nnp::Dataset Member List

This is the complete list of members for nnp::Dataset, including all inherited members.

addEnergyOffset(Structure &structure, bool ref=true)	nnp::Mode
calculateAtomicNeuralNetworks(Structure &structure, bool const derivatives, std::string id="")	nnp::Mode
calculateBufferSize(Structure const &structure) const	nnp::Dataset
calculateCharge(Structure &structure) const	nnp::Mode
calculateEnergy(Structure &structure) const	nnp::Mode
calculateForces(Structure &structure) const	nnp::Mode
calculateSymmetryFunctionGroups(Structure &structure, bool const derivatives)	nnp::Mode
calculateSymmetryFunctions(Structure &structure, bool const derivatives)	nnp::Mode
chargeEquilibration(Structure &structure, bool const derivativesElec)	nnp::Mode
checkExtrapolationWarnings	nnp::Mode	protected
collectError(std::string const &property, std::map< std::string, double > &error, std::size_t &count) const	nnp::Dataset
collectSymmetryFunctionStatistics()	nnp::Dataset
combineFiles(std::string filePrefix) const	nnp::Dataset
comm	nnp::Dataset	protected
convCharge	nnp::Mode	protected
convEnergy	nnp::Mode	protected
convertToNormalizedUnits(Structure &structure) const	nnp::Mode
convertToPhysicalUnits(Structure &structure) const	nnp::Mode
convLength	nnp::Mode	protected
cutoffAlpha	nnp::Mode	protected
cutoffs	nnp::Mode	protected
cutoffType	nnp::Mode	protected
Dataset()	nnp::Dataset
distributeStructures(bool randomize, bool excludeRank0=false, std::string const &fileName="input.data")	nnp::Dataset
elementMap	nnp::Mode
elements	nnp::Mode	protected
erfcBuf	nnp::Mode	protected
evaluateNNP(Structure &structure, bool useForces=true, bool useDEdG=true)	nnp::Mode
ewaldSetup	nnp::Mode	protected
fourPiEps	nnp::Mode	protected
getConvCharge() const	nnp::Mode	inline
getConvEnergy() const	nnp::Mode	inline
getConvLength() const	nnp::Mode	inline
getEnergyOffset(Structure const &structure) const	nnp::Mode
getEnergyWithOffset(Structure const &structure, bool ref=true) const	nnp::Mode
getMaxCutoffRadius() const	nnp::Mode	inline
getMeanEnergy() const	nnp::Mode	inline
getNnpType() const	nnp::Mode	inline
getNumElements() const	nnp::Mode	inline
getNumExtrapolationWarnings() const	nnp::Mode
getNumStructures(std::ifstream &dataFile)	nnp::Dataset
getNumSymmetryFunctions() const	nnp::Mode
initialize()	nnp::Mode
loadSettingsFile(std::string const &fileName="input.nn")	nnp::Mode
log	nnp::Mode
logEwaldCutoffs()	nnp::Mode
maxCutoffRadius	nnp::Mode	protected
meanEnergy	nnp::Mode	protected
minCutoffRadius	nnp::Mode	protected
minNeighbors	nnp::Mode	protected
Mode()	nnp::Mode
myName	nnp::Dataset	protected
myRank	nnp::Dataset	protected
nnk	nnp::Mode	protected
NNPType enum name	nnp::Mode
nnpType	nnp::Mode	protected
nns	nnp::Mode	protected
normalize	nnp::Mode	protected
normalized(std::string const &property, double value) const	nnp::Mode
normalizedEnergy(Structure const &structure, bool ref=true) const	nnp::Mode
numElements	nnp::Mode	protected
numProcs	nnp::Dataset	protected
numStructures	nnp::Dataset	protected
physical(std::string const &property, double value) const	nnp::Mode
physicalEnergy(Structure const &structure, bool ref=true) const	nnp::Mode
prepareNumericForces(Structure &original, double delta)	nnp::Dataset
pruneSymmetryFunctionsRange(double threshold)	nnp::Mode
pruneSymmetryFunctionsSensitivity(double threshold, std::vector< std::vector< double > > sensitivity)	nnp::Mode
readNeuralNetworkWeights(std::string const &id, std::string const &fileName)	nnp::Mode	protected
recvStructure(Structure *structure, int src)	nnp::Dataset
removeEnergyOffset(Structure &structure, bool ref=true)	nnp::Mode
resetExtrapolationWarnings()	nnp::Mode
rng	nnp::Dataset	protected
rngGlobal	nnp::Dataset	protected
scalingType	nnp::Mode	protected
screeningFunction	nnp::Mode	protected
sendStructure(Structure const &structure, int dest) const	nnp::Dataset
settings	nnp::Mode	protected
settingsGetValue(std::string const &keyword) const	nnp::Mode
settingsKeywordExists(std::string const &keyword) const	nnp::Mode
setupCutoff()	nnp::Mode
setupCutoffMatrix()	nnp::Mode
setupElectrostatics(bool initialHardness=false, std::string directoryPrefix="", std::string fileNameFormat="hardness.%03zu.data")	nnp::Mode	virtual
setupElementMap()	nnp::Mode	virtual
setupElements()	nnp::Mode	virtual
setupGeneric(std::string const &nnpDir="", bool skipNormalize=false, bool initialHardness=false)	nnp::Mode
setupMPI()	nnp::Dataset
setupMPI(MPI_Comm *communicator)	nnp::Dataset
setupNeuralNetwork()	nnp::Mode	virtual
setupNeuralNetworkWeights(std::map< std::string, std::string > fileNameFormats=std::map< std::string, std::string >())	nnp::Mode	virtual
setupNeuralNetworkWeights(std::string directoryPrefix, std::map< std::string, std::string > fileNameFormats=std::map< std::string, std::string >())	nnp::Mode	virtual
setupNormalization(bool standalone=true)	nnp::Mode
setupRandomNumberGenerator()	nnp::Dataset
setupSymmetryFunctionCache(bool verbose=false)	nnp::Mode	virtual
setupSymmetryFunctionGroups()	nnp::Mode	virtual
setupSymmetryFunctionMemory(bool verbose=false)	nnp::Mode
setupSymmetryFunctions()	nnp::Mode	virtual
setupSymmetryFunctionScaling(std::string const &fileName="scaling.data")	nnp::Mode	virtual
setupSymmetryFunctionScalingNone()	nnp::Mode
setupSymmetryFunctionStatistics(bool collectStatistics, bool collectExtrapolationWarnings, bool writeExtrapolationWarnings, bool stopOnExtrapolationWarnings)	nnp::Mode
sortNeighborLists()	nnp::Dataset
structures	nnp::Dataset
toNormalizedUnits()	nnp::Dataset
toPhysicalUnits()	nnp::Dataset
useNormalization() const	nnp::Mode	inline
writeAtomicEnvironmentFile(std::vector< std::vector< std::size_t > > neighCutoff, bool derivatives, std::string const &fileNamePrefix="atomic-env")	nnp::Dataset
writeNeighborHistogram(std::string const &fileNameHisto="neighbors.histo", std::string const &fileNameStructure="neighbors.out")	nnp::Dataset
writeNeighborLists(std::string const &fileName="neighbor-list.data")	nnp::Dataset
writePrunedSettingsFile(std::vector< std::size_t > prune, std::string fileName="output.nn") const	nnp::Mode
writeSettingsFile(std::ofstream *const &file) const	nnp::Mode
writeSymmetryFunctionFile(std::string fileName="function.data")	nnp::Dataset
writeSymmetryFunctionHistograms(std::size_t numBins, std::string fileNameFormat="sf.%03zu.%04zu.histo")	nnp::Dataset
writeSymmetryFunctionScaling(std::string const &fileName="scaling.data")	nnp::Dataset
~Dataset()	nnp::Dataset