This is the complete list of members for nnp::Structure, including all inherited members.
addAtom(Atom const &atom, std::string const &element) | nnp::Structure | |
atoms | nnp::Structure | |
box | nnp::Structure | |
calculateInverseBox() | nnp::Structure | |
calculateNeighborList(double cutoffRadius) | nnp::Structure | |
calculatePbcCopies(double cutoffRadius) | nnp::Structure | |
calculateVolume() | nnp::Structure | |
charge | nnp::Structure | |
chargeRef | nnp::Structure | |
clearNeighborList() | nnp::Structure | |
comment | nnp::Structure | |
elementMap | nnp::Structure | |
energy | nnp::Structure | |
energyRef | nnp::Structure | |
freeAtoms(bool all) | nnp::Structure | |
getChargesLines() const | nnp::Structure | |
getEnergyLine() const | nnp::Structure | |
getForcesLines() const | nnp::Structure | |
getMaxNumNeighbors() const | 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 | |
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 | |
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) | nnp::Structure | |
toPhysicalUnits(double meanEnergy, double convEnergy, double convLength) | 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 | |