Code
Hub
Workspaces
Following
Trending
Connect
MCP
copy
Create free account
hub
/
github.com/OpenChemistry/avogadrolibs
/ functions
Functions
5,508 in github.com/OpenChemistry/avogadrolibs
⨍
Functions
5,508
◇
Types & classes
1,034
↓ 10 callers
Function
tokenize
Break a string (supplied as the second argument) into tokens, returned in the first argument. Tokens are determined by the delimiters supplied
avogadro/quantumio/gamessukout.cpp:31
↓ 10 callers
Method
type
avogadro/rendering/bufferobject.cpp:47
↓ 10 callers
Method
vibrationRamanIntensities
avogadro/core/molecule.cpp:1123
↓ 10 callers
Method
writeDataset
avogadro/io/hdf5dataformat.cpp:381
↓ 9 callers
Function
addChargedAtom
avogadro/qtplugins/closecontacts/closecontacts.cpp:93
↓ 9 callers
Method
addMesh
avogadro/core/molecule.cpp:870
↓ 9 callers
Method
addResidue
avogadro/core/molecule.cpp:1489
↓ 9 callers
Method
bondOrder
avogadro/core/molecule.cpp:1556
↓ 9 callers
Method
exceedsThreshold
avogadro/io/hdf5dataformat.cpp:213
↓ 9 callers
Method
getNeighborsInclusiveInPlace
avogadro/core/neighborperceiver.cpp:71
↓ 9 callers
Method
handle
avogadro/rendering/texture2d.cpp:155
↓ 9 callers
Function
highlightColor
avogadro/molequeue/inputgenerator.cpp:616
↓ 9 callers
Function
isNumericArray
avogadro/quantumio/qcschema.cpp:28
↓ 9 callers
Method
newFormatFromFileExtension
avogadro/io/fileformatmanager.cpp:221
↓ 9 callers
Method
newInstance
avogadro/qtplugins/forcefield/obenergy.cpp:151
↓ 9 callers
Method
project
avogadro/rendering/camera.cpp:100
↓ 9 callers
Method
removeAtom
avogadro/qtplugins/selectiontool/selectiontool.cpp:312
↓ 9 callers
Method
setEnabled
avogadro/qtgui/sceneplugin.cpp:33
↓ 9 callers
Method
setEquivalenceSets
avogadro/qtplugins/symmetry/symmetrywidget.cpp:327
↓ 9 callers
Method
setFormat
avogadro/qtgui/generichighlighter.cpp:112
↓ 9 callers
Method
setPartialCharges
avogadro/core/molecule.cpp:314
↓ 9 callers
Method
setSymmetryOperations
avogadro/qtplugins/symmetry/symmetrywidget.cpp:311
↓ 9 callers
Method
setVibrationFrequencies
avogadro/core/molecule.cpp:1108
↓ 9 callers
Method
setVibrationIRIntensities
avogadro/core/molecule.cpp:1118
↓ 9 callers
Method
setVibrationLx
avogadro/core/molecule.cpp:1140
↓ 9 callers
Method
setViewport
avogadro/rendering/camera.cpp:170
↓ 9 callers
Method
totalCharge
avogadro/core/molecule.cpp:509
↓ 9 callers
Method
totalSpinMultiplicity
avogadro/core/molecule.cpp:524
↓ 9 callers
Method
write
avogadro/io/trrformat.cpp:415
↓ 9 callers
Function
writeToml
Helper: write a pyproject.toml with custom [tool.avogadro] content, keeping the required [project] and [project.scripts] boilerplate.
tests/qtgui/packagemanagertest.cpp:427
↓ 8 callers
Function
Constraint
* Constructor, results in a zero distance constraint * @param a Atom index of the first atom of the constraint * @param b Atom index of the seco
avogadro/core/constraint.h:50
↓ 8 callers
Method
activeLayer
avogadro/core/layer.cpp:88
↓ 8 callers
Method
addVertex
avogadro/core/graph.cpp:66
↓ 8 callers
Method
adjustHydrogens
avogadro/qtplugins/editor/editortoolwidget.cpp:82
↓ 8 callers
Method
appendMolecule
avogadro/qtgui/rwmolecule.cpp:465
↓ 8 callers
Function
cartesianToInternal
avogadro/core/internalcoordinates.cpp:201
↓ 8 callers
Method
clear
avogadro/qtplugins/openbabel/obfileformat.cpp:298
↓ 8 callers
Function
computeAngle
avogadro/qtplugins/noncovalent/noncovalent.cpp:196
↓ 8 callers
Function
countAngles
tests/core/angleiteratortest.cpp:18
↓ 8 callers
Function
createCrystal
use alpha, beta, gamma in degrees
tests/core/unitcelltest.cpp:18
↓ 8 callers
Function
fileName
avogadro/qtgui/backgroundfileformat.h:54
↓ 8 callers
Method
formalCharge
avogadro/core/atom.h:347
↓ 8 callers
Function
fuzzyLessThan
avogadro/core/crystaltools.cpp:146
↓ 8 callers
Method
hallNumber
avogadro/core/spacegroups.cpp:23
↓ 8 callers
Method
identifier
avogadro/qtplugins/scriptcharges/scriptchargemodel.h:68
↓ 8 callers
Method
items
avogadro/qtgui/layermodel.cpp:268
↓ 8 callers
Method
layerCount
avogadro/qtgui/layermodel.cpp:286
↓ 8 callers
Method
ligandString
avogadro/qtplugins/templatetool/templatetoolwidget.cpp:263
↓ 8 callers
Method
lock
avogadro/core/mutex.cpp:29
↓ 8 callers
Function
name
avogadro/quantumio/orca.h:33
↓ 8 callers
Function
outOfPlaneGradient
avogadro/calc/gradients.h:157
↓ 8 callers
Method
position2d
avogadro/core/atom.h:307
↓ 8 callers
Method
radius
avogadro/core/molecule.cpp:1064
↓ 8 callers
Method
save
avogadro/qtplugins/label/labeleditor.cpp:77
↓ 8 callers
Method
sendRequest
avogadro/molequeue/client/jsonrpcclient.cpp:83
↓ 8 callers
Method
setElement
avogadro/qtgui/elementdetail_p.cpp:120
↓ 8 callers
Method
setFormalCharge
avogadro/core/atom.h:341
↓ 8 callers
Method
setMolecule
avogadro/qtgui/jsonwidget.cpp:44
↓ 8 callers
Method
setMolecule
tests/calc/energymanagertest.cpp:52
↓ 8 callers
Method
setParent
avogadro/rendering/node.cpp:14
↓ 8 callers
Method
setSpectra
avogadro/qtplugins/spectra/spectradialog.cpp:580
↓ 8 callers
Method
vibrationIRIntensities
avogadro/core/molecule.cpp:1113
↓ 8 callers
Function
waitForSignal
Helper: spin the Qt event loop until a QSignalSpy has at least one signal or a timeout is reached. Returns true if signal was received.
tests/qtgui/calcworkertest.cpp:54
↓ 8 callers
Method
writeFile
python/io.cpp:37
↓ 7 callers
Method
_mark_sent
(self)
python/avogadro/energy.py:548
↓ 7 callers
Method
accept
avogadro/qtplugins/plotxrd/xrdoptionsdialog.cpp:52
↓ 7 callers
Method
accept
avogadro/rendering/drawable.cpp:27
↓ 7 callers
Method
addLine
avogadro/rendering/widelinegeometry.cpp:194
↓ 7 callers
Method
addPattern
avogadro/qtgui/generichighlighter.cpp:107
↓ 7 callers
Method
anchor
avogadro/rendering/textlabel2d.cpp:30
↓ 7 callers
Method
bondUniqueId
avogadro/qtgui/rwmolecule.h:884
↓ 7 callers
Function
buildMolecule
* Build a "mindless molecule" from fuzz data. * * Consumes from FuzzedDataProvider: * 1 byte: numAtoms (clamped to kMaxAtoms) * numAtoms byte
tests/core/fuzzhelpers.h:37
↓ 7 callers
Method
capacity
avogadro/core/array.h:168
↓ 7 callers
Method
centerOfMass
avogadro/core/molecule.cpp:1047
↓ 7 callers
Method
clear
avogadro/core/graph.cpp:56
↓ 7 callers
Method
closeFile
avogadro/io/hdf5dataformat.cpp:188
↓ 7 callers
Function
computeFractionalMatrix
avogadro/core/unitcell.h:148
↓ 7 callers
Method
convert
avogadro/qtplugins/openbabel/obprocess.cpp:199
↓ 7 callers
Function
countDihedrals
tests/core/dihedraliteratortest.cpp:18
↓ 7 callers
Method
emptyRequest
avogadro/molequeue/client/jsonrpcclient.cpp:75
↓ 7 callers
Function
findExecutablePath
avogadro/qtgui/utilities.cpp:25
↓ 7 callers
Function
findFeatureMetadata
Find the first signal with the given identifier and return its metadata.
tests/qtgui/packagemanagertest.cpp:454
↓ 7 callers
Method
formulaComposition
avogadro/core/molecule.cpp:1699
↓ 7 callers
Method
hasValue
avogadro/core/variantmap.cpp:43
↓ 7 callers
Method
layer
avogadro/qtgui/rwmolecule.h:849
↓ 7 callers
Function
load
avogadro/qtgui/pluginlayermanager.h:38
↓ 7 callers
Method
loadFromBinaryFile
avogadro/qtplugins/qtaim/qtaimwavefunction.h:76
↓ 7 callers
Method
lumo
avogadro/core/basisset.h:234
↓ 7 callers
Method
openFile
avogadro/io/hdf5dataformat.cpp:135
↓ 7 callers
Method
rbegin
avogadro/core/array.h:204
↓ 7 callers
Method
resize
avogadro/io/hdf5dataformat.cpp:108
↓ 7 callers
Function
scriptFilePath
* @return The path to the generator file. */
avogadro/qtgui/pythonscript.h:50
↓ 7 callers
Method
setAtomPositions3d
avogadro/qtgui/rwmolecule.cpp:164
↓ 7 callers
Method
setAtomicNumber
avogadro/qtplugins/editor/editortoolwidget.cpp:47
↓ 7 callers
Method
setConstraints
avogadro/calc/energycalculator.cpp:108
↓ 7 callers
Method
setData
avogadro/qtplugins/propertytables/propertymodel.cpp:791
↓ 7 callers
Method
setFormalCharge
avogadro/qtplugins/templatetool/templatetoolwidget.cpp:153
↓ 7 callers
Method
setIcon
avogadro/qtplugins/templatetool/templatetool.cpp:98
↓ 7 callers
Method
setOptions
avogadro/qtplugins/svg/svg.cpp:80
↓ 7 callers
Method
setSourceModel
avogadro/qtplugins/propertytables/propertyview.h:29
← previous
next →
301–400 of 5,508, ranked by callers