SYMBOL INDEX (555 symbols across 166 files) FILE: examples/coarse-graining/step-0_cg-data-set/nnp-cgdata.cpp function main (line 41) | int main(int argc, char* argv[]) FILE: src/application/nnp-atomenv.cpp function main (line 30) | int main(int argc, char* argv[]) FILE: src/application/nnp-checkdw.cpp function main (line 33) | int main(int argc, char* argv[]) FILE: src/application/nnp-checkf.cpp function main (line 33) | int main(int argc, char* argv[]) FILE: src/application/nnp-comp2.cpp function main (line 31) | int main(int argc, char* argv[]) FILE: src/application/nnp-convert.cpp function main (line 34) | int main(int argc, char* argv[]) FILE: src/application/nnp-cutoff.cpp function runTest (line 42) | void runTest(bool write) function runTest (line 76) | void runTest(CutoffFunction::CutoffType cutoffType) function main (line 119) | int main() FILE: src/application/nnp-dataset.cpp function main (line 33) | int main(int argc, char* argv[]) FILE: src/application/nnp-dist.cpp function main (line 35) | int main(int argc, char* argv[]) FILE: src/application/nnp-norm.cpp function main (line 30) | int main(int argc, char* argv[]) FILE: src/application/nnp-norm2.cpp function main (line 30) | int main(int argc, char* argv[]) FILE: src/application/nnp-predict.cpp function main (line 30) | int main(int argc, char* argv[]) FILE: src/application/nnp-prune.cpp function main (line 27) | int main(int argc, char* argv[]) FILE: src/application/nnp-scaling.cpp function main (line 30) | int main(int argc, char* argv[]) FILE: src/application/nnp-select.cpp function main (line 28) | int main(int argc, char* argv[]) FILE: src/application/nnp-symfunc.cpp function main (line 26) | int main(int argc, char* argv[]) FILE: src/application/nnp-train.cpp function main (line 28) | int main(int argc, char* argv[]) FILE: src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.h function namespace (line 27) | namespace LAMMPS_NS { FILE: src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h type FFT_SCALAR (line 38) | typedef float FFT_SCALAR; type FFT_SCALAR (line 43) | typedef double FFT_SCALAR; function namespace (line 51) | namespace LAMMPS_NS { FILE: src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp.h function namespace (line 32) | namespace nnp { function namespace (line 36) | namespace LAMMPS_NS { FILE: src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.h function namespace (line 35) | namespace LAMMPS_NS { FILE: src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_develop.h function namespace (line 28) | namespace LAMMPS_NS { FILE: src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_external.h function namespace (line 30) | namespace LAMMPS_NS { FILE: src/libnnp/Atom.cpp function Vec3D (line 371) | Vec3D Atom::calculateSelfForceShort() const function Vec3D (line 381) | Vec3D Atom::calculatePairForceShort(Neighbor const& neighbor, function Vec3D (line 403) | Vec3D Atom::calculateDChidr(size_t const atomIndexOfR, function string (line 461) | string Atom::getChargeLine() const FILE: src/libnnp/Atom.h function namespace (line 28) | namespace nnp FILE: src/libnnp/CompactFunction.h function class (line 27) | class CompactFunction FILE: src/libnnp/CoreFunction.h function class (line 28) | class CoreFunction FILE: src/libnnp/CutoffFunction.h function class (line 25) | class CutoffFunction FILE: src/libnnp/Element.h type Atom (line 34) | struct Atom function class (line 38) | class Element FILE: src/libnnp/ElementMap.cpp function string (line 56) | string ElementMap::getElementsString() const function string (line 76) | string ElementMap::symbol(size_t const index) const function string (line 106) | string ElementMap::symbolFromAtomicNumber(size_t atomicNumber) FILE: src/libnnp/ElementMap.h function namespace (line 25) | namespace nnp FILE: src/libnnp/ErfcBuf.h function namespace (line 12) | namespace nnp FILE: src/libnnp/EwaldSetup.h function EWALDTruncMethod (line 29) | enum class EWALDTruncMethod { FILE: src/libnnp/EwaldTruncJackson.cpp type nnp (line 9) | namespace nnp FILE: src/libnnp/EwaldTruncJackson.h function namespace (line 9) | namespace nnp FILE: src/libnnp/EwaldTruncKolafaFixR.cpp type nnp (line 10) | namespace nnp FILE: src/libnnp/EwaldTruncKolafaFixR.h function namespace (line 11) | namespace nnp FILE: src/libnnp/EwaldTruncKolafaOptEta.cpp type nnp (line 11) | namespace nnp FILE: src/libnnp/EwaldTruncKolafaOptEta.h function namespace (line 10) | namespace nnp FILE: src/libnnp/IEwaldTrunc.h function namespace (line 10) | namespace nnp FILE: src/libnnp/ISettings.h function namespace (line 10) | namespace nnp FILE: src/libnnp/Key.h function namespace (line 12) | namespace nnp FILE: src/libnnp/Kspace.h function KSPACESolver (line 26) | enum class KSPACESolver { FILE: src/libnnp/Log.cpp function Log (line 28) | Log& Log::operator<<(string const& entry) function Log (line 34) | Log& Log::operator<<(vector const& entries) FILE: src/libnnp/Log.h function namespace (line 25) | namespace nnp FILE: src/libnnp/Mode.cpp function string (line 2214) | string Mode::settingsGetValue(std::string const& keyword) const FILE: src/libnnp/Mode.h type class (line 90) | enum class FILE: src/libnnp/NeuralNetwork.h function namespace (line 24) | namespace nnp FILE: src/libnnp/Prediction.h function namespace (line 24) | namespace nnp FILE: src/libnnp/ScreeningFunction.h function class (line 26) | class ScreeningFunction FILE: src/libnnp/Settings.cpp function createKnownKeywordsMap (line 27) | map> const createKnownKeywordsMap() function string (line 182) | string Settings::operator[](string const& keyword) const function string (line 222) | string Settings::keywordCheck(string const& keyword) const function string (line 252) | string Settings::getValue(Key const& key) const function string (line 257) | string Settings::getValue(string const& keyword) const FILE: src/libnnp/Settings.h function namespace (line 30) | namespace nnp FILE: src/libnnp/SetupAnalysis.h function namespace (line 23) | namespace nnp FILE: src/libnnp/Stopwatch.h function namespace (line 34) | namespace nnp FILE: src/libnnp/Structure.cpp function Vec3D (line 566) | Vec3D Structure::applyMinimumImageConvention(Vec3D const& dr) function VectorXd (line 1184) | VectorXd const Structure::calculateForceLambdaTotal() const function VectorXd (line 1197) | VectorXd const Structure::calculateForceLambdaElec() const function string (line 1412) | string Structure::getEnergyLine() const FILE: src/libnnp/Structure.h function namespace (line 34) | namespace nnp FILE: src/libnnp/SymFnc.cpp function string (line 225) | string SymFnc::scalingLine() const function string (line 285) | string SymFnc::getPrintFormat() const FILE: src/libnnp/SymFnc.h type Atom (line 31) | struct Atom function class (line 39) | class SymFnc FILE: src/libnnp/SymFncBaseComp.h function namespace (line 27) | namespace nnp FILE: src/libnnp/SymFncBaseCompAng.cpp function string (line 127) | string SymFncBaseCompAng::getSettingsLine() const function string (line 144) | string SymFncBaseCompAng::parameterLine() const FILE: src/libnnp/SymFncBaseCompAng.h function class (line 30) | class SymFncBaseCompAng : public SymFncBaseComp FILE: src/libnnp/SymFncBaseCompAngWeighted.cpp function string (line 114) | string SymFncBaseCompAngWeighted::getSettingsLine() const function string (line 129) | string SymFncBaseCompAngWeighted::parameterLine() const FILE: src/libnnp/SymFncBaseCompAngWeighted.h function class (line 30) | class SymFncBaseCompAngWeighted : public SymFncBaseComp FILE: src/libnnp/SymFncBaseCutoff.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymFncBaseExpAng.cpp function string (line 108) | string SymFncBaseExpAng::getSettingsLine() const function string (line 125) | string SymFncBaseExpAng::parameterLine() const FILE: src/libnnp/SymFncBaseExpAng.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymFncCompAngn.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymFncCompAngnWeighted.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymFncCompAngw.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymFncCompAngwWeighted.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymFncCompRad.cpp function string (line 112) | string SymFncCompRad::getSettingsLine() const function string (line 185) | string SymFncCompRad::parameterLine() const FILE: src/libnnp/SymFncCompRad.h type Atom (line 29) | struct Atom function class (line 55) | class SymFncCompRad : public SymFncBaseComp FILE: src/libnnp/SymFncCompRadWeighted.cpp function string (line 108) | string SymFncCompRadWeighted::getSettingsLine() const function string (line 171) | string SymFncCompRadWeighted::parameterLine() const FILE: src/libnnp/SymFncCompRadWeighted.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymFncExpAngn.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymFncExpAngnWeighted.cpp function string (line 132) | string SymFncExpAngnWeighted::getSettingsLine() const function string (line 290) | string SymFncExpAngnWeighted::parameterLine() const FILE: src/libnnp/SymFncExpAngnWeighted.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymFncExpAngw.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymFncExpRad.cpp function string (line 111) | string SymFncExpRad::getSettingsLine() const function string (line 186) | string SymFncExpRad::parameterLine() const FILE: src/libnnp/SymFncExpRad.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymFncExpRadWeighted.cpp function string (line 107) | string SymFncExpRadWeighted::getSettingsLine() const function string (line 172) | string SymFncExpRadWeighted::parameterLine() const FILE: src/libnnp/SymFncExpRadWeighted.h type Atom (line 28) | struct Atom function class (line 48) | class SymFncExpRadWeighted : public SymFncBaseCutoff FILE: src/libnnp/SymFncStatistics.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymGrp.cpp function string (line 97) | string SymGrp::getPrintFormatCommon() const function string (line 130) | string SymGrp::getPrintFormatMember() const FILE: src/libnnp/SymGrp.h type Atom (line 29) | struct Atom function class (line 32) | class SymGrp FILE: src/libnnp/SymGrpBaseComp.h function namespace (line 27) | namespace nnp FILE: src/libnnp/SymGrpBaseCompAng.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymGrpBaseCompAngWeighted.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymGrpBaseCutoff.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymGrpBaseExpAng.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymGrpCompAngn.h function namespace (line 27) | namespace nnp FILE: src/libnnp/SymGrpCompAngnWeighted.h function namespace (line 27) | namespace nnp FILE: src/libnnp/SymGrpCompAngw.h function namespace (line 27) | namespace nnp FILE: src/libnnp/SymGrpCompAngwWeighted.h function namespace (line 27) | namespace nnp FILE: src/libnnp/SymGrpCompRad.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymGrpCompRadWeighted.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymGrpExpAngn.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymGrpExpAngnWeighted.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymGrpExpAngw.h function namespace (line 26) | namespace nnp FILE: src/libnnp/SymGrpExpRad.h function namespace (line 25) | namespace nnp FILE: src/libnnp/SymGrpExpRadWeighted.h function namespace (line 25) | namespace nnp FILE: src/libnnp/Vec3D.h function namespace (line 25) | namespace nnp function Vec3D (line 205) | inline Vec3D& Vec3D::operator+=(Vec3D const& rhs) function Vec3D (line 214) | inline Vec3D& Vec3D::operator-=(Vec3D const& rhs) function Vec3D (line 223) | inline Vec3D& Vec3D::operator*=(double const a) function Vec3D (line 232) | inline Vec3D& Vec3D::operator*=(Vec3D const (& A) [3]) function Vec3D (line 246) | inline Vec3D& Vec3D::operator/=(double const a) function const (line 271) | inline double const& Vec3D::operator[](std::size_t const index) const function rhs (line 281) | inline bool Vec3D::operator==(Vec3D const& rhs) const function rhs (line 289) | inline bool Vec3D::operator!=(Vec3D const& rhs) const function norm (line 294) | inline double Vec3D::norm() const function l1norm (line 304) | inline double Vec3D::l1norm() const function Vec3D (line 319) | inline Vec3D Vec3D::cross(Vec3D const& v) const function a (line 346) | double const a) FILE: src/libnnp/utility.cpp type nnp (line 30) | namespace nnp function split (line 33) | vector split(string const& input, char delimiter) function string (line 47) | string trim(string const& line, string const& whitespace) function string (line 60) | string reduce(string const& line, function string (line 79) | string pad(string const& input, size_t num, char fill, bool right) function string (line 90) | string strpr(const char* format, ...) function string (line 104) | string cap(string word) function createFileHeader (line 111) | vector createFileHeader(vector const& title, function appendLinesToFile (line 225) | void appendLinesToFile(ofstream& file, vector const lines) function appendLinesToFile (line 236) | void appendLinesToFile(FILE* const& file, vector const lines) function readColumnsFromFile (line 247) | map> readColumnsFromFile(string fileName, function pow_int (line 292) | double pow_int(double x, int n) FILE: src/libnnp/utility.h function namespace (line 30) | namespace nnp FILE: src/libnnpif/CabanaMD/ElementCabana.h function namespace (line 31) | namespace nnp function setScalingType (line 285) | void function unscale (line 340) | double ElementCabana::unscale( int attype, double value, int k, FILE: src/libnnpif/CabanaMD/ElementCabana_impl.h function namespace (line 28) | namespace nnp function setupSymmetryFunctionGroups (line 308) | void ElementCabana::setupSymmetryFunctionGroups( t_SF SF, FILE: src/libnnpif/CabanaMD/ModeCabana.h function namespace (line 36) | namespace nnp FILE: src/libnnpif/CabanaMD/ModeCabana_impl.h function namespace (line 29) | namespace nnp function calc_radial_symm_op (line 625) | auto calc_radial_symm_op = KOKKOS_LAMBDA( const int i, const int j ) function calc_angular_symm_op (line 676) | auto calc_angular_symm_op = function scale_symm_op (line 797) | auto scale_symm_op = KOKKOS_LAMBDA( const int i ) function calculateAtomicNeuralNetworks (line 836) | void ModeCabana::calculateAtomicNeuralNetworks( function calc_radial_force_op (line 951) | auto calc_radial_force_op = KOKKOS_LAMBDA( const int i, const int j ) function calc_angular_force_op (line 1023) | auto calc_angular_force_op = FILE: src/libnnpif/CabanaMD/typesCabana.h type ScalingType (line 26) | enum ScalingType { FILE: src/libnnpif/LAMMPS/InterfaceLammps.h function namespace (line 28) | namespace nnp FILE: src/libnnptrain/Dataset.h function namespace (line 30) | namespace nnp FILE: src/libnnptrain/GradientDescent.cpp function string (line 144) | string GradientDescent::status(size_t epoch) const FILE: src/libnnptrain/GradientDescent.h function namespace (line 25) | namespace nnp FILE: src/libnnptrain/KalmanFilter.cpp function string (line 243) | string KalmanFilter::status(size_t epoch) const FILE: src/libnnptrain/KalmanFilter.h function namespace (line 27) | namespace nnp FILE: src/libnnptrain/Training.h function namespace (line 31) | namespace nnp FILE: src/libnnptrain/Updater.h function namespace (line 27) | namespace nnp FILE: test/cpp/BoostDataContainer.h function setup (line 13) | void setup() FILE: test/cpp/Example.h type Example (line 7) | struct Example FILE: test/cpp/ExamplePrediction.h function Example (line 9) | struct ExamplePrediction : public Example function setup (line 30) | void BoostDataContainer::setup() FILE: test/cpp/ExampleScreeningFunction.h function Example (line 15) | struct ExampleScreeningFunction : public Example function setup (line 44) | void BoostDataContainer::setup() FILE: test/cpp/Example_lammps_hdnnp.h function Example (line 7) | struct Example_lammps_hdnnp : public Example function setup (line 35) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp.h function Example (line 6) | struct Example_nnp : public Example FILE: test/cpp/Example_nnp_atomenv.h function Example_nnp (line 10) | struct Example_nnp_atomenv : public Example_nnp function setup (line 23) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_checkdw.h function Example_nnp (line 7) | struct Example_nnp_checkdw : public Example_nnp function setup (line 14) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_checkf.h function Example_nnp (line 7) | struct Example_nnp_checkf : public Example_nnp function setup (line 14) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_convert.h function Example_nnp (line 8) | struct Example_nnp_convert : public Example_nnp function setup (line 17) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_dataset.h function Example_nnp (line 7) | struct Example_nnp_dataset : public Example_nnp function setup (line 14) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_dist.h function Example_nnp (line 8) | struct Example_nnp_dist : public Example_nnp function setup (line 17) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_norm.h function Example_nnp (line 8) | struct Example_nnp_norm : public Example_nnp function setup (line 17) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_predict.h function Example_nnp (line 8) | struct Example_nnp_predict : public Example_nnp function setup (line 18) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_prune.h function Example_nnp (line 8) | struct Example_nnp_prune : public Example_nnp function setup (line 17) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_scaling.h function Example_nnp (line 7) | struct Example_nnp_scaling : public Example_nnp function setup (line 14) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_select.h function Example_nnp (line 8) | struct Example_nnp_select : public Example_nnp function setup (line 17) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_symfunc.h function Example_nnp (line 8) | struct Example_nnp_symfunc : public Example_nnp function setup (line 17) | void BoostDataContainer::setup() FILE: test/cpp/Example_nnp_train.h function Example_nnp (line 9) | struct Example_nnp_train : public Example_nnp function setup (line 24) | void BoostDataContainer::setup() FILE: test/cpp/fileHelpers.h function copy_directory_recursively (line 10) | bool copy_directory_recursively(bfs::path const& src, bfs::path const& d... function else (line 65) | struct FixtureRepairDir FILE: test/cpp/fixtures.h function FixtureThreeAtomsMono (line 11) | struct FixtureThreeAtomsMono function FixtureThreeAtomsDual (line 53) | struct FixtureThreeAtomsDual type FixtureFourAtomsMixed (line 97) | struct FixtureFourAtomsMixed FILE: test/cpp/test_CutoffFunction.cpp function BOOST_AUTO_TEST_CASE (line 53) | BOOST_AUTO_TEST_CASE(CheckCutoffTypeNumbers_CorrectNumbering) function BOOST_AUTO_TEST_CASE (line 66) | BOOST_AUTO_TEST_CASE(CheckUnknownCutoffType_ThrowsError) function BOOST_AUTO_TEST_CASE (line 76) | BOOST_AUTO_TEST_CASE(CheckDefaultInitialization_AllZeroOutput) function BOOST_AUTO_TEST_CASE (line 85) | BOOST_AUTO_TEST_CASE(CheckInvalidCutoffParameter_ThrowsError) function BOOST_DATA_TEST_CASE (line 136) | BOOST_DATA_TEST_CASE(CalculateFunctionsOutOfCutoff_ZeroResult, function BOOST_DATA_TEST_CASE (line 147) | BOOST_DATA_TEST_CASE(CalculateDerivativesOutOfCutoff_ZeroResult, function BOOST_DATA_TEST_CASE (line 158) | BOOST_DATA_TEST_CASE(CalculateFunctionsAndDerivativesOutOfCutoff_ZeroRes... function BOOST_DATA_TEST_CASE (line 173) | BOOST_DATA_TEST_CASE(CalculateFunctionsInsideInnerCutoff_OneResult, function BOOST_DATA_TEST_CASE (line 196) | BOOST_DATA_TEST_CASE(CalculateDerivativesInsideInnerCutoff_ZeroResult, function BOOST_DATA_TEST_CASE (line 219) | BOOST_DATA_TEST_CASE( FILE: test/cpp/test_ScreeningFunction.cpp function BOOST_AUTO_TEST_CASE (line 28) | BOOST_AUTO_TEST_CASE(CheckUnknownCoreFunctionType_ThrowsError) function BOOST_AUTO_TEST_CASE (line 36) | BOOST_AUTO_TEST_CASE(CheckDefaultInitialization_AllZeroOutput) function BOOST_AUTO_TEST_CASE (line 44) | BOOST_AUTO_TEST_CASE(CheckInvalidCutoffParameter_ThrowsError) FILE: test/cpp/test_Settings.cpp function BOOST_FIXTURE_TEST_CASE (line 21) | BOOST_FIXTURE_TEST_CASE(ReadRecommendedSettings_NoCriticalErrors, function BOOST_FIXTURE_TEST_CASE (line 43) | BOOST_FIXTURE_TEST_CASE(UnknownKeyword_NoCriticalErrors, function BOOST_FIXTURE_TEST_CASE (line 74) | BOOST_FIXTURE_TEST_CASE(DuplicatedKeyword_CriticalError, function BOOST_FIXTURE_TEST_CASE (line 102) | BOOST_FIXTURE_TEST_CASE(DuplicatedAlternativeKeyword_CriticalError, function BOOST_FIXTURE_TEST_CASE (line 130) | BOOST_FIXTURE_TEST_CASE(UseAlternativeKeyword_CorrectValue, FILE: test/cpp/test_SymmetryFunctionGroups.cpp function SymFnc (line 52) | SymFnc* setupSymmetryFunction(ElementMap em, function SymGrp (line 100) | SymGrp* setupSymmetryFunctionGroup(ElementMap em, SymFnc const& sf) function recalculateSymmetryFunctionGroup (line 127) | void recalculateSymmetryFunctionGroup(Structure& s, function compareAnalyticNumericDerivGroup (line 139) | void compareAnalyticNumericDerivGroup(Structure& s, function checkAbsoluteValueGroup (line 203) | void checkAbsoluteValueGroup(Structure& s, FILE: test/cpp/test_SymmetryFunctions.cpp function SymFnc (line 41) | SymFnc* setupSymmetryFunction(ElementMap em, function recalculateSymmetryFunction (line 89) | void recalculateSymmetryFunction(Structure& s, function compareAnalyticNumericDeriv (line 101) | void compareAnalyticNumericDeriv(Structure& s, function checkAbsoluteValue (line 162) | void checkAbsoluteValue(Structure& s, FILE: test/cpp/test_lammps_hdnnp.cpp function nnpToolTestBody (line 21) | void nnpToolTestBody(Example_lammps_hdnnp const example) FILE: test/cpp/test_nnp-atomenv.cpp function nnpToolTestBody (line 19) | void nnpToolTestBody(Example_nnp_atomenv const example) FILE: test/cpp/test_nnp-checkdw.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_checkdw const /*example*/) FILE: test/cpp/test_nnp-checkf.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_checkf const /*example*/) FILE: test/cpp/test_nnp-convert.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_convert const example) FILE: test/cpp/test_nnp-dataset.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_dataset const /*example*/) FILE: test/cpp/test_nnp-dist.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_dist const example) FILE: test/cpp/test_nnp-norm.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_norm const example) FILE: test/cpp/test_nnp-predict.cpp function nnpToolTestBody (line 19) | void nnpToolTestBody(Example_nnp_predict const example) FILE: test/cpp/test_nnp-prune.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_prune const example) FILE: test/cpp/test_nnp-scaling.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_scaling const /*example*/) FILE: test/cpp/test_nnp-select.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_select const example) FILE: test/cpp/test_nnp-symfunc.cpp function nnpToolTestBody (line 16) | void nnpToolTestBody(Example_nnp_symfunc const example) FILE: test/cpp/test_nnp-train.cpp function nnpToolTestBody (line 18) | void nnpToolTestBody(Example_nnp_train const example) FILE: test/python/test_Atom.py function a1 (line 10) | def a1(): function v1 (line 18) | def v1(): class Test___cinit__ (line 24) | class Test___cinit__: method test_skeleton_initialization (line 25) | def test_skeleton_initialization(self): method test_empty_initialization (line 28) | def test_empty_initialization(self): class Test_hasNeighborList (line 35) | class Test_hasNeighborList: method test_correct_type (line 36) | def test_correct_type(self, a1): method test_set_and_get (line 38) | def test_set_and_get(self, a1): class Test_hasSymmetryFunctions (line 43) | class Test_hasSymmetryFunctions: method test_correct_type (line 44) | def test_correct_type(self, a1): method test_set_and_get (line 47) | def test_set_and_get(self, a1): class Test_hasSymmetryFunctionDerivatives (line 53) | class Test_hasSymmetryFunctionDerivatives: method test_correct_type (line 54) | def test_correct_type(self, a1): method test_set_and_get (line 57) | def test_set_and_get(self, a1): class Test_index (line 63) | class Test_index: method test_correct_type (line 64) | def test_correct_type(self, a1): method test_set_and_get (line 66) | def test_set_and_get(self, a1): class Test_indexStructure (line 72) | class Test_indexStructure: method test_correct_type (line 73) | def test_correct_type(self, a1): method test_set_and_get (line 75) | def test_set_and_get(self, a1): class Test_tag (line 81) | class Test_tag: method test_correct_type (line 82) | def test_correct_type(self, a1): method test_set_and_get (line 84) | def test_set_and_get(self, a1): class Test_element (line 90) | class Test_element: method test_correct_type (line 91) | def test_correct_type(self, a1): method test_set_and_get (line 93) | def test_set_and_get(self, a1): class Test_numNeighbors (line 99) | class Test_numNeighbors: method test_correct_type (line 100) | def test_correct_type(self, a1): method test_set_and_get (line 102) | def test_set_and_get(self, a1): class Test_numNeighborsUnique (line 108) | class Test_numNeighborsUnique: method test_correct_type (line 109) | def test_correct_type(self, a1): method test_set_and_get (line 111) | def test_set_and_get(self, a1): class Test_numSymmetryFunctions (line 117) | class Test_numSymmetryFunctions: method test_correct_type (line 118) | def test_correct_type(self, a1): method test_set_and_get (line 121) | def test_set_and_get(self, a1): class Test_energy (line 128) | class Test_energy: method test_correct_type (line 129) | def test_correct_type(self, a1): method test_set_and_get (line 131) | def test_set_and_get(self, a1): class Test_charge (line 137) | class Test_charge: method test_correct_type (line 138) | def test_correct_type(self, a1): method test_set_and_get (line 140) | def test_set_and_get(self, a1): class Test_r (line 146) | class Test_r: method test_correct_type (line 147) | def test_correct_type(self, a1): method test_set_and_get (line 149) | def test_set_and_get(self, a1, v1): class Test_f (line 156) | class Test_f: method test_correct_type (line 157) | def test_correct_type(self, a1): method test_set_and_get (line 159) | def test_set_and_get(self, a1, v1): class Test_fRef (line 166) | class Test_fRef: method test_correct_type (line 167) | def test_correct_type(self, a1): method test_set_and_get (line 169) | def test_set_and_get(self, a1, v1): class Test_neighborsUnique (line 176) | class Test_neighborsUnique: method test_correct_type (line 177) | def test_correct_type(self, a1): class Test_numNeighborsPerElement (line 181) | class Test_numNeighborsPerElement: method test_correct_type (line 182) | def test_correct_type(self, a1): class Test_G (line 187) | class Test_G: method test_correct_type (line 188) | def test_correct_type(self, a1): class Test_dEdG (line 193) | class Test_dEdG: method test_correct_type (line 194) | def test_correct_type(self, a1): class Test_dGdr (line 205) | class Test_dGdr: method test_correct_type (line 206) | def test_correct_type(self, a1): class Test_neighbors (line 211) | class Test_neighbors: method test_correct_type (line 212) | def test_correct_type(self, a1): class Test_info (line 217) | class Test_info(): method test_return_list (line 218) | def test_return_list(self, a1): FILE: test/python/test_CutoffFunction.py function c1 (line 39) | def c1(): class Test___cinit__ (line 45) | class Test___cinit__: method test_skeleton_initialization (line 46) | def test_skeleton_initialization(self): method test_empty_initialization (line 50) | def test_empty_initialization(self): class Test_setCutoffType (line 55) | class Test_setCutoffType: method test_set_correct_type (line 57) | def test_set_correct_type(self, c1, cf_type): method test_set_unknown_type (line 59) | def test_set_unknown_type(self, c1): class Test_setCutoffRadius (line 63) | class Test_setCutoffRadius: method test_set_float_value (line 64) | def test_set_float_value(self, c1): method test_set_wrong_argument (line 66) | def test_set_wrong_argument(self, c1): class Test_setCutoffParameter (line 70) | class Test_setCutoffParameter: method test_set_float_value (line 71) | def test_set_float_value(self, c1): method test_set_wrong_float_value (line 73) | def test_set_wrong_float_value(self, c1): method test_set_wrong_argument (line 80) | def test_set_wrong_argument(self, c1): class Test_f (line 84) | class Test_f: method test_boundaries (line 86) | def test_boundaries(self, c1, cf_type): method test_nonzero_radius (line 98) | def test_nonzero_radius(self, c1, cf_type, cf_value): method test_nonfloat_argument (line 102) | def test_nonfloat_argument(self, c1): class Test_df (line 106) | class Test_df: method test_boundaries (line 108) | def test_boundaries(self, c1, cf_type): method test_nonzero_radius (line 118) | def test_nonzero_radius(self, c1, cf_type, cf_dvalue): method test_nonfloat_argument (line 122) | def test_nonfloat_argument(self, c1): class Test_fdf (line 126) | class Test_fdf: method test_boundaries (line 128) | def test_boundaries(self, c1, cf_type): method test_nonzero_radius (line 153) | def test_nonzero_radius(self, c1, cf_type, cf_value, cf_dvalue): method test_nonfloat_argument (line 160) | def test_nonfloat_argument(self, c1): FILE: test/python/test_ElementMap.py function em1 (line 5) | def em1(): class Test___cinit__ (line 13) | class Test___cinit__: method test_skeleton_initialization (line 14) | def test_skeleton_initialization(self): method test_empty_initialization (line 18) | def test_empty_initialization(self): class Test_registerElements (line 23) | class Test_registerElements: method test_nonstring_argument (line 24) | def test_nonstring_argument(self): method test_correct_elements_registered (line 28) | def test_correct_elements_registered(self): class Test___getitem__ (line 36) | class Test___getitem__: method test_correct_element_index (line 37) | def test_correct_element_index(self, em1): method test_correct_element_symbol (line 40) | def test_correct_element_symbol(self, em1): method test_out_of_bounds_index (line 43) | def test_out_of_bounds_index(self, em1): method test_unknown_symbol (line 46) | def test_unknown_symbol(self, em1): method test_wrong_argument_type (line 49) | def test_wrong_argument_type(self, em1): class Test_size (line 53) | class Test_size: method test_correct_empty_size_returned (line 54) | def test_correct_empty_size_returned(self): method test_correct_size_returned (line 57) | def test_correct_size_returned(self, em1): class Test_index (line 60) | class Test_index: method test_correct_element_index (line 61) | def test_correct_element_index(self, em1): method test_wrong_argument_type (line 64) | def test_wrong_argument_type(self, em1): class Test_symbol (line 68) | class Test_symbol: method test_correct_element_index (line 69) | def test_correct_element_index(self, em1): method test_wrong_argument_type (line 72) | def test_wrong_argument_type(self, em1): class Test_deregisterElements (line 76) | class Test_deregisterElements: method test_empty_map (line 77) | def test_empty_map(self, em1): class Test_symbolFromAtomicNumber (line 81) | class Test_symbolFromAtomicNumber: method test_some_elements (line 82) | def test_some_elements(self, em1): class Test_info (line 92) | class Test_info(): method test_return_list (line 93) | def test_return_list(self, em1): FILE: test/python/test_Log.py function l1 (line 7) | def l1(): class Test___cinit__ (line 11) | class Test___cinit__: method test_skeleton_initialization (line 12) | def test_skeleton_initialization(self): method test_empty_initialization (line 16) | def test_empty_initialization(self): class Test_addLogEntry (line 21) | class Test_addLogEntry: method test_add_string_entry (line 22) | def test_add_string_entry(self): method test_add_nonstring_entry (line 25) | def test_add_nonstring_entry(self): class Test_getLog (line 30) | class Test_getLog: method test_read_two_entries (line 31) | def test_read_two_entries(self): class Test_writeToStdout (line 39) | class Test_writeToStdout: method test_correct_type (line 40) | def test_correct_type(self, l1): method test_set_and_get (line 42) | def test_set_and_get(self, l1): FILE: test/python/test_Neighbor.py function n1 (line 9) | def n1(): function n2 (line 19) | def n2(): class Test___cinit__ (line 28) | class Test___cinit__: method test_skeleton_initialization (line 29) | def test_skeleton_initialization(self): method test_empty_initialization (line 33) | def test_empty_initialization(self): class Test_index (line 39) | class Test_index: method test_correct_type (line 40) | def test_correct_type(self, n1): method test_set_and_get (line 42) | def test_set_and_get(self, n1): class Test_tag (line 48) | class Test_tag: method test_correct_type (line 49) | def test_correct_type(self, n1): method test_set_and_get (line 51) | def test_set_and_get(self, n1): class Test_element (line 57) | class Test_element: method test_correct_type (line 58) | def test_correct_type(self, n1): method test_set_and_get (line 60) | def test_set_and_get(self, n1): class Test_d (line 66) | class Test_d: method test_correct_type (line 67) | def test_correct_type(self, n1): method test_set_and_get (line 69) | def test_set_and_get(self, n1): class Test_dr (line 75) | class Test_dr: method test_correct_type (line 76) | def test_correct_type(self, n1): method test_set_and_get (line 78) | def test_set_and_get(self, n1): class Test_dGdr (line 86) | class Test_dGdr: method test_correct_type (line 87) | def test_correct_type(self, n1): class Test___eq__ (line 91) | class Test___eq__: method test_not_equal (line 92) | def test_not_equal(self, n1, n2): method test_element_different (line 94) | def test_element_different(self, n1, n2): method test_distance_different (line 97) | def test_distance_different(self, n1, n2): method test_equal (line 100) | def test_equal(self, n1, n2): class Test___ne__ (line 105) | class Test___ne__: method test_equal (line 106) | def test_equal(self, n1, n2): method test_element_different (line 108) | def test_element_different(self, n1, n2): method test_distance_different (line 111) | def test_distance_different(self, n1, n2): method test_equal (line 114) | def test_equal(self, n1, n2): class Test___le__ (line 151) | class Test___le__: method test_less_than (line 152) | def test_less_than(self, n1, n2): method test_greater_than (line 154) | def test_greater_than(self, n1, n2): method test_equal_distance (line 156) | def test_equal_distance(self, n1, n2): method test_equal_element (line 159) | def test_equal_element(self, n1, n2): method test_equal (line 162) | def test_equal(self, n1, n2): class Test___ge__ (line 167) | class Test___ge__: method test_less_than (line 168) | def test_less_than(self, n1, n2): method test_greater_than (line 170) | def test_greater_than(self, n1, n2): method test_equal_distance (line 172) | def test_equal_distance(self, n1, n2): method test_equal_element (line 175) | def test_equal_element(self, n1, n2): method test_equal (line 178) | def test_equal(self, n1, n2): FILE: test/python/test_Settings.py function prepare_dir (line 6) | def prepare_dir(request): function s1 (line 22) | def s1(): class Test___cinit__ (line 27) | class Test___cinit__: method test_skeleton_initialization (line 28) | def test_skeleton_initialization(self): method test_empty_initialization (line 32) | def test_empty_initialization(self): class Test_loadFile (line 38) | class Test_loadFile: method test_file_read (line 39) | def test_file_read(self, prepare_dir): class Test___getitem__ (line 46) | class Test___getitem__: method test_existing_key (line 47) | def test_existing_key(self, prepare_dir, s1): method test_nonexisting_key (line 52) | def test_nonexisting_key(self, prepare_dir, s1): method test_nonstring_key (line 55) | def test_nonstring_key(self, prepare_dir, s1): class Test_keywordExists (line 60) | class Test_keywordExists: method test_existing_key (line 61) | def test_existing_key(self, prepare_dir, s1): method test_nonexisting_key (line 64) | def test_nonexisting_key(self, prepare_dir, s1): method test_nonstring_key (line 67) | def test_nonstring_key(self, prepare_dir, s1): class Test_getValue (line 72) | class Test_getValue: method test_existing_key (line 73) | def test_existing_key(self, prepare_dir, s1): method test_nonexisting_key (line 78) | def test_nonexisting_key(self, prepare_dir, s1): method test_nonstring_key (line 81) | def test_nonstring_key(self, prepare_dir, s1): class Test_info (line 86) | class Test_info(): method test_return_list (line 87) | def test_return_list(self, prepare_dir, s1): class Test_getSettingsLines (line 94) | class Test_getSettingsLines(): method test_return_list (line 95) | def test_return_list(self, prepare_dir, s1): FILE: test/python/test_Vec3D.py function v1 (line 7) | def v1(): function v2 (line 14) | def v2(): class Test___cinit__ (line 20) | class Test___cinit__: method test_skeleton_initialization (line 21) | def test_skeleton_initialization(self): method test_empty_initialization (line 24) | def test_empty_initialization(self): method test_float_initialization (line 29) | def test_float_initialization(self): method test_Vec3D_initialization (line 39) | def test_Vec3D_initialization(self): class Test___getitem__ (line 46) | class Test___getitem__(): method test_no_integer_index (line 47) | def test_no_integer_index(self, v1): method test_negative_index (line 50) | def test_negative_index(self, v1): method test_large_index (line 53) | def test_large_index(self, v1): method test_components (line 56) | def test_components(self, v1): class Test___setitem__ (line 61) | class Test___setitem__(): method test_no_integer_index (line 62) | def test_no_integer_index(self, v1): method test_negative_index (line 65) | def test_negative_index(self, v1): method test_large_index (line 68) | def test_large_index(self, v1): method test_wrong_type (line 71) | def test_wrong_type(self, v1): method test_components (line 74) | def test_components(self, v1): class Test___str__ (line 82) | class Test___str__(): method test_return_string (line 83) | def test_return_string(self, v1): method test_string_content (line 85) | def test_string_content(self, v1): class Test___iadd__ (line 91) | class Test___iadd__(): method test_wrong_type (line 92) | def test_wrong_type(self, v1): method test_correct_addition (line 95) | def test_correct_addition(self, v1, v2): method test_added_Vec3D_unchanged (line 100) | def test_added_Vec3D_unchanged(self, v1, v2): class Test___isub__ (line 106) | class Test___isub__(): method test_wrong_type (line 107) | def test_wrong_type(self, v1): method test_correct_subtraction (line 110) | def test_correct_subtraction(self, v1, v2): method test_subtracted_Vec3D_unchanged (line 115) | def test_subtracted_Vec3D_unchanged(self, v1, v2): class Test___imul__ (line 121) | class Test___imul__(): method test_wrong_type (line 122) | def test_wrong_type(self, v1): method test_correct_float_multiplication (line 125) | def test_correct_float_multiplication(self, v1): class Test___itruediv__ (line 131) | class Test___itruediv__(): method test_wrong_type (line 132) | def test_wrong_type(self, v1): method test_correct_float_division (line 135) | def test_correct_float_division(self, v1): class Test___mul__ (line 141) | class Test___mul__(): method test_wrong_type (line 142) | def test_wrong_type(self, v1): method test_scalar_product (line 147) | def test_scalar_product(self, v1, v2): method test_right_float_multiplication (line 152) | def test_right_float_multiplication(self, v1): method test_left_float_multiplication (line 158) | def test_left_float_multiplication(self, v1): class Test___eq__ (line 165) | class Test___eq__(): method test_wrong_type (line 166) | def test_wrong_type(self, v1): method test_equal_components (line 169) | def test_equal_components(self, v1): class Test___ne__ (line 176) | class Test___ne__(): method test_wrong_type (line 177) | def test_wrong_type(self, v1): method test_one_different_component (line 180) | def test_one_different_component(self, v1): class Test_norm (line 194) | class Test_norm(): method test_correct_result (line 195) | def test_correct_result(self, v1): class Test_norm2 (line 201) | class Test_norm2(): method test_correct_result (line 202) | def test_correct_result(self, v1): class Test_normalize (line 207) | class Test_normalize(): method test_correct_result (line 208) | def test_correct_result(self, v1): class Test_cross (line 212) | class Test_cross(): method test_wrong_type (line 213) | def test_wrong_type(self, v1): method test_correct_return_type (line 216) | def test_correct_return_type(self, v1, v2): method test_correct_result (line 219) | def test_correct_result(self, v1, v2): class Test___add__ (line 225) | class Test___add__(): method test_wrong_type (line 226) | def test_wrong_type(self, v1): method test_correct_return_type (line 231) | def test_correct_return_type(self, v1, v2): method test_new_object_returned (line 234) | def test_new_object_returned(self, v1, v2): method test_correct_result (line 238) | def test_correct_result(self, v1, v2): class Test___sub__ (line 244) | class Test___sub__(): method test_wrong_type (line 245) | def test_wrong_type(self, v1): method test_correct_return_type (line 250) | def test_correct_return_type(self, v1, v2): method test_new_object_returned (line 253) | def test_new_object_returned(self, v1, v2): method test_correct_result (line 257) | def test_correct_result(self, v1, v2): class Test___neg__ (line 263) | class Test___neg__(): method test_correct_return_type (line 264) | def test_correct_return_type(self, v1): method test_new_object_returned (line 266) | def test_new_object_returned(self, v1): method test_correct_result (line 268) | def test_correct_result(self, v1): class Test___truediv__ (line 274) | class Test___truediv__(): method test_wrong_type (line 275) | def test_wrong_type(self, v1, v2): method test_correct_return_type (line 282) | def test_correct_return_type(self, v1): method test_new_object_returned (line 285) | def test_new_object_returned(self, v1): method test_correct_result (line 288) | def test_correct_result(self, v1): class Test_r (line 294) | class Test_r(): method test_getter_correct_type (line 295) | def test_getter_correct_type(self, v1): method test_getter_correct_size (line 297) | def test_getter_correct_size(self, v1): method test_getter_correct_content (line 299) | def test_getter_correct_content(self, v1): method test_setter_wrong_size (line 301) | def test_setter_wrong_size(self, v1): method test_setter_wrong_type (line 304) | def test_setter_wrong_type(self, v1): method test_setter_wrong_list_size (line 307) | def test_setter_wrong_list_size(self, v1): method test_setter_correct_assignment (line 310) | def test_setter_correct_assignment(self, v1, v2): method test_setter_correct_assignment_to_Vec3D (line 313) | def test_setter_correct_assignment_to_Vec3D(self, v1, v2): method test_setter_index_assignment_not_possible (line 317) | def test_setter_index_assignment_not_possible(self, v1, v2): FILE: tools/converter/convert-VASP_OUTCAR.py function print_usage (line 28) | def print_usage(): FILE: tools/misc/convert_nnp.py class ScalingData (line 51) | class ScalingData: method __init__ (line 52) | def __init__(self, line): method __eq__ (line 62) | def __eq__(self, other): function split_columns (line 74) | def split_columns(line, delimiter=' '): function read_scaling_data (line 87) | def read_scaling_data(file_name): function convert_scaling_data (line 99) | def convert_scaling_data(old_file, new_file, data: Dict[int, List[Scalin... function convert_input_nn (line 116) | def convert_input_nn(old_file, new_file): function convert_weights_file (line 149) | def convert_weights_file(old_file, new_file, order): function main (line 199) | def main():