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github.com/OpenChemistry/avogadrolibs
/ functions
Functions
5,508 in github.com/OpenChemistry/avogadrolibs
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Functions
5,508
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Types & classes
1,034
↓ 1 callers
Method
createFileHighlighter
avogadro/molequeue/inputgenerator.cpp:343
↓ 1 callers
Function
createLabel
avogadro/qtplugins/label/labeleditor.cpp:120
↓ 1 callers
Method
cubeFileName
avogadro/qtplugins/apbs/apbsdialog.cpp:71
↓ 1 callers
Method
currentOption
avogadro/qtplugins/configurepython/configurepythondialog.cpp:225
↓ 1 callers
Function
customElementColor
avogadro/core/elements.cpp:91
↓ 1 callers
Function
customElementName
avogadro/core/elements.cpp:69
↓ 1 callers
Function
customElementSymbol
avogadro/core/elements.cpp:86
↓ 1 callers
Method
data
Retrieve a pointer to the underlying data. */
avogadro/core/array.h:152
↓ 1 callers
Method
dataPointer
avogadro/io/hdf5dataformat.cpp:113
↓ 1 callers
Method
debug
avogadro/qtgui/interfacescript.cpp:64
↓ 1 callers
Method
denticity
avogadro/qtplugins/templatetool/templatetoolwidget.cpp:617
↓ 1 callers
Method
description
avogadro/qtplugins/ply/ply.h:27
↓ 1 callers
Method
description
tests/calc/energycalculatortest.cpp:41
↓ 1 callers
Method
deserialize
avogadro/qtplugins/label/label.cpp:134
↓ 1 callers
Function
destroy_region
avogadro/qtplugins/qtaim/qtaimcubature.cpp:256
↓ 1 callers
Method
dipoleMoment
avogadro/calc/chargemodel.cpp:26
↓ 1 callers
Method
displayName
avogadro/qtplugins/packageinstaller/packagemodel.cpp:514
↓ 1 callers
Method
draw
avogadro/qtgui/toolplugin.cpp:49
↓ 1 callers
Method
editEdgeInPlace
avogadro/core/graph.cpp:381
↓ 1 callers
Method
editUnitCell
avogadro/qtplugins/crystal/crystal.cpp:197
↓ 1 callers
Method
electronDensitySources
avogadro/qtplugins/qtaim/qtaimcriticalpointlocator.h:60
↓ 1 callers
Function
ellipticityOfASymmetricThreeByThreeMatrix
avogadro/qtplugins/qtaim/qtaimmathutilities.cpp:73
↓ 1 callers
Function
end
avogadro/core/angleiterator.h:35
↓ 1 callers
Function
ensureApp
tests/qtgui/fuzz-rwmolecule.cpp:23
↓ 1 callers
Function
ensureApp
tests/qtgui/fuzz-generichighlighter.cpp:24
↓ 1 callers
Function
ensureApp
tests/qtgui/fuzz-jsonwidget.cpp:20
↓ 1 callers
Function
ensureApp
tests/qtgui/fuzz-interfacescript-json.cpp:30
↓ 1 callers
Method
environmentName
avogadro/qtplugins/configurepython/condadialog.cpp:22
↓ 1 callers
Function
errMax
avogadro/qtplugins/qtaim/qtaimcubature.cpp:172
↓ 1 callers
Function
error
* Get the error(s), if any, encountered when setting up the GLWidget. * @return A free form string containing errors encountered. */
avogadro/qtopengl/glwidget.h:107
↓ 1 callers
Method
estimateVelocities
avogadro/core/molecule.cpp:1389
↓ 1 callers
Function
evalR0_0fs4d
avogadro/qtplugins/qtaim/qtaimcubature.cpp:459
↓ 1 callers
Function
evalRR0_0fs
avogadro/qtplugins/qtaim/qtaimcubature.cpp:432
↓ 1 callers
Function
evalR_Rfs
* Evaluate the integration points for all 2^n points (+/-r,...+/-r) * * A Gray-code ordering is used to minimize the number of coordinate updates
avogadro/qtplugins/qtaim/qtaimcubature.cpp:403
↓ 1 callers
Method
evaluateCalls
tests/calc/energycalculatortest.cpp:119
↓ 1 callers
Function
evaluateLennardJonesPairs
avogadro/calc/lennardjones.cpp:18
↓ 1 callers
Function
exportBasisSet
python/basisset.cpp:18
↓ 1 callers
Function
exportCube
python/cube.cpp:15
↓ 1 callers
Function
exportMolecule
python/molecule.cpp:24
↓ 1 callers
Method
extract
Extract method from libarchive docs, changed to return QList of errors
avogadro/qtplugins/packageinstaller/zipextractor.cpp:81
↓ 1 callers
Method
f
avogadro/qtplugins/qtaim/qtaimlsodaintegrator.cpp:163
↓ 1 callers
Method
fileExtensions
avogadro/qtplugins/openbabel/obfileformat.h:50
↓ 1 callers
Method
fileExtensions
tests/io/fileformatmanagertest.cpp:198
↓ 1 callers
Method
filename
avogadro/io/hdf5dataformat.cpp:183
↓ 1 callers
Method
fillStripe
avogadro/core/cube.cpp:430
↓ 1 callers
Method
fillTable
avogadro/qtplugins/surfaces/orbitalwidget.cpp:108
↓ 1 callers
Method
fillUnitCell
avogadro/qtplugins/spacegroup/spacegroup.cpp:522
↓ 1 callers
Function
fill_empty_translations
Fill empty msgstr with msgid values.
scripts/copy-default.py:20
↓ 1 callers
Function
filter_sarif
(args)
scripts/github-actions/filter_sarif.py:66
↓ 1 callers
Method
findQueueIndices
avogadro/molequeue/molequeuequeuelistmodel.cpp:79
↓ 1 callers
Method
forceVector
avogadro/core/atom.h:407
↓ 1 callers
Function
foreach
Let the tools perform any drawing they need to do.
avogadro/qtopengl/glwidget.cpp:95
↓ 1 callers
Function
foreach
avogadro/qtplugins/select/select.cpp:449
↓ 1 callers
Function
foreach
avogadro/qtplugins/gamessinput/gamesshighlighter.cpp:167
↓ 1 callers
Function
formatChargeType
avogadro/qtplugins/propertytables/propertymodel.cpp:183
↓ 1 callers
Function
formatPointGroup
avogadro/qtplugins/molecularproperties/molecularmodel.cpp:83
↓ 1 callers
Method
fuzzParseFormat
tests/qtgui/fuzz-interfacescript-json.cpp:64
↓ 1 callers
Method
fuzzParseJson
tests/qtgui/fuzz-interfacescript-json.cpp:48
↓ 1 callers
Method
fuzzParsePattern
tests/qtgui/fuzz-interfacescript-json.cpp:69
↓ 1 callers
Method
fuzzParseRules
tests/qtgui/fuzz-interfacescript-json.cpp:58
↓ 1 callers
Method
fuzzReplaceKeywords
tests/qtgui/fuzz-interfacescript-json.cpp:75
↓ 1 callers
Method
fuzzUpdateOptions
tests/qtgui/fuzz-jsonwidget.cpp:37
↓ 1 callers
Method
gaussianPrimitiveExponentCoefficients
avogadro/qtplugins/qtaim/qtaimwavefunction.h:206
↓ 1 callers
Function
generateArrowGeometry
* Generate arrow geometry (cylinder shaft + cone head) for a single arrow. * Adapted from overlayaxes plugin. * * @param origin Start point of the
avogadro/rendering/arrowgeometry.cpp:103
↓ 1 callers
Method
generateConformers
avogadro/qtplugins/openbabel/obprocess.cpp:438
↓ 1 callers
Method
generateTextureHandle
avogadro/rendering/texture2d.cpp:278
↓ 1 callers
Method
getAngleValue
avogadro/qtplugins/propertytables/propertymodel.cpp:1287
↓ 1 callers
Method
getAtomBonds
avogadro/core/molecule.cpp:1782
↓ 1 callers
Method
getAtomOrders
avogadro/core/molecule.cpp:1792
↓ 1 callers
Method
getAtomsAtLayer
avogadro/core/molecule.cpp:1812
↓ 1 callers
Method
getGradCube
avogadro/core/cube.cpp:260
↓ 1 callers
Function
getInteractionType
avogadro/qtplugins/noncovalent/noncovalent.cpp:94
↓ 1 callers
Function
getOBB
Calculate the oriented bounding box to get the most significant axis base and the centroid
avogadro/qtplugins/resetview/resetview.cpp:270
↓ 1 callers
Method
getPosCube
avogadro/core/cube.cpp:299
↓ 1 callers
Method
getSave
get the saved data */
avogadro/core/layermanager.h:45
↓ 1 callers
Function
getSingleTransform
avogadro/core/spacegroups.cpp:225
↓ 1 callers
Method
getThresholds
avogadro/qtplugins/symmetry/symmetrywidget.cpp:377
↓ 1 callers
Method
getTorsionValue
avogadro/qtplugins/propertytables/propertymodel.cpp:1310
↓ 1 callers
Method
getValsCube
avogadro/core/cube.cpp:276
↓ 1 callers
Method
gradientCalls
tests/calc/energycalculatortest.cpp:121
↓ 1 callers
Method
gradientOfElectronDensityLaplacian
avogadro/qtplugins/qtaim/qtaimwavefunctionevaluator.cpp:706
↓ 1 callers
Method
hasCustomElements
avogadro/core/molecule.cpp:1629
↓ 1 callers
Function
hasDefaultPixiManifest
Check whether the plugin directory has a usable pixi-managed python
avogadro/qtgui/pythonscript.cpp:22
↓ 1 callers
Function
hasErrors
* @return True if an error is set. */
avogadro/molequeue/inputgenerator.h:584
↓ 1 callers
Function
hasErrors
* @return True if an error is set. */
avogadro/qtgui/interfacescript.h:613
↓ 1 callers
Method
hasInvalidMarks
avogadro/qtplugins/coordinateeditor/coordinatetextedit.h:28
↓ 1 callers
Function
hasMinimumRemainingBytes
avogadro/quantumio/gaussiancube.cpp:25
↓ 1 callers
Function
hasNonExecutablePixiPython
avogadro/qtgui/packagemanager.cpp:250
↓ 1 callers
Method
hasSetupWidget
avogadro/qtplugins/label/label.h:33
↓ 1 callers
Function
heap_alloc
avogadro/qtplugins/qtaim/qtaimcubature.cpp:861
↓ 1 callers
Method
hessianOfElectronDensityLaplacian
avogadro/qtplugins/qtaim/qtaimwavefunctionevaluator.cpp:959
↓ 1 callers
Function
hydrogenBondDistance
avogadro/qtgui/hydrogentools.cpp:65
↓ 1 callers
Function
initializeFramebuffer
avogadro/rendering/solidpipeline.cpp:65
↓ 1 callers
Function
initializeFramebuffers
avogadro/rendering/volumegeometry.cpp:117
↓ 1 callers
Method
initializeVelocities
Initialize velocities to Maxwell-Boltzmann distribution at target temperature velocities: 3N vector to be filled [vx0, vy0, vz0, vx1, vy1, vz1, ...] m
avogadro/qtplugins/autoopt/csvrthermostat.h:272
↓ 1 callers
Method
initializeWithMoleculeProperties
avogadro/qtplugins/qtaim/qtaimwavefunction.cpp:346
↓ 1 callers
Method
initializeWithWFNFile
avogadro/qtplugins/qtaim/qtaimwavefunction.cpp:29
↓ 1 callers
Function
interpolateData
* Interpolate data points at targetX (e.g., computed spectra) * from sourceX and sourceY. * * This function will linearly interpolate data points f
avogadro/qtplugins/spectra/spectradialog.cpp:114
↓ 1 callers
Function
interpretCustomElementName
avogadro/core/elements.cpp:55
↓ 1 callers
Function
interpretCustomElementSymbol
avogadro/core/elements.cpp:74
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