nnp::Structure Member List

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

A	nnp::Structure
addAtom(Atom const &atom, std::string const &element)	nnp::Structure
applyMinimumImageConvention(Vec3D const &dr)	nnp::Structure
atoms	nnp::Structure
box	nnp::Structure
calculateDAdrQ(EwaldSetup &ewaldSetup, Eigen::MatrixXd gammaSqrt2, double const fourPiEps, ErfcBuf &erfcBuf)	nnp::Structure
calculateDQdChi(std::vector< Eigen::VectorXd > &dQdChi)	nnp::Structure
calculateDQdJ(std::vector< Eigen::VectorXd > &dQdJ)	nnp::Structure
calculateDQdr(std::vector< size_t > const &atomsIndices, std::vector< size_t > const &compIndices, double const maxCutoffRadius, std::vector< Element > const &elements)	nnp::Structure
calculateElectrostaticEnergy(EwaldSetup &ewaldSetup, Eigen::VectorXd hardness, Eigen::MatrixXd gammaSqrt2, Eigen::VectorXd sigmaSqrtPi, ScreeningFunction const &fs, double const fourPiEps, ErfcBuf &erfcBuf)	nnp::Structure
calculateElectrostaticEnergyDerivatives(Eigen::VectorXd hardness, Eigen::MatrixXd gammaSqrt2, Eigen::VectorXd sigmaSqrtPi, ScreeningFunction const &fs, double const fourPiEps)	nnp::Structure
calculateForceLambdaElec() const	nnp::Structure
calculateForceLambdaTotal() const	nnp::Structure
calculateInverseBox()	nnp::Structure
calculateMaxCutoffRadiusOverall(EwaldSetup &ewaldSetup, double rcutScreen, double maxCutoffRadius)	nnp::Structure
calculateNeighborList(double cutoffRadius, bool sortByDistance=false)	nnp::Structure
calculateNeighborList(double cutoffRadius, std::vector< std::vector< double > > &cutoffs)	nnp::Structure
calculatePbcCopies(double cutoffRadius, int(&pbc)[3])	nnp::Structure
calculateScreeningEnergy(Eigen::MatrixXd gammaSqrt2, Eigen::VectorXd sigmaSqrtPi, ScreeningFunction const &fs, double const fourPiEps)	nnp::Structure
calculateVolume()	nnp::Structure
canMinimumImageConventionBeApplied(double cutoffRadius)	nnp::Structure
charge	nnp::Structure
chargeRef	nnp::Structure
clearElectrostatics(bool clearDQdr=false)	nnp::Structure
clearNeighborList()	nnp::Structure
comment	nnp::Structure
elementMap	nnp::Structure
energy	nnp::Structure
energyElec	nnp::Structure
energyRef	nnp::Structure
energyShort	nnp::Structure
freeAtoms(bool all, double const maxCutoffRadius=0.0)	nnp::Structure
getChargesLines() const	nnp::Structure
getEnergyLine() const	nnp::Structure
getForcesLines() const	nnp::Structure
getMaxNumNeighbors() const	nnp::Structure
hasAMatrix	nnp::Structure
hasCharges	nnp::Structure
hasNeighborList	nnp::Structure
hasSymmetryFunctionDerivatives	nnp::Structure
hasSymmetryFunctions	nnp::Structure
index	nnp::Structure
info() const	nnp::Structure
invbox	nnp::Structure
isPeriodic	nnp::Structure
isTriclinic	nnp::Structure
lambda	nnp::Structure
maxCutoffRadiusOverall	nnp::Structure
NeighborListIsSorted	nnp::Structure
numAtoms	nnp::Structure
numAtomsPerElement	nnp::Structure
numElements	nnp::Structure
numElementsPresent	nnp::Structure
pbc	nnp::Structure
readFromFile(std::string const fileName="input.data")	nnp::Structure
readFromFile(std::ifstream &file)	nnp::Structure
readFromLines(std::vector< std::string > const &lines)	nnp::Structure
remap()	nnp::Structure
remap(Atom &atom)	nnp::Structure
reset()	nnp::Structure
sampleType	nnp::Structure
SampleType enum name	nnp::Structure
setElementMap(ElementMap const &elementMap)	nnp::Structure
setupNeighborCutoffMap(std::vector< std::vector< double > > cutoffs)	nnp::Structure
sortNeighborList()	nnp::Structure
ST_TEST enum value	nnp::Structure
ST_TRAINING enum value	nnp::Structure
ST_UNKNOWN enum value	nnp::Structure
ST_VALIDATION enum value	nnp::Structure
Structure()	nnp::Structure
toNormalizedUnits(double meanEnergy, double convEnergy, double convLength, double convCharge)	nnp::Structure
toPhysicalUnits(double meanEnergy, double convEnergy, double convLength, double convCharge)	nnp::Structure
updateError(std::string const &property, std::map< std::string, double > &error, std::size_t &count) const	nnp::Structure
volume	nnp::Structure
writeToFile(std::string const fileName="output.data", bool const ref=true, bool const append=false) const	nnp::Structure
writeToFile(std::ofstream *const &file, bool const ref=true) const	nnp::Structure
writeToFilePoscar(std::ofstream *const &file) const	nnp::Structure
writeToFilePoscar(std::ofstream *const &file, std::string const elements) const	nnp::Structure
writeToFileXyz(std::ofstream *const &file) const	nnp::Structure