |
| resetAll(void) | cfp::CrystalFp | |
| serialize(std::ofstream &aStream) const | cfp::CrystalFp | |
| setCheckpointDir(const char *aDir) | cfp::CrystalFp | |
| setCutoffDistance(float aCutoff) | cfp::CrystalFp | |
| setDiffrBinSize(float aBinSize) | cfp::CrystalFp | |
| setDiffrPeakSize(float aPeakSize) | cfp::CrystalFp | |
| setDistanceMethod(unsigned int aMeasureType) | cfp::CrystalFp | |
| setFingerprintMethod(unsigned int aFingerprintType) | cfp::CrystalFp | |
| setGroupingMethod(unsigned int aGroupingMethod) | cfp::CrystalFp | |
| setK(unsigned int aK) | cfp::CrystalFp | |
| setMaxGroupingDistance(float aMaxDistance) | cfp::CrystalFp | |
| setNanoclusterStructureType(void) | cfp::CrystalFp | |
| unserialize(std::ifstream &aStream, bool aAppend=false, int aStepOffset=10000) | cfp::CrystalFp | |
| ~CrystalFp() | cfp::CrystalFp | |
1.8.2
