From d5d4959a97836574d80f48560146c767e63d9404 Mon Sep 17 00:00:00 2001
From: ghutchis <ghutchis@users.noreply.github.com>
Date: Sun, 19 Nov 2023 20:13:54 +0000
Subject: [PATCH] deploy: 262b82083a1b4da5697a3248bc542df856f8465e

---
 .doctrees/environment.pickle             | Bin 6684779 -> 6684779 bytes
 _images/FeBipy.png                       | Bin 260255 -> 189303 bytes
 _images/Ligand-AddCentroid.png           | Bin 237406 -> 193313 bytes
 _images/Ligand-SelectAtoms.png           | Bin 219925 -> 182810 bytes
 _images/OctIron.png                      | Bin 65472 -> 47346 bytes
 _images/Template-COD.png                 | Bin 127902 -> 65521 bytes
 _images/Template-COD2.png                | Bin 169891 -> 141047 bytes
 _images/Template-COD3.png                | Bin 171614 -> 143446 bytes
 _images/Template-COD4.png                | Bin 173575 -> 144664 bytes
 _images/Template-Ligand.png              | Bin 87918 -> 63833 bytes
 _images/Template-LigandPerpendicular.png | Bin 106463 -> 101443 bytes
 _static/FeBipy.png                       | Bin 260255 -> 189303 bytes
 _static/Ligand-AddCentroid.png           | Bin 237406 -> 193313 bytes
 _static/Ligand-SelectAtoms.png           | Bin 219925 -> 182810 bytes
 _static/OctIron.png                      | Bin 65472 -> 47346 bytes
 _static/Template-COD.png                 | Bin 127902 -> 65521 bytes
 _static/Template-COD2.png                | Bin 169891 -> 141047 bytes
 _static/Template-COD3.png                | Bin 171614 -> 143446 bytes
 _static/Template-COD4.png                | Bin 173575 -> 144664 bytes
 _static/Template-Ligand.png              | Bin 87918 -> 63833 bytes
 _static/Template-LigandPerpendicular.png | Bin 106463 -> 101443 bytes
 searchindex.js                           |   2 +-
 22 files changed, 1 insertion(+), 1 deletion(-)

diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
index bd06c541adbafff9f10b99d18186c0a656f41c8c..095870ba4f3ace75922d39cd115e932a24910716 100644
GIT binary patch
delta 480982
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"titles": ["Contributing Code", "Documenting Code", "Coding Conventions (C++)", "Thanks", "Contribute", "Coding Style (C++)", "Translations", "Class Avogadro::Core::Array", "Class Avogadro::Core::ArraySet", "Class Avogadro::Core::ArraySet::Holder", "Class Avogadro::Core::ArraySet::PlaceHolder", "Class Avogadro::Core::Atom", "Class Avogadro::Core::AtomTemplate", "Class Avogadro::Core::AtomTyper", "Class Avogadro::Core::AvoSpglib", "Class Avogadro::Core::BasisSet", "Class Avogadro::Core::Bond", "Class Avogadro::Core::BondTemplate", "Class Avogadro::Core::Color3f", "Class Avogadro::Core::CoordinateBlockGenerator", "Class Avogadro::Core::CoordinateSet", "Class Avogadro::Core::CrystalTools", "Class Avogadro::Core::Cube", "Class Avogadro::Core::Elements", "Class Avogadro::Core::GaussianSet", "Class Avogadro::Core::GaussianSetTools", "Class Avogadro::Core::Graph", "Class Avogadro::Core::Mesh", "Class Avogadro::Core::Molecule", "Class Avogadro::Core::MoleculeDeserializer", "Class Avogadro::Core::MoleculeSerializer", "Class Avogadro::Core::Mutex", "Class Avogadro::Core::NameAtomTyper", "Class Avogadro::Core::Residue", "Class Avogadro::Core::ResidueData", "Class Avogadro::Core::RingPerceiver", "Class Avogadro::Core::SharedMutex", "Class Avogadro::Core::SlaterSet", "Class Avogadro::Core::SlaterSetTools", "Class Avogadro::Core::SpaceGroups", "Class Avogadro::Core::SymbolAtomTyper", "Class Avogadro::Core::UnitCell", "Class Avogadro::Core::Variant", "Class Avogadro::Core::VariantMap", "Class Avogadro::Core::internal::ArrayRefContainer", "Class Avogadro::Io::CjsonFormat", "Class Avogadro::Io::CmlFormat", "Class Avogadro::Io::DcdFormat", "Class Avogadro::Io::FileFormat", "Class Avogadro::Io::FileFormatManager", "Class Avogadro::Io::GromacsFormat", "Class Avogadro::Io::Hdf5DataFormat", "Class Avogadro::Io::LammpsDataFormat", "Class Avogadro::Io::LammpsTrajectoryFormat", "Class Avogadro::Io::MMTFFormat", "Class Avogadro::Io::MdlFormat", "Class Avogadro::Io::OutcarFormat", "Class Avogadro::Io::PdbFormat", "Class Avogadro::Io::PoscarFormat", "Class Avogadro::Io::TrrFormat", "Class Avogadro::Io::XyzFormat", "Class Avogadro::MoleQueue::BatchJob", "Class Avogadro::MoleQueue::InputGenerator", "Class Avogadro::MoleQueue::InputGeneratorDialog", "Class Avogadro::MoleQueue::InputGeneratorWidget", "Class Avogadro::MoleQueue::MoleQueueDialog", "Class Avogadro::MoleQueue::MoleQueueManager", "Class Avogadro::MoleQueue::MoleQueueQueueListModel", "Class Avogadro::MoleQueue::MoleQueueWidget", "Class Avogadro::QtGui::BackgroundFileFormat", "Class Avogadro::QtGui::ContainerWidget", "Class Avogadro::QtGui::CustomElementDialog", "Class Avogadro::QtGui::ElementDetail", "Class Avogadro::QtGui::ElementItem", "Class Avogadro::QtGui::ElementTranslator", "Class Avogadro::QtGui::ExtensionPlugin", "Class Avogadro::QtGui::ExtensionPluginFactory", "Class Avogadro::QtGui::FileBrowseWidget", "Class Avogadro::QtGui::FileFormatDialog", "Class Avogadro::QtGui::GenericHighlighter", "Class Avogadro::QtGui::GenericHighlighter::Rule", "Class Avogadro::QtGui::HydrogenTools", "Class Avogadro::QtGui::InterfaceScript", "Class Avogadro::QtGui::InterfaceWidget", "Class Avogadro::QtGui::MeshGenerator", "Class Avogadro::QtGui::Molecule", "Class Avogadro::QtGui::MoleculeModel", "Class Avogadro::QtGui::MultiViewWidget", "Class Avogadro::QtGui::PeriodicTableScene", "Class Avogadro::QtGui::PeriodicTableView", "Class Avogadro::QtGui::PersistentAtom", "Class Avogadro::QtGui::PersistentBond", "Class Avogadro::QtGui::PythonScript", "Class Avogadro::QtGui::RWAtom", "Class Avogadro::QtGui::RWBond", "Class Avogadro::QtGui::RWMolecule", "Class Avogadro::QtGui::ScenePlugin", "Class Avogadro::QtGui::ScenePluginFactory", "Class Avogadro::QtGui::ScenePluginModel", "Class Avogadro::QtGui::ScriptLoader", "Class Avogadro::QtGui::ToolPlugin", "Class Avogadro::QtGui::ToolPluginFactory", "Class Avogadro::QtGui::ViewFactory", "Class Avogadro::QtOpenGL::ActiveObjects", "Class Avogadro::QtOpenGL::GLWidget", "Class Avogadro::QtOpenGL::QtTextRenderStrategy", "Class Avogadro::QuantumIO::GAMESSUSOutput", "Class Avogadro::QuantumIO::GUKBasisSet", "Class Avogadro::QuantumIO::GamessukOut", "Class Avogadro::QuantumIO::GaussianCube", "Class Avogadro::QuantumIO::GaussianFchk", "Class Avogadro::QuantumIO::MoldenFile", "Class Avogadro::QuantumIO::MopacAux", "Class Avogadro::QuantumIO::NWChemJson", "Class Avogadro::QuantumIO::NWChemLog", "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry", "Class Avogadro::Rendering::ArrowGeometry", "Class Avogadro::Rendering::BufferObject", "Class Avogadro::Rendering::Camera", "Class Avogadro::Rendering::Cylinder", "Class Avogadro::Rendering::CylinderGeometry", "Class Avogadro::Rendering::Drawable", "Class Avogadro::Rendering::GLRenderVisitor", "Class Avogadro::Rendering::GLRenderer", "Class Avogadro::Rendering::GeometryNode", "Class Avogadro::Rendering::GeometryVisitor", "Class Avogadro::Rendering::GroupNode", "Class Avogadro::Rendering::LineStripGeometry", "Class Avogadro::Rendering::MeshGeometry", "Class Avogadro::Rendering::Node", "Class Avogadro::Rendering::POVRayVisitor", "Class Avogadro::Rendering::Primitive", "Class Avogadro::Rendering::Scene", "Class Avogadro::Rendering::Shader", "Class Avogadro::Rendering::ShaderProgram", "Class Avogadro::Rendering::Sphere", "Class Avogadro::Rendering::SphereGeometry", "Class Avogadro::Rendering::TextLabel2D", "Class Avogadro::Rendering::TextLabel3D", "Class Avogadro::Rendering::TextLabelBase", "Class Avogadro::Rendering::TextProperties", "Class Avogadro::Rendering::TextRenderStrategy", "Class Avogadro::Rendering::Texture2D", "Class Avogadro::Rendering::TransformNode", "Class Avogadro::Rendering::VRMLVisitor", "Class Avogadro::Rendering::Visitor", "Class Avogadro::Rendering::VolumeGeometry", "Class Avogadro::TypeTraits", "Class Avogadro::TypeTraits&lt; char &gt;", "Class Avogadro::TypeTraits&lt; double &gt;", "Class Avogadro::TypeTraits&lt; float &gt;", "Class Avogadro::TypeTraits&lt; int &gt;", "Class Avogadro::TypeTraits&lt; short &gt;", "Class Avogadro::TypeTraits&lt; unsigned char &gt;", "Class Avogadro::TypeTraits&lt; unsigned int &gt;", "Class Avogadro::TypeTraits&lt; unsigned short &gt;", "Class Avogadro::VTK::VtkPlot", "Class Avogadro::VTK::vtkGLWidget", "Class vtkAvogadroActor", "Class List", "Core Classes", "Develop", "IO Classes", "MoleQueue Classes", "QtGui Classes", "Rendering Classes", "Avogadro Remote Procedure Call (RPC)", "Charges / Electrostatics", "Command Scripts", "Energy / Force Fields", "Example Plugin Script - Part 1", "Example Plugin Script - Part 2", "File Formats", "Input Generators", "Script Plugins", "Installing Script Plugins", "Script Interfaces", "VTK Classes", "License", "Avogadro: Molecular Editor and Visualization", "Table of contents", "Making a Crystal Surface Slab", "Building a Polymer Unit Cell", "Perceiving Crystall Symmetry", "Building Materials", "Building Molecule-Surface Interactions", "Reducing Crystals to a Primitive Unit Cell", "Scaling Crystal Cell Volume", "Building a Supercell", "Building a Peptide", "Building Carbon Nanotubes", "Building DNA or RNA", "Building with SMILES", "Importing from the Protein Data Bank (PDB)", "Importing Molecules by Name", "Building Molecules", "Insert Molecular Fragments", "Coloring Part of a Molecules", "Different Display Styles", "Display Types", "Drawing Molecules", "Getting Started", "Introduction", "Making Selections", "User Guide", "Build Menu", "Edit Menu", "Extension Menu", "File Menu", "Menus", "Select Menu", "View Menu", "Finding Conformers of Molecules", "Geometry Constraints", "Enabling additional force fields", "Introduction to Molecular Mechanics", "Optimizing Geometry", "Align Tool", "Auto-Optimize Tool", "Auto-Rotate Tool", "Bond-Centric Manipulate Tool", "Draw Tool", "Tools", "Manipulate Tool", "Measure Tool", "Navigate Tool", "Selection Tool", "Template Tool", "Tutorials", "Naming a 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62, 64, 68, 72, 73, 81, 82, 104, 121, 122, 125, 127, 130, 132, 144, 145, 167, 168, 169, 170, 171, 172, 173, 175, 176, 178, 182, 185, 186, 187, 202, 210, 214, 227, 229, 230, 236, 238, 242, 246, 247, 249, 255], "ultim": 0, "becom": [0, 100, 142, 255], "part": [0, 27, 90, 91, 166, 168, 173, 178, 180, 199, 207, 235, 236, 241, 242, 244, 245], "thi": [0, 1, 2, 4, 5, 7, 8, 12, 13, 15, 17, 18, 20, 21, 22, 23, 24, 26, 27, 28, 33, 37, 39, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 65, 66, 67, 68, 69, 71, 72, 73, 74, 75, 78, 79, 80, 81, 82, 84, 85, 88, 89, 92, 95, 96, 100, 103, 104, 106, 107, 109, 110, 111, 112, 113, 114, 115, 117, 118, 121, 122, 123, 124, 125, 126, 127, 128, 130, 132, 133, 134, 136, 144, 157, 158, 161, 166, 168, 169, 170, 171, 172, 173, 176, 178, 179, 181, 182, 183, 185, 186, 187, 188, 191, 197, 198, 200, 202, 203, 204, 205, 206, 207, 210, 211, 213, 214, 215, 218, 220, 221, 223, 226, 227, 230, 231, 232, 233, 236, 237, 238, 242, 243, 244, 245, 252, 254, 255], "websit": [0, 190, 192, 193, 207, 244, 245], "featur": [0, 4, 6, 103, 123, 161, 180, 181, 185, 197, 198, 203, 204, 205, 206, 207, 210, 211, 215, 218, 232, 233, 234, 240], "header": [0, 1, 5, 33, 241, 245], "export": [0, 161, 188, 209, 241, 246], "macro": [0, 95, 158], "privat": [0, 78, 242], "qt": [0, 1, 3, 5, 67, 70, 86, 87, 98, 105, 157, 164, 241, 245, 246], "namespac": [0, 1, 5, 161], "cast": [0, 3, 5, 20, 42, 75, 129, 159, 165, 218, 244], "aesthet": 0, "indent": [0, 158], "line": [0, 48, 62, 82, 83, 116, 127, 167, 168, 169, 170, 171, 172, 173, 182, 192, 220, 227, 236, 245, 246], "width": [0, 104, 118, 123, 127, 142, 159, 165, 245], "declar": [0, 1, 2, 169, 246], "variabl": [0, 65, 85, 92, 95, 170, 213, 238], "whitespac": 0, "brace": 0, "parenthes": 0, "switch": [0, 182, 185, 202, 212, 241, 245, 246], "statement": 0, "break": [0, 171], "inherit": 0, "virtual": [0, 8, 9, 10, 13, 15, 24, 28, 32, 33, 37, 40, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 75, 85, 96, 100, 101, 102, 105, 106, 109, 110, 111, 112, 113, 114, 115, 116, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 136, 137, 138, 139, 141, 144, 145], "keyword": [0, 62, 82, 173, 207, 233], "referenc": [0, 15, 65, 85], "member": [0, 8, 9, 27, 28, 42, 43, 44, 62, 82, 85, 107, 123, 126, 127, 128, 131, 158, 161, 167, 169, 172, 173, 178, 198], "file": [0, 1, 2, 4, 6, 15, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 64, 68, 69, 75, 78, 92, 106, 109, 110, 111, 112, 113, 114, 130, 144, 159, 161, 162, 163, 166, 167, 169, 173, 174, 175, 180, 181, 184, 185, 186, 188, 194, 195, 197, 198, 201, 206, 207, 209, 210, 227, 228, 232, 233, 236, 241, 242, 244, 245, 246], "name": [0, 1, 2, 15, 19, 22, 23, 24, 27, 28, 32, 33, 34, 43, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 67, 69, 72, 74, 75, 82, 95, 96, 99, 100, 102, 104, 106, 109, 110, 111, 112, 113, 114, 134, 147, 148, 149, 150, 151, 152, 153, 154, 155, 159, 160, 162, 164, 167, 168, 169, 170, 171, 172, 173, 175, 176, 178, 180, 181, 195, 197, 209, 213, 214, 227, 228, 238, 245, 246], "rule": [0, 62, 79, 82, 159, 164, 173, 248, 249, 254], "class": [0, 2, 5, 173, 236, 242, 246], "descript": [0, 4, 13, 21, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 75, 82, 95, 96, 100, 106, 109, 110, 111, 112, 113, 114, 159, 162, 163, 164, 167, 169, 172, 173, 175, 244], "function": [0, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157, 158, 161, 174, 175, 207, 215, 222, 236, 246], "us": [1, 2, 5, 7, 8, 11, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 33, 37, 38, 39, 41, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 73, 74, 75, 78, 79, 82, 83, 84, 85, 90, 91, 95, 100, 103, 104, 105, 106, 107, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 122, 123, 126, 127, 128, 131, 132, 134, 136, 138, 139, 140, 142, 157, 161, 164, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 180, 181, 182, 183, 185, 186, 190, 191, 193, 194, 198, 200, 202, 203, 204, 205, 207, 209, 210, 212, 214, 215, 217, 218, 220, 221, 224, 225, 227, 228, 229, 234, 236, 237, 238, 241, 242, 244, 245, 246, 247, 249, 251, 252, 253, 254, 255, 256, 257], "gener": [1, 2, 6, 13, 19, 20, 23, 24, 27, 28, 39, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 64, 81, 83, 84, 92, 95, 103, 104, 106, 109, 110, 111, 112, 113, 114, 139, 141, 157, 161, 168, 174, 175, 176, 180, 181, 188, 190, 200, 203, 209, 210, 211, 215, 218, 221, 234, 236, 241, 242, 243, 244, 245, 246], "javadoc": 1, "thei": [1, 2, 4, 6, 13, 51, 62, 64, 82, 84, 115, 136, 173, 175, 176, 178, 185, 189, 215, 218, 227, 238], "go": [1, 5, 75, 81, 100, 191, 193, 197, 213, 214, 218, 223, 238], "next": [1, 62, 82, 139, 169, 176, 182, 197, 212, 231, 234, 236], "all": [1, 3, 4, 5, 7, 8, 12, 21, 22, 23, 24, 26, 27, 28, 41, 48, 49, 51, 62, 65, 68, 75, 78, 81, 82, 89, 92, 95, 99, 103, 104, 121, 124, 126, 127, 128, 129, 132, 143, 145, 159, 161, 162, 165, 168, 171, 173, 175, 178, 181, 183, 193, 197, 198, 200, 205, 209, 213, 215, 220, 221, 223, 227, 230, 232, 234, 237, 238, 242, 243, 249, 252], "should": [1, 2, 5, 8, 20, 22, 27, 28, 39, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 68, 72, 73, 75, 82, 84, 85, 89, 90, 91, 95, 96, 100, 104, 106, 109, 110, 111, 112, 113, 114, 117, 121, 123, 133, 134, 167, 168, 169, 172, 173, 175, 176, 178, 182, 202, 205, 212, 214, 227, 238, 242, 246, 253], "minimum": [1, 22, 28, 41, 49, 62, 82, 84, 176, 178, 212, 246], "brief": [1, 175], "one": [1, 2, 5, 13, 15, 19, 22, 24, 26, 27, 37, 48, 62, 75, 78, 82, 85, 95, 115, 117, 120, 134, 136, 168, 173, 178, 181, 182, 190, 191, 192, 198, 202, 207, 211, 213, 220, 227, 236, 246], "two": [1, 15, 26, 75, 84, 142, 166, 167, 171, 182, 186, 202, 211, 213, 217, 241, 242, 244, 245, 246, 251, 255, 257], "sentenc": 1, "explain": 1, "what": [1, 28, 43, 85, 95, 180, 197, 207, 211, 225], "intend": [1, 23, 51, 172, 178, 254], "purpos": [1, 2, 5, 51, 65, 115, 126, 136, 167, 178, 207], "i": [1, 2, 3, 4, 5, 7, 11, 12, 13, 14, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26, 27, 28, 32, 33, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 72, 73, 75, 78, 81, 82, 84, 85, 88, 89, 90, 91, 92, 93, 94, 95, 96, 100, 102, 103, 104, 106, 107, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 121, 123, 124, 126, 127, 128, 129, 132, 133, 134, 136, 138, 142, 145, 157, 158, 159, 160, 161, 164, 166, 167, 168, 169, 170, 171, 172, 173, 175, 176, 178, 179, 181, 182, 183, 185, 186, 187, 188, 191, 192, 193, 197, 198, 200, 202, 203, 204, 205, 206, 207, 208, 210, 211, 212, 213, 214, 215, 217, 218, 220, 221, 223, 224, 225, 226, 227, 229, 231, 232, 234, 236, 237, 238, 242, 243, 244, 245, 246, 249, 252, 253, 254, 255, 257], "goe": [1, 5, 62, 82, 173, 238], "here": [1, 62, 81, 82, 166, 170, 171, 176, 178, 181, 182, 183, 185, 186, 187, 188, 190, 191, 207, 213, 230, 254, 255], "void": [1, 5, 7, 8, 12, 13, 15, 17, 18, 19, 20, 22, 24, 25, 26, 27, 28, 31, 33, 35, 36, 37, 39, 41, 42, 43, 44, 48, 51, 57, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 75, 77, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 95, 96, 98, 100, 103, 104, 105, 107, 108, 110, 112, 114, 115, 116, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 144, 145, 157, 158], "dosometh": [1, 5], "overview": [1, 5], "add": [1, 6, 22, 24, 26, 27, 28, 33, 37, 48, 49, 62, 79, 80, 81, 82, 85, 95, 96, 100, 104, 115, 116, 120, 124, 126, 127, 128, 136, 157, 159, 161, 164, 175, 176, 182, 187, 188, 207, 209, 211, 213, 215, 226, 227, 236, 238, 241, 242, 243, 244, 245, 246, 247, 250, 257], "path": [1, 48, 51, 62, 63, 64, 72, 73, 75, 78, 82, 83, 92, 99, 166, 168, 170, 173, 175, 176, 216, 236, 238, 242, 244, 245, 246], "user": [1, 3, 4, 23, 28, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 63, 64, 65, 68, 75, 78, 83, 84, 95, 96, 100, 104, 106, 109, 110, 111, 112, 113, 114, 162, 167, 168, 169, 170, 171, 172, 175, 176, 211, 237, 238, 242, 243, 244, 245, 246], "appropri": [1, 5, 11, 16, 51, 62, 74, 82, 168, 170, 173, 176, 202, 238, 244], "point": [1, 5, 22, 41, 43, 63, 64, 71, 78, 83, 84, 104, 115, 118, 120, 121, 124, 128, 132, 134, 136, 137, 138, 140, 167, 170, 185, 205, 211, 217, 227, 230, 238, 245, 246, 247], "out": [1, 8, 15, 28, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 73, 82, 92, 106, 109, 110, 111, 112, 113, 114, 118, 124, 126, 176, 178, 182, 183, 202, 204, 213, 215, 219, 225, 235, 236, 246, 254], "altern": [1, 169], "similar": [1, 19, 95, 173, 178, 198, 202, 227], "ideal": [1, 14], "give": [1, 4, 7, 8, 20, 23, 39, 48, 118, 171, 178, 211, 246, 257], "some": [1, 4, 23, 28, 62, 64, 82, 85, 95, 115, 136, 161, 166, 167, 171, 173, 175, 176, 181, 183, 186, 198, 243, 245, 246, 252, 254, 255], "simpl": [1, 23, 31, 32, 36, 39, 40, 50, 62, 82, 176, 188, 198, 205, 238, 249], "exampl": [1, 4, 19, 117, 134, 161, 167, 168, 169, 172, 173, 178, 182, 183, 188, 198, 202, 206, 207, 210, 211, 214, 216, 220, 224, 227, 231, 236, 238, 241, 245, 248, 249], "demonstr": [1, 198, 210], "core": [1, 2, 3, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 69, 82, 84, 85, 95, 106, 109, 110, 111, 112, 113, 114, 115, 116, 117, 121, 123, 124, 127, 128, 134, 136, 139, 142, 157, 159, 161, 173, 234, 244], "simplest": 1, "wai": [1, 85, 95, 178, 182, 188, 197, 203, 205, 207, 214, 236, 237], "possibl": [1, 5, 21, 22, 49, 84, 171, 178, 204, 238], "molequeu": [1, 2, 82, 159, 166, 173, 238, 241], "jsonrpcclient": 1, "h": [1, 2, 5, 19, 24, 49, 61, 63, 64, 65, 66, 67, 68, 71, 74, 76, 78, 82, 83, 89, 92, 98, 105, 107, 115, 116, 118, 120, 122, 125, 127, 141, 159, 160, 161, 167, 173, 178, 183, 185, 209, 215, 241, 245, 247, 253, 255, 257], "client": [1, 66, 159, 163, 178], "The": [1, 5, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 72, 73, 74, 75, 76, 78, 79, 80, 81, 82, 83, 84, 85, 87, 89, 90, 91, 92, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 106, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 132, 134, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 158, 161, 162, 164, 167, 168, 169, 171, 172, 173, 175, 176, 178, 181, 182, 185, 187, 189, 190, 191, 196, 197, 198, 200, 202, 203, 204, 205, 206, 207, 208, 210, 211, 213, 214, 215, 217, 218, 219, 220, 223, 224, 225, 226, 227, 229, 231, 236, 238, 247], "submit": [1, 4, 61, 63, 64, 65, 68, 159, 163, 175, 182, 185], "call": [1, 7, 12, 13, 17, 18, 25, 27, 48, 51, 62, 63, 67, 68, 69, 72, 73, 75, 82, 84, 88, 89, 92, 95, 100, 104, 123, 127, 128, 134, 161, 162, 168, 169, 170, 171, 172, 173, 176, 204, 236, 238, 241, 244, 246, 255], "an": [1, 2, 4, 5, 11, 13, 14, 17, 18, 19, 22, 23, 24, 26, 27, 28, 31, 33, 36, 37, 39, 42, 43, 48, 49, 51, 61, 62, 64, 65, 67, 68, 69, 78, 79, 82, 83, 84, 85, 88, 89, 90, 91, 92, 95, 103, 104, 105, 107, 115, 136, 137, 141, 157, 158, 161, 162, 167, 168, 169, 171, 172, 173, 175, 176, 178, 182, 183, 185, 188, 189, 190, 193, 197, 198, 200, 202, 203, 207, 210, 211, 212, 213, 216, 217, 218, 219, 220, 221, 225, 226, 227, 231, 232, 233, 236, 237, 238, 244, 245, 246, 253, 254, 255, 257], "rpc": [1, 65, 68, 161, 241], "server": [1, 4, 61, 65, 66, 68, 92, 166, 229], "json": [1, 45, 62, 65, 75, 82, 83, 100, 113, 161, 166, 167, 168, 169, 170, 171, 172, 173, 175, 176, 241, 246], "2": [1, 5, 15, 17, 19, 28, 62, 65, 82, 84, 132, 142, 159, 160, 166, 169, 173, 176, 180, 182, 185, 190, 193, 200, 209, 212, 222, 224, 235, 236, 237, 238, 241, 244, 245, 247, 248, 253, 254, 255, 256], "0": [1, 5, 8, 10, 13, 14, 15, 18, 19, 21, 23, 26, 28, 39, 41, 43, 48, 62, 65, 72, 73, 75, 82, 95, 96, 100, 101, 102, 105, 118, 132, 134, 138, 140, 141, 142, 159, 160, 166, 167, 169, 171, 173, 175, 176, 179, 182, 185, 193, 200, 204, 218, 234, 236, 240, 243, 247, 252, 253, 257], "author": [1, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 47, 48, 49, 51, 53, 55, 57, 58, 59, 60, 62, 70, 74, 75, 76, 82, 84, 86, 87, 89, 97, 98, 100, 101, 102, 104, 113, 115, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158, 168, 173, 175, 178], "marcu": [1, 3, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 48, 49, 55, 70, 75, 76, 84, 86, 87, 89, 97, 98, 102, 104, 113, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158], "d": [1, 3, 7, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 48, 49, 55, 62, 70, 75, 76, 82, 84, 86, 87, 89, 92, 97, 98, 102, 104, 107, 113, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158, 159, 160, 178, 242, 244, 245], "hanwel": [1, 3, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 48, 49, 55, 70, 75, 76, 84, 86, 87, 89, 97, 98, 102, 104, 113, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158], "provid": [1, 13, 14, 18, 21, 22, 24, 25, 27, 28, 31, 36, 38, 41, 43, 51, 61, 62, 63, 64, 65, 66, 67, 68, 69, 74, 79, 82, 83, 85, 90, 91, 102, 103, 104, 118, 121, 123, 126, 129, 139, 145, 161, 167, 169, 170, 173, 175, 178, 186, 197, 198, 200, 203, 204, 205, 206, 207, 208, 211, 218, 221, 226, 231, 233, 236, 246], "To": [1, 11, 16, 51, 63, 65, 74, 168, 171, 178, 181, 202, 209, 214, 219, 220, 238], "creat": [1, 12, 17, 19, 21, 26, 28, 33, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 66, 78, 82, 83, 85, 90, 91, 95, 102, 104, 106, 107, 109, 110, 111, 112, 113, 114, 117, 130, 133, 134, 144, 169, 170, 173, 175, 176, 178, 182, 184, 187, 189, 198, 201, 205, 206, 208, 209, 211, 216, 222, 230, 231, 232, 236, 238, 242, 244, 246, 247, 250, 251, 252, 253, 257], "connect": [1, 26, 61, 66, 68, 84, 95, 127, 166, 171, 178, 229, 230, 245], "method": [1, 5, 12, 17, 21, 23, 28, 42, 48, 51, 62, 63, 65, 67, 75, 78, 82, 84, 85, 90, 91, 95, 100, 102, 104, 117, 118, 134, 158, 167, 169, 173, 215, 216, 236, 241, 244, 246], "follow": [1, 5, 19, 62, 82, 92, 142, 167, 168, 169, 170, 171, 172, 173, 176, 178, 185, 188, 213, 214, 238], "done": [1, 13, 24, 37, 39, 65, 117, 123, 133, 159, 163, 169, 171, 218, 232], "new": [1, 2, 4, 5, 6, 7, 12, 17, 26, 27, 28, 33, 39, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 66, 68, 75, 79, 81, 82, 89, 92, 95, 100, 102, 105, 106, 109, 110, 111, 112, 113, 114, 127, 128, 141, 158, 159, 166, 169, 171, 172, 174, 177, 180, 181, 189, 190, 196, 200, 202, 204, 205, 209, 210, 214, 217, 218, 222, 232, 241, 242, 244, 245, 246, 247], "connecttoserv": 1, "myrpcserv": 1, "qjsonobject": [1, 61, 62, 82], "emptyrequest": 1, "qlatin1str": 1, "listqueu": 1, "sendrequest": 1, "endcod": 1, "signal": [1, 2, 61, 66, 67, 68, 69, 70, 75, 77, 82, 84, 85, 86, 87, 88, 89, 92, 95, 96, 98, 100, 103, 104, 157], "order": [1, 7, 13, 17, 21, 28, 62, 75, 79, 82, 85, 89, 92, 95, 103, 105, 123, 133, 134, 142, 159, 160, 167, 168, 171, 173, 176, 198, 200, 214, 221, 224, 227, 230, 238, 242, 246, 252], "act": [1, 95, 171, 238], "result": [1, 5, 12, 13, 18, 21, 25, 38, 62, 65, 68, 82, 83, 105, 124, 134, 141, 161, 168, 171, 172, 176, 178, 181, 182, 183, 230, 238, 253, 255, 256, 257], "notif": 1, "error": [1, 12, 48, 49, 51, 61, 63, 65, 68, 69, 78, 92, 104, 117, 123, 133, 134, 142, 159, 162, 163, 164, 165, 178, 244, 245, 246, 253], "receiv": [1, 61, 82, 178], "respons": [1, 3, 61, 87, 95, 123, 170, 171, 246], "set": [1, 12, 14, 15, 17, 18, 21, 22, 24, 25, 26, 27, 28, 33, 37, 38, 39, 41, 42, 43, 48, 51, 61, 62, 63, 64, 65, 68, 69, 73, 75, 78, 79, 80, 82, 84, 90, 91, 92, 95, 96, 100, 103, 104, 107, 116, 118, 121, 123, 126, 127, 128, 129, 132, 133, 134, 136, 140, 146, 157, 158, 159, 160, 161, 164, 166, 167, 168, 170, 173, 178, 181, 182, 183, 186, 187, 190, 197, 198, 207, 209, 215, 216, 218, 238, 241, 243, 244, 246, 247], "public": [1, 2, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157, 158, 242], "qobject": [1, 61, 62, 66, 67, 69, 74, 75, 79, 82, 84, 85, 86, 88, 92, 95, 96, 98, 99, 100, 101, 103], "end": [1, 2, 5, 7, 28, 43, 81, 95, 115, 116, 120, 121, 124, 130, 136, 144, 159, 160, 165, 182, 185, 197, 219, 220], "complet": [1, 27, 51, 61, 65, 68, 84, 117, 127, 163, 167, 168, 175, 185], "constructor": [1, 7, 15, 18, 24, 27, 28, 37, 62, 67, 72, 73, 82, 84, 85, 88, 89, 92], "more": [1, 2, 5, 24, 27, 37, 48, 62, 75, 82, 85, 95, 103, 104, 105, 115, 120, 123, 126, 134, 136, 161, 168, 172, 173, 174, 175, 178, 190, 197, 198, 203, 207, 210, 211, 213, 214, 215, 218, 227, 231, 236, 237, 241, 242, 245, 246, 255], "construct": [1, 18, 19, 61, 64, 79, 83, 89, 95, 202, 205], "describ": [1, 13, 15, 62, 68, 82, 117, 167, 169, 172, 173, 178], "paramet": [1, 7, 13, 14, 15, 18, 21, 22, 24, 25, 27, 28, 32, 37, 38, 40, 41, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 63, 64, 65, 67, 68, 74, 75, 78, 81, 83, 84, 85, 89, 90, 91, 92, 95, 100, 102, 105, 106, 109, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 124, 126, 127, 128, 129, 134, 136, 139, 141, 142, 168, 169, 188, 207, 213, 215, 218, 232, 245, 252], "input": [1, 8, 13, 21, 23, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 64, 83, 84, 92, 95, 100, 104, 106, 109, 110, 111, 112, 113, 114, 130, 144, 157, 161, 162, 167, 168, 169, 172, 174, 175, 176, 180, 182, 192, 207, 236, 241, 242, 243, 245, 246], "job": [1, 61, 62, 63, 64, 65, 68, 82, 173], "param": [1, 166], "filenam": [1, 48, 49, 51, 62, 69, 77, 78, 82, 108, 159, 162, 163, 164, 166, 169, 173, 175, 246], "appear": [1, 62, 78, 82, 95, 173, 175, 181, 188, 207, 227], "work": [1, 3, 4, 6, 24, 103, 168, 178, 182, 190, 193, 204, 207, 210, 213, 236, 237, 238, 245, 246], "directori": [1, 29, 30, 78, 156, 161, 238, 242], "content": [1, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 82, 84, 104, 106, 109, 110, 111, 112, 113, 114, 115, 116, 120, 121, 127, 128, 136, 139, 157, 166, 173, 178], "specifi": [1, 13, 18, 19, 21, 22, 25, 27, 28, 33, 38, 48, 49, 51, 64, 79, 83, 85, 90, 91, 92, 95, 104, 124, 126, 127, 128, 129, 134, 142, 167, 169, 170, 171, 172, 176, 178, 181, 183, 185, 186, 210, 227], "return": [1, 5, 8, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 72, 73, 74, 75, 78, 79, 81, 82, 84, 85, 87, 89, 90, 91, 92, 95, 96, 99, 100, 102, 103, 104, 106, 107, 109, 110, 111, 112, 113, 114, 115, 117, 118, 120, 121, 123, 124, 126, 127, 128, 129, 134, 136, 142, 158, 167, 170, 171, 205, 229, 250], "true": [1, 5, 8, 12, 14, 15, 17, 21, 24, 25, 26, 27, 28, 31, 36, 37, 38, 39, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 69, 75, 82, 84, 85, 90, 91, 92, 95, 96, 100, 104, 106, 107, 109, 110, 111, 112, 113, 114, 121, 124, 126, 129, 134, 142, 159, 164, 167, 168, 169, 170, 171, 176], "wa": [1, 27, 28, 61, 62, 65, 68, 69, 73, 75, 82, 84, 85, 100, 104, 124, 126, 173, 186, 188, 197, 202, 204, 231, 234, 236, 242], "successfulli": [1, 51, 61, 62, 65, 66, 75, 82, 84, 238, 245], "fals": [1, 5, 14, 15, 21, 24, 25, 27, 28, 31, 36, 37, 38, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 75, 82, 84, 85, 95, 96, 100, 104, 106, 109, 110, 111, 112, 113, 114, 121, 124, 126, 129, 134, 159, 164, 167, 169, 171, 173], "otherwis": [1, 14, 15, 21, 24, 25, 28, 37, 38, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 65, 67, 68, 75, 82, 95, 100, 106, 109, 110, 111, 112, 113, 114, 126, 172, 173, 178, 212, 229], "bool": [1, 7, 8, 12, 14, 15, 17, 21, 22, 24, 25, 26, 27, 28, 31, 33, 36, 37, 38, 39, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 75, 77, 82, 84, 85, 86, 90, 91, 92, 95, 96, 98, 99, 100, 104, 105, 106, 107, 109, 110, 111, 112, 113, 114, 117, 121, 123, 124, 126, 129, 131, 132, 133, 134, 140, 142, 157, 158, 159, 160], "setinputfil": 1, "const": [1, 2, 5, 7, 8, 9, 10, 12, 13, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 72, 73, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 89, 90, 91, 92, 95, 96, 98, 99, 100, 101, 102, 103, 104, 105, 106, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 144, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157], "qstring": [1, 2, 61, 62, 63, 64, 65, 67, 68, 69, 74, 75, 77, 78, 79, 80, 82, 83, 87, 92, 95, 96, 99, 100, 101, 102, 104, 108], "don": [2, 5, 68, 218, 242, 246], "t": [2, 5, 7, 8, 20, 37, 42, 44, 68, 129, 142, 147, 178, 183, 185, 193, 197, 207, 218, 242, 243, 246], "except": [2, 5, 167, 169, 178, 246], "assert": [2, 178], "product": [2, 197, 255], "never": [2, 169, 178], "crash": [2, 62, 82, 168, 173, 234, 236, 242, 244, 245, 246], "prefer": [2, 49, 62, 82, 134, 167, 171, 173, 192, 205, 207, 212, 245], "solut": 2, "from": [2, 3, 7, 15, 18, 21, 22, 23, 24, 26, 27, 28, 29, 30, 33, 37, 39, 43, 48, 49, 51, 61, 62, 65, 67, 68, 69, 75, 78, 81, 82, 83, 84, 85, 90, 91, 95, 100, 104, 107, 115, 116, 118, 120, 121, 124, 126, 127, 128, 129, 134, 136, 137, 138, 156, 158, 161, 166, 168, 169, 171, 172, 173, 174, 175, 176, 178, 180, 181, 182, 183, 186, 187, 189, 190, 192, 195, 197, 198, 200, 202, 204, 206, 207, 208, 211, 213, 214, 217, 219, 220, 221, 227, 230, 231, 232, 233, 234, 236, 237, 238, 239, 241, 242, 243, 244, 245, 246, 249, 254], "librari": [2, 4, 51, 103, 142, 175, 181, 227, 238, 242, 246], "over": [2, 182, 186, 192, 193, 196, 218, 227, 229, 234, 236, 241, 242], "boost": [2, 238], "depend": [2, 3, 105, 171, 181, 198, 207, 218, 238, 241, 247, 254], "In": [2, 6, 27, 62, 82, 84, 168, 171, 173, 178, 182, 185, 200, 204, 214, 221, 230, 236, 238, 239, 247], "11": [2, 31, 178, 182], "17": [2, 36, 238], "where": [2, 5, 18, 22, 23, 24, 26, 27, 37, 62, 72, 73, 82, 104, 161, 166, 170, 171, 173, 178, 183, 194, 202, 211, 215, 226, 227, 231, 236, 238, 246, 255], "necessari": [2, 5, 7, 96, 178, 211, 214, 218], "offer": [2, 3, 95, 173, 178, 204, 237], "avo_overrid": 2, "avo_fin": 2, "defin": [2, 41, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 82, 87, 106, 109, 110, 111, 112, 113, 114, 115, 121, 136, 140, 141, 142, 168, 170, 173, 178, 181, 182, 185, 205, 227, 236], "overrid": [2, 24, 28, 32, 37, 40, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 70, 71, 72, 73, 75, 76, 77, 79, 82, 83, 84, 85, 86, 87, 88, 89, 92, 95, 96, 97, 98, 99, 100, 104, 105, 106, 109, 110, 111, 112, 113, 114, 115, 116, 120, 122, 124, 125, 126, 127, 128, 130, 136, 137, 138, 139, 143, 144, 146, 158, 173, 245], "final": [2, 61, 95, 168, 171, 190, 197, 246], "minim": [2, 62, 82, 140, 173, 190], "third": [2, 182, 238], "parti": [2, 178, 238], "think": [2, 167, 237], "carefulli": [2, 75], "befor": [2, 5, 12, 17, 24, 37, 51, 62, 66, 82, 85, 92, 95, 107, 176, 178, 187, 197, 212, 213, 218, 227, 232, 238, 246], "ad": [2, 6, 24, 26, 28, 33, 37, 48, 61, 62, 81, 82, 85, 102, 120, 124, 126, 127, 128, 159, 164, 176, 188, 189, 190, 198, 200, 214, 221, 227, 229, 236, 241, 246], "templat": [2, 6, 7, 8, 9, 12, 13, 17, 20, 42, 44, 62, 64, 65, 68, 82, 90, 91, 117, 129, 134, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 173, 222, 242, 246], "sens": [2, 68], "alwai": [2, 5, 68, 174, 178, 212, 242, 244, 245], "form": [2, 14, 26, 83, 95, 104, 127, 167, 168, 169, 172, 173, 178, 197, 213, 215, 242, 244, 245, 255], "project": [2, 4, 5, 29, 30, 118, 138, 156, 159, 165, 182, 185, 206, 209, 237, 238, 242, 246], "someth": [2, 84, 100, 170, 204], "type": [2, 5, 7, 8, 9, 10, 12, 13, 15, 17, 18, 20, 21, 22, 24, 25, 28, 32, 33, 37, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 67, 71, 75, 77, 78, 81, 82, 85, 89, 90, 91, 95, 96, 99, 102, 103, 106, 107, 109, 110, 111, 112, 113, 114, 117, 118, 121, 124, 126, 129, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 158, 159, 160, 165, 168, 170, 172, 173, 174, 175, 176, 180, 181, 189, 190, 191, 194, 197, 200, 202, 203, 205, 207, 209, 210, 213, 214, 217, 221, 225, 226, 227, 230, 231, 236, 242, 249], "myclass": 2, "sourc": [2, 3, 5, 84, 133, 159, 161, 165, 183, 204, 237, 239, 241, 245], "special": [2, 75, 178], "first": [2, 7, 19, 22, 23, 24, 27, 28, 44, 51, 62, 65, 68, 79, 82, 84, 85, 95, 104, 127, 128, 142, 168, 169, 173, 182, 187, 202, 207, 210, 231, 245], "myapihead": 2, "our": [2, 3, 6, 115, 116, 120, 121, 124, 126, 127, 128, 129, 136, 137, 138, 167, 178, 183, 190, 237, 255], "molecul": [2, 11, 12, 13, 14, 15, 16, 17, 19, 21, 22, 25, 27, 32, 33, 35, 38, 39, 40, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 64, 69, 71, 75, 81, 86, 90, 91, 95, 96, 100, 103, 104, 106, 109, 110, 111, 112, 113, 114, 121, 131, 157, 159, 160, 161, 164, 165, 166, 167, 168, 169, 171, 177, 180, 181, 182, 191, 192, 196, 199, 201, 202, 203, 205, 206, 209, 210, 213, 215, 216, 217, 218, 219, 220, 222, 223, 225, 226, 227, 228, 231, 233, 234, 236, 237, 241, 242, 244, 246, 247, 249, 250, 251, 252, 254, 255, 256, 257], "differ": [2, 4, 22, 28, 42, 43, 85, 99, 176, 178, 180, 199, 200, 214, 215, 221, 230, 236, 247, 252, 253, 254], "modul": [2, 170, 175, 214, 236, 238], "qtcore": 2, "vector": [2, 7, 18, 20, 21, 22, 24, 26, 27, 28, 33, 34, 35, 37, 39, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 81, 84, 95, 106, 107, 109, 110, 111, 112, 113, 114, 117, 118, 120, 124, 134, 142, 182, 183, 233], "stl": [2, 7], "do": [2, 5, 12, 17, 84, 95, 122, 125, 130, 134, 144, 145, 171, 172, 178, 183, 190, 200, 202, 214, 221, 238, 241, 246, 247, 249], "avogadrorenderingexport": 2, "ar": [2, 3, 4, 5, 6, 13, 14, 15, 18, 21, 23, 24, 25, 26, 28, 37, 39, 41, 48, 49, 51, 61, 62, 63, 64, 65, 66, 67, 68, 75, 78, 79, 80, 81, 82, 84, 92, 95, 103, 104, 115, 117, 120, 121, 124, 128, 134, 136, 140, 142, 161, 167, 168, 169, 172, 173, 174, 175, 176, 178, 181, 185, 187, 200, 202, 203, 211, 212, 214, 217, 218, 220, 221, 224, 226, 227, 229, 236, 237, 238, 239, 241, 242, 244, 245, 246, 249, 252, 257], "denot": [2, 121, 129], "_p": 2, "camel": [2, 5], "case": [2, 5, 15, 24, 37, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 65, 67, 68, 72, 73, 82, 84, 106, 109, 110, 111, 112, 113, 114, 166, 169, 171, 173, 178, 197, 200, 210, 220, 221, 244, 245, 246, 255], "qtgui": [2, 28, 62, 63, 64, 103, 104, 157, 159, 161], "instead": [2, 39, 75, 167, 168, 169, 227, 245], "being": [2, 5, 15, 24, 27, 48, 84, 90, 91, 104, 120, 124, 157, 158, 198, 218, 220, 225, 238, 254], "wrong": [2, 5, 242], "qdialog": [2, 63, 65, 71], "correct": [2, 5, 49, 62, 82, 123, 126, 173, 190, 238, 246, 252], "open": [2, 3, 4, 5, 48, 51, 65, 68, 75, 78, 159, 161, 162, 163, 166, 169, 181, 182, 184, 185, 186, 187, 193, 198, 201, 204, 207, 209, 211, 229, 232, 233, 236, 237, 238, 241, 243, 244, 245, 246, 247], "chemistri": [2, 3, 4, 5, 204, 230, 232, 233, 237, 238, 241, 254], "nest": [2, 190], "everyth": [2, 206, 210, 217], "insid": [2, 5, 175, 238], "mongochem": [2, 246], "contain": [2, 5, 7, 8, 12, 15, 17, 18, 20, 21, 22, 24, 26, 27, 28, 33, 37, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 65, 67, 68, 70, 75, 78, 82, 86, 87, 90, 91, 92, 95, 98, 104, 106, 109, 110, 111, 112, 113, 114, 115, 117, 120, 124, 126, 130, 132, 134, 136, 142, 144, 146, 158, 159, 160, 167, 168, 169, 171, 172, 173, 175, 212, 214, 238, 245], "most": [2, 15, 61, 62, 72, 73, 75, 78, 82, 125, 126, 164, 168, 173, 178, 204, 205, 207, 211, 215, 218, 230, 231, 236, 238], "overspecifi": 2, "e": [2, 5, 19, 26, 27, 28, 33, 37, 43, 48, 62, 64, 74, 75, 82, 84, 85, 88, 89, 92, 95, 100, 132, 134, 138, 142, 166, 167, 168, 169, 172, 173, 175, 176, 178, 181, 185, 190, 192, 193, 200, 212, 221, 227, 229, 233, 234, 236, 238, 241, 242, 245, 246], "doesn": [2, 193, 197, 218], "slot": [2, 61, 62, 63, 65, 66, 68, 69, 71, 75, 77, 82, 85, 86, 87, 88, 89, 92, 95, 98, 100, 103, 104, 157], "moc": 2, "often": [2, 183, 215], "littl": 2, "help": [2, 3, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 106, 109, 110, 111, 112, 113, 114, 161, 167, 169, 172, 204, 205, 215, 231, 236, 237, 242, 244, 245, 254], "onli": [2, 5, 15, 21, 23, 28, 43, 51, 62, 65, 68, 81, 82, 85, 95, 104, 117, 121, 124, 133, 167, 168, 169, 171, 172, 173, 178, 190, 197, 198, 202, 207, 210, 214, 215, 218, 220, 230, 236, 238, 243, 244, 245, 246, 254, 257], "specif": [2, 11, 16, 19, 28, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 82, 106, 109, 110, 111, 112, 113, 114, 159, 160, 171, 172, 173, 182, 197, 207, 210, 213, 215, 217, 218, 219, 222, 231, 241, 246], "symbol": [2, 19, 23, 39, 40, 72, 73, 159, 160, 173, 200, 221, 244], "avoid": [2, 5, 22, 84, 178, 238, 245, 246, 255], "static_cast": 2, "dynamic_cast": [2, 129], "const_cast": 2, "reinterpret_cast": [2, 5], "For": [2, 4, 5, 15, 19, 23, 51, 61, 95, 134, 161, 167, 169, 170, 171, 172, 173, 176, 178, 182, 188, 191, 198, 204, 206, 207, 210, 211, 213, 214, 218, 220, 223, 224, 227, 238, 249, 256], "deriv": [2, 15, 20, 21, 25, 38, 48, 85, 100, 104, 126, 158, 178, 230, 249, 250, 254], "qobject_cast": 2, "enum": [2, 15, 19, 21, 22, 24, 33, 37, 39, 42, 48, 51, 61, 65, 67, 77, 78, 81, 85, 95, 96, 107, 117, 126, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155], "": [2, 12, 13, 17, 19, 21, 24, 26, 28, 37, 41, 42, 43, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 65, 75, 79, 80, 81, 82, 84, 85, 95, 104, 106, 107, 109, 110, 111, 112, 113, 114, 118, 121, 129, 142, 157, 159, 160, 162, 166, 168, 169, 170, 172, 173, 178, 180, 183, 190, 200, 205, 207, 211, 213, 214, 216, 217, 218, 219, 220, 221, 225, 230, 231, 236, 238, 241, 246, 248, 254], "constant": [2, 23, 84, 207], "static": [2, 14, 21, 23, 28, 39, 41, 48, 49, 61, 65, 66, 68, 71, 74, 78, 81, 84, 99, 103, 116, 127, 128, 147, 148, 149, 150, 151, 152, 153, 154, 155, 158, 215], "int": [2, 5, 12, 15, 17, 18, 21, 22, 24, 25, 27, 28, 33, 34, 37, 38, 41, 42, 44, 48, 51, 61, 62, 65, 67, 68, 72, 73, 74, 75, 79, 81, 82, 84, 85, 86, 88, 89, 92, 95, 98, 104, 105, 107, 118, 123, 127, 128, 134, 140, 141, 142, 158, 159, 160, 171], "verbos": 2, "argument": [2, 28, 43, 62, 65, 82, 85, 167, 168, 169, 171, 172, 173, 238], "id": [2, 26, 27, 28, 33, 49, 61, 65, 68, 85, 90, 91, 95, 115, 119, 131, 135, 136, 166, 238, 242], "show": [2, 28, 65, 78, 89, 181, 185, 187, 190, 191, 202, 207, 220, 229, 230, 236, 245], "autocomplet": 2, "It": [2, 14, 15, 18, 21, 24, 27, 28, 37, 43, 49, 62, 81, 82, 85, 95, 121, 168, 170, 171, 173, 194, 202, 204, 208, 214, 234, 236, 237, 238], "look": [2, 5, 49, 118, 170, 171, 175, 183, 202, 211, 236, 238], "better": [2, 4, 204, 212, 218, 236, 237, 246], "poor": 2, "peopl": [2, 204], "guess": [2, 23], "abbrevi": [2, 5], "ambigu": 2, "can": [2, 7, 13, 20, 21, 23, 25, 27, 28, 38, 48, 49, 51, 61, 62, 64, 65, 66, 67, 68, 75, 78, 81, 82, 84, 85, 90, 91, 95, 100, 103, 115, 121, 130, 132, 133, 134, 136, 144, 157, 158, 161, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 178, 182, 183, 185, 186, 187, 188, 189, 190, 191, 193, 194, 196, 197, 198, 200, 202, 203, 204, 205, 206, 207, 210, 211, 213, 214, 215, 217, 218, 219, 220, 221, 225, 226, 227, 230, 231, 232, 236, 237, 238, 239, 241, 242, 244, 245], "afford": 2, "few": [2, 175, 190, 194, 234, 236, 246], "extra": [2, 62, 82, 168, 173, 182], "byte": [2, 51, 105, 141], "like": [3, 15, 24, 37, 61, 65, 78, 162, 166, 169, 170, 171, 172, 190, 211, 212, 236, 237, 238, 242, 243, 244, 245, 246, 254], "mani": [3, 24, 37, 161, 167, 204, 207, 220, 223, 227, 234, 235, 236, 241, 242, 243, 244, 245, 246], "fundament": 3, "commun": [3, 4, 66, 166, 178], "aim": [3, 230], "develop": [3, 4, 204, 230, 234, 236, 237, 241, 242, 244, 245], "contributor": [3, 234, 241, 242, 243, 244, 245, 246], "alik": [3, 179], "hope": 3, "build": [3, 21, 29, 30, 95, 98, 156, 168, 170, 180, 181, 196, 209, 215, 227, 229, 234, 236, 237, 239, 241, 242, 244, 245, 246, 247, 248, 249, 255, 256], "top": [3, 75, 105, 118, 120, 123, 138, 141, 198, 223, 238, 244], "framework": [3, 236, 245, 246], "so": [3, 18, 21, 24, 37, 41, 51, 62, 82, 84, 95, 134, 142, 157, 158, 161, 166, 171, 173, 175, 178, 183, 190, 196, 197, 198, 207, 218, 238, 253, 255, 257], "veri": [3, 4, 22, 31, 36, 161, 183, 202, 242, 244, 245], "grate": 3, "shahzad": 3, "ali": 3, "michael": 3, "banck": 3, "ross": 3, "braithwait": 3, "jame": 3, "bunt": 3, "donald": 3, "curti": 3, "naomi": 3, "fox": 3, "geoff": [3, 74], "hutchison": [3, 74, 175, 204], "beno\u00eet": 3, "jacob": 3, "jordan": 3, "mantha": 3, "thoma": [3, 241], "margraf": 3, "carsten": 3, "niehau": 3, "simon": 3, "ochsenreith": 3, "konstantin": 3, "tokarev": 3, "allison": [3, 51, 60, 100, 101], "vacanti": [3, 51, 60, 100, 101], "tim": [3, 115], "vandermeersch": [3, 115], "translat": [3, 4, 22, 41, 67, 74, 118, 159, 162, 165, 167, 169, 172, 176, 178, 182, 183, 185, 189, 190, 202, 204, 217, 223, 237, 240, 241], "support": [3, 4, 12, 24, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 74, 78, 82, 95, 102, 106, 109, 110, 111, 112, 113, 114, 115, 117, 123, 134, 142, 161, 166, 167, 168, 169, 170, 172, 173, 175, 202, 229, 230, 236, 237, 238, 241, 242, 244, 245, 246], "its": [3, 8, 14, 26, 39, 49, 51, 72, 73, 81, 95, 126, 161, 170, 171, 178, 197, 205, 225, 253, 254, 255, 257], "ha": [3, 4, 13, 14, 15, 21, 24, 26, 28, 37, 41, 51, 64, 66, 68, 75, 85, 95, 96, 100, 123, 132, 134, 171, 178, 185, 187, 188, 191, 193, 197, 198, 200, 202, 205, 207, 208, 215, 218, 220, 221, 231, 233, 236, 238, 241, 246, 255], "come": [3, 193, 198, 214, 215, 220, 237], "would": [3, 75, 126, 134, 190, 202, 204, 234, 236, 237, 238, 254], "particularli": [3, 215, 234, 235, 242, 244, 245], "googl": [3, 242, 244, 245], "summer": [3, 204, 241, 242, 244, 245], "2007": 3, "2008": 3, "2011": 3, "2016": 3, "2018": 3, "2019": [3, 244], "2021": [3, 241, 242, 243], "2022": [3, 204, 244, 245], "kitwar": [3, 238], "inc": 3, "univers": [3, 204, 215, 218], "pittsburgh": [3, 204], "u": [3, 4, 7, 8, 20, 104, 126, 185, 190, 237, 241, 242, 244, 245], "depart": [3, 204], "defens": 3, "dod": 3, "through": [3, 4, 5, 6, 13, 64, 68, 75, 95, 100, 161, 164, 169, 171, 174, 175, 178, 181, 182, 186, 187, 188, 191, 192, 197, 198, 200, 202, 207, 208, 210, 214, 218, 221, 227, 230, 236, 238, 241, 246], "pettt": 3, "program": [3, 65, 66, 67, 68, 134, 159, 163, 166, 167, 168, 173, 182, 188, 208, 214, 234, 244], "research": [3, 190, 237, 254], "corpor": [3, 178], "cottrel": 3, "scholar": 3, "award": 3, "reli": 3, "number": [3, 5, 12, 14, 15, 17, 19, 21, 22, 23, 24, 25, 26, 27, 28, 33, 37, 38, 39, 51, 61, 62, 63, 72, 73, 74, 79, 81, 82, 84, 85, 95, 115, 120, 126, 128, 134, 136, 142, 166, 167, 169, 171, 173, 175, 176, 185, 191, 198, 200, 202, 205, 207, 212, 213, 218, 221, 227, 238, 252], "infrastructur": 3, "blue": [3, 18, 23, 140, 142, 159, 160, 165, 197, 198, 217, 220, 231, 236], "obelisk": [3, 23], "group": [3, 5, 7, 12, 17, 19, 28, 39, 41, 61, 62, 63, 64, 65, 66, 68, 69, 78, 82, 85, 92, 95, 100, 104, 105, 116, 121, 122, 123, 126, 127, 128, 134, 136, 137, 138, 139, 140, 142, 157, 173, 183, 185, 186, 187, 188, 190, 205, 210, 222, 230, 235, 236, 244, 246, 250, 252], "pybind11": 3, "chemic": [3, 23, 28, 33, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 82, 106, 109, 110, 111, 112, 113, 114, 161, 172, 173, 194, 202, 206, 208, 210, 214, 229, 236], "structur": [3, 21, 22, 23, 24, 26, 28, 37, 75, 170, 171, 183, 189, 190, 194, 196, 198, 200, 206, 211, 215, 218, 221, 236, 241, 242, 244, 252], "databas": [3, 4, 23, 174, 189, 196, 208, 229], "cmake": [3, 238, 246], "eigen": [3, 5, 28, 37, 107, 118, 134, 238], "softwar": [3, 207, 230], "babel": [3, 162, 169, 202, 236, 241, 244, 245], "And": [3, 167], "cours": [3, 189], "johann": 3, "loschmidt": 3, "amedeo": 3, "made": [4, 6, 7, 23, 26, 81, 100, 178, 179, 196, 197, 198, 202, 203, 208, 210, 211, 215, 226, 241], "who": 4, "want": [4, 7, 168, 185, 189, 190, 197, 200, 202, 212, 213, 221, 223, 230, 231, 237], "back": [4, 7, 83, 159, 160, 205, 211, 241, 242, 244], "great": [4, 237, 238], "place": [4, 5, 39, 49, 72, 73, 171, 173, 178, 183, 198, 206, 207, 211, 218, 223, 225, 237, 238, 250], "start": [4, 5, 24, 26, 92, 116, 120, 180, 181, 182, 189, 190, 205, 216, 218, 219, 222, 228, 233, 237, 242, 246], "fellow": 4, "forum": [4, 6], "question": [4, 237], "level": [4, 62, 75, 82, 173, 238], "post": [4, 213], "mai": [4, 18, 28, 39, 51, 62, 64, 67, 75, 82, 95, 96, 100, 104, 105, 117, 126, 134, 167, 168, 171, 173, 175, 176, 178, 181, 183, 185, 189, 190, 191, 194, 204, 212, 214, 218, 227, 229, 230, 232, 234, 238, 249, 254, 257], "find": [4, 14, 22, 29, 30, 41, 51, 78, 84, 95, 99, 156, 170, 171, 180, 202, 214, 216, 232, 236, 237, 245, 251, 254], "experi": 4, "valuabl": 4, "bug": [4, 6, 193, 237, 240], "pleas": [4, 6, 237, 241, 242, 244, 245, 254], "take": [4, 22, 28, 49, 62, 69, 72, 73, 75, 82, 87, 104, 122, 123, 137, 171, 181, 194, 198, 207, 211, 214, 218, 223, 225, 232], "moment": [4, 190, 232], "tracker": [4, 237], "issu": [4, 6, 237, 241, 246], "code": [4, 6, 24, 37, 62, 82, 84, 88, 161, 167, 169, 170, 171, 173, 183, 190, 191, 193, 207, 232, 233, 236, 237, 239, 241, 242, 244, 245, 246], "while": [4, 5, 26, 62, 82, 84, 95, 100, 168, 169, 173, 182, 187, 213, 218, 227, 229, 245], "move": [4, 28, 104, 138, 142, 178, 185, 193, 196, 202, 218, 223, 236, 246, 247], "around": [4, 5, 15, 22, 31, 36, 63, 65, 69, 185, 187, 190, 196, 198, 202, 213, 223, 236, 249, 254], "fit": [4, 5, 28, 51, 104, 123, 157, 178, 227], "particular": [4, 23, 51, 62, 75, 82, 166, 167, 169, 173, 178, 189, 204, 227], "compon": [4, 18, 22, 23, 26, 28, 127, 128, 132, 140, 142, 161], "itself": 4, "section": [4, 21, 62, 67, 82, 95, 173, 175, 198, 203, 204, 205, 207, 213, 218, 223, 236, 254], "discuss": [4, 6, 168, 207, 237, 241, 242, 244, 245, 254], "idea": [4, 237], "plan": 4, "direct": [4, 18, 41, 62, 82, 115, 118, 119, 120, 121, 124, 128, 136, 142, 159, 165, 173, 178, 193, 219, 238, 244, 247], "progress": [4, 27, 84, 208], "etc": [4, 5, 17, 24, 37, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 82, 100, 103, 104, 106, 109, 110, 111, 112, 113, 114, 115, 120, 133, 134, 136, 142, 157, 161, 168, 169, 170, 173, 176, 198, 202, 207, 227, 229, 230, 233, 236, 237, 238, 241, 246, 249], "both": [4, 15, 26, 51, 63, 64, 161, 167, 169, 172, 173, 175, 176, 187, 214, 237, 257], "python": [4, 92, 99, 161, 168, 171, 174, 175, 216, 237, 238, 240, 242, 244, 245, 246], "script": [4, 63, 64, 75, 83, 92, 99, 100, 162, 172, 214, 237, 241, 242, 243, 245, 246], "util": [4, 64, 92, 99, 118, 175, 188, 198, 207], "tell": [4, 100, 166], "friend": [4, 27, 41, 67, 79, 95, 115, 116, 120, 121, 127, 128, 129, 136, 139], "cite": 4, "paper": [4, 21, 192, 237, 247], "write": [4, 5, 7, 15, 36, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 69, 78, 82, 92, 103, 106, 109, 110, 111, 112, 113, 114, 159, 162, 164, 169, 170, 173, 244, 245, 246], "edit": [4, 14, 64, 95, 161, 180, 188, 197, 198, 200, 202, 207, 209, 210, 211, 221, 223, 233, 234, 236, 238, 244, 245, 246], "tutori": [4, 180, 181, 198, 207, 236, 237], "site": [4, 227, 236, 237], "up": [4, 24, 26, 27, 37, 49, 51, 84, 98, 104, 118, 142, 157, 161, 166, 170, 181, 185, 188, 189, 190, 193, 194, 196, 197, 202, 207, 208, 210, 211, 212, 224, 227, 229, 231, 234, 236, 245, 246], "lesson": [4, 185, 254], "activ": [4, 24, 70, 75, 86, 87, 88, 89, 96, 100, 103, 104, 214, 236, 238], "teacher": 4, "send": [4, 61, 66, 92, 161, 166, 173, 241], "fragment": [4, 133, 134, 159, 165, 180, 192, 195, 203, 205, 223, 226, 227, 236, 241, 246], "report": [4, 6, 62, 82, 173, 183, 237, 242, 243, 244, 245], "encount": [4, 6, 48, 51, 104], "about": [4, 19, 23, 39, 62, 82, 118, 173, 197, 207, 211, 213, 225, 237, 244, 245], "improv": [4, 6, 234, 236, 240, 243], "languag": [4, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 82, 106, 109, 110, 111, 112, 113, 114, 167, 168, 169, 170, 173, 210, 237, 245], "donat": 4, "pai": [4, 204, 257], "host": [4, 244, 245, 246], "meet": 4, "bounti": 4, "when": [5, 7, 8, 13, 15, 18, 20, 24, 28, 37, 49, 51, 61, 62, 63, 64, 65, 66, 68, 69, 75, 78, 82, 88, 89, 92, 95, 100, 104, 123, 127, 128, 157, 168, 169, 170, 171, 173, 175, 187, 188, 197, 198, 202, 203, 205, 207, 211, 212, 214, 223, 232, 238, 242, 245, 246, 247, 249], "base": [5, 7, 8, 13, 15, 19, 28, 33, 48, 62, 75, 76, 78, 79, 82, 85, 97, 100, 101, 116, 120, 121, 122, 124, 125, 129, 130, 144, 145, 161, 169, 171, 173, 175, 176, 178, 190, 191, 205, 207, 210, 236, 245, 246, 249, 254], "larg": [5, 7, 51, 181, 185, 186, 189, 190, 202, 236, 238], "kde": 5, "format": [5, 19, 33, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 69, 75, 78, 79, 80, 82, 106, 109, 110, 111, 112, 113, 114, 140, 142, 161, 162, 166, 167, 169, 170, 171, 173, 174, 175, 178, 179, 193, 207, 230, 232, 236, 241, 242, 243, 244, 245, 246], "enforc": [5, 178], "clang": [5, 245], "tool": [5, 25, 38, 75, 100, 101, 104, 159, 164, 180, 182, 185, 189, 190, 196, 198, 200, 202, 203, 204, 213, 234, 237, 241, 243, 244, 246, 249, 253, 256, 257], "space": [5, 19, 21, 22, 25, 27, 28, 38, 39, 51, 95, 146, 159, 160, 169, 173, 181, 183, 185, 186, 187, 188, 211, 244, 246, 252], "tab": [5, 211, 227, 242, 245], "keep": [5, 26, 51, 65, 67, 95, 103, 105, 213, 238], "less": [5, 12, 17, 23, 28, 95, 207, 227, 231, 236, 255], "than": [5, 7, 12, 17, 23, 26, 28, 51, 62, 82, 95, 166, 178, 186, 236, 242, 252, 255], "80": 5, "charact": [5, 19, 48, 62, 82, 168, 173], "wide": [5, 204, 207, 236], "each": [5, 13, 19, 24, 26, 27, 32, 37, 40, 48, 51, 61, 62, 63, 82, 95, 134, 142, 161, 169, 170, 173, 175, 176, 212, 238, 256, 257], "separ": [5, 142, 168, 173, 178, 230, 235], "g": [5, 19, 24, 28, 33, 48, 62, 74, 75, 82, 88, 89, 92, 100, 134, 138, 140, 142, 159, 160, 166, 167, 168, 169, 172, 173, 175, 176, 178, 181, 190, 192, 193, 200, 212, 221, 227, 229, 233, 236, 238, 241, 246], "nmbr": 5, "singl": [5, 17, 28, 51, 62, 64, 66, 70, 82, 84, 95, 116, 142, 173, 190, 191, 197, 203, 226, 245], "fine": [5, 62, 82, 173], "counter": [5, 62, 82, 92], "temporari": [5, 169], "obviou": 5, "wait": [5, 64, 67, 92], "until": [5, 7, 64, 65, 205, 218, 252], "unus": [5, 15, 24, 37], "ones": 5, "incorrect": [5, 242, 245, 246], "f": [5, 24, 37, 70, 87, 107, 121, 134, 136, 138, 157, 159, 160, 169, 178, 215, 242], "lower": [5, 26, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 106, 109, 110, 111, 112, 113, 114, 142, 211], "letter": [5, 23, 191, 244], "word": 5, "acronym": 5, "cmlformat": [5, 48, 159, 162], "doubl": [5, 14, 17, 23, 24, 25, 28, 37, 38, 39, 42, 51, 89, 95, 107, 116, 157, 158, 159, 160, 190, 191, 200, 203, 221, 225, 226, 245, 255], "cntr": 5, "std": [5, 7, 8, 9, 10, 12, 15, 19, 20, 22, 23, 24, 26, 27, 28, 32, 33, 34, 35, 37, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 81, 85, 95, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 120, 121, 123, 124, 126, 130, 133, 134, 136, 139, 141, 142, 144], "string": [5, 6, 12, 15, 19, 22, 23, 24, 27, 28, 32, 33, 34, 39, 40, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 67, 68, 69, 75, 78, 79, 80, 82, 95, 100, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 117, 123, 130, 133, 134, 139, 141, 142, 144, 159, 160, 162, 166, 168, 171, 173, 192], "rawxml": 5, "char": [5, 12, 17, 23, 24, 28, 33, 39, 42, 85, 95, 100, 105, 127, 128, 134, 139, 140, 141, 142, 147, 149, 150, 151, 152, 154, 155, 159, 160], "list_delimit": 5, "center": [5, 28, 115, 118, 125, 132, 136, 159, 165, 185, 189, 190, 191, 197, 198, 209, 226, 227, 236, 242, 246], "listdelimit": 5, "upper": [5, 137], "m_": 5, "blank": [5, 176, 211], "togeth": [5, 95, 126, 175], "after": [5, 28, 48, 51, 62, 63, 65, 68, 82, 89, 117, 168, 169, 176, 181, 185, 186, 187, 188, 190, 194, 196, 197, 200, 205, 207, 208, 213, 221, 223, 227, 231, 233, 241], "curli": 5, "blah": [5, 62, 82, 176], "explod": 5, "5": [5, 14, 39, 41, 62, 82, 95, 159, 160, 176, 185, 222, 238, 245, 246, 247, 249, 256, 257], "pointer": [5, 7, 23, 27, 42, 44, 65, 78, 121, 124, 126, 129, 159, 160], "refer": [5, 7, 12, 17, 42, 44, 63, 65, 66, 67, 78, 79, 85, 90, 91, 103, 104, 115, 117, 118, 120, 124, 126, 134, 136, 142, 157, 159, 160, 170, 178, 213, 217, 218, 243], "between": [5, 14, 22, 23, 26, 28, 41, 42, 43, 84, 85, 95, 166, 171, 172, 181, 182, 198, 207, 213, 218, 224, 227, 246, 252, 254, 257], "x": [5, 19, 21, 22, 27, 28, 123, 169, 172, 173, 182, 198, 205, 207, 211, 217, 219, 236, 238, 246, 255], "mystr": 5, "y": [5, 19, 22, 28, 118, 123, 169, 173, 198, 205, 207, 211, 217, 219, 238], "whoah": 5, "surround": [5, 231], "binari": [5, 238, 245], "oper": [5, 7, 12, 13, 17, 20, 21, 27, 28, 33, 34, 41, 42, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 69, 71, 78, 79, 84, 85, 95, 106, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 127, 128, 131, 134, 136, 139, 140, 142, 159, 160, 162, 164, 165, 168, 170, 172, 182], "No": [5, 21, 26, 167, 178, 245], "memoryblock": 5, "malloc": 5, "data": [5, 7, 8, 15, 18, 20, 22, 23, 24, 25, 26, 27, 28, 33, 37, 38, 39, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 67, 75, 82, 84, 85, 86, 92, 95, 98, 105, 106, 107, 109, 110, 111, 112, 113, 114, 117, 132, 134, 141, 142, 146, 157, 159, 160, 163, 164, 166, 167, 171, 172, 180, 195, 206, 209, 210, 230, 236, 241, 252, 253, 255], "size": [5, 7, 18, 20, 26, 27, 43, 51, 84, 115, 117, 120, 134, 136, 142, 159, 160, 165, 181, 182, 198, 211, 241, 246, 252], "left": [5, 51, 62, 82, 105, 118, 137, 141, 142, 173, 200, 202, 203, 205, 211, 217, 218, 220, 221, 226, 238], "normal": [5, 7, 24, 27, 28, 37, 62, 75, 82, 84, 89, 115, 119, 120, 121, 124, 128, 134, 136, 159, 160, 164, 165, 173, 187, 202], "same": [5, 12, 17, 21, 26, 51, 61, 63, 127, 128, 167, 178, 197, 211, 215, 238, 247, 257], "foo": 5, "run": [5, 13, 27, 61, 64, 67, 68, 82, 83, 84, 103, 159, 160, 164, 167, 168, 169, 170, 172, 175, 202, 209, 214, 233, 236, 243, 245, 251], "implement": [5, 11, 13, 16, 21, 32, 40, 45, 46, 47, 51, 53, 54, 55, 58, 59, 60, 62, 75, 82, 84, 89, 92, 95, 105, 113, 117, 122, 134, 139, 141, 142, 161, 166, 172, 244, 245], "myfun": 5, "cout": 5, "suppli": [5, 22, 23, 24, 28, 37, 48, 49, 62, 63, 75, 78, 82, 84, 95, 96, 107, 118, 121, 124, 133, 134, 136, 157, 167, 168, 169, 178, 202], "endl": 5, "bar": [5, 207, 211, 223, 225, 232], "bodi": 5, "condit": [5, 21, 190], "also": [5, 26, 27, 39, 48, 62, 72, 73, 82, 95, 104, 115, 132, 136, 161, 167, 169, 171, 173, 174, 175, 178, 181, 185, 187, 189, 190, 191, 193, 200, 202, 203, 204, 205, 206, 207, 208, 210, 211, 214, 215, 218, 219, 221, 224, 225, 226, 230, 236, 237, 238, 245, 254], "complex": [5, 126, 227, 236, 246], "42": 5, "var": [5, 170], "parent": [5, 44, 61, 65, 67, 69, 70, 71, 75, 78, 81, 84, 86, 87, 88, 95, 96, 98, 100, 101, 104, 121, 126, 129, 143, 159, 160, 163, 164, 165], "doe": [5, 7, 12, 14, 21, 28, 39, 51, 85, 92, 95, 104, 118, 134, 158, 167, 168, 169, 178, 186, 207, 215, 223, 252], "wrap": [5, 41, 95, 142, 158, 159, 165], "isvalid": [5, 12, 15, 17, 24, 25, 37, 38, 62, 82, 85, 90, 91, 104, 123, 131, 159, 160, 163, 164, 165], "agooddai": 5, "ani": [5, 7, 12, 13, 17, 22, 26, 42, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 68, 75, 78, 79, 80, 82, 92, 95, 100, 104, 106, 109, 110, 111, 112, 113, 114, 117, 118, 124, 134, 166, 167, 168, 169, 171, 172, 173, 175, 176, 178, 194, 202, 205, 208, 211, 220, 227, 234, 238, 246], "els": 5, "block": [5, 19, 62, 82, 168, 176], "element": [5, 7, 19, 20, 24, 26, 27, 28, 32, 40, 71, 72, 73, 74, 88, 89, 95, 122, 128, 130, 132, 134, 142, 144, 159, 160, 164, 167, 169, 170, 171, 173, 176, 178, 181, 188, 199, 200, 205, 209, 215, 221, 227, 236, 242, 245, 249], "cover": [5, 168, 204, 229], "b": [5, 19, 21, 26, 28, 41, 47, 53, 59, 85, 91, 95, 105, 140, 159, 160, 169, 173, 178, 191, 244, 246, 252], "empti": [5, 7, 19, 24, 26, 28, 33, 39, 42, 43, 48, 49, 51, 75, 78, 79, 95, 117, 123, 133, 134, 159, 160, 168, 187, 241], "express": [5, 62, 82, 173, 178, 255], "intent": 5, "clearer": 5, "label": [5, 12, 19, 28, 62, 82, 95, 107, 138, 159, 160, 164, 168, 170, 173, 176, 178, 199, 213, 236, 241, 242, 244, 246], "column": [5, 21, 41, 67, 86, 98], "everi": [5, 26, 28, 178, 229], "must": [5, 15, 24, 25, 28, 37, 51, 62, 65, 75, 78, 82, 84, 95, 105, 117, 119, 127, 128, 133, 134, 141, 142, 167, 168, 169, 171, 172, 173, 175, 178, 205, 214, 238], "indic": [5, 19, 22, 26, 27, 28, 62, 63, 65, 67, 68, 75, 78, 81, 82, 85, 95, 103, 104, 115, 128, 134, 136, 167, 168, 169, 171, 172, 173, 175, 176, 178, 181, 185, 211, 213, 220, 227, 243], "omiss": 5, "anoth": [5, 39, 51, 169, 183, 188, 198, 200, 203, 221, 236, 257], "immedi": [5, 175], "myenum": 5, "drawlin": [5, 116, 159, 165], "vertex": [5, 26, 27, 84, 116, 127, 128, 133, 134, 159, 160, 165, 224], "drawdot": 5, "fall": [5, 241, 242, 244], "default": [5, 15, 19, 23, 24, 25, 27, 28, 33, 37, 48, 51, 62, 64, 75, 78, 82, 95, 96, 104, 118, 127, 128, 132, 133, 138, 142, 168, 170, 173, 176, 191, 198, 200, 202, 211, 212, 218, 221, 232, 236, 246], "drawdefault": 5, "shorter": 5, "insert": [5, 7, 28, 62, 82, 159, 160, 168, 176, 180, 181, 185, 189, 190, 191, 192, 195, 209, 222, 223, 236, 241, 242, 244, 246, 247], "comma": [5, 167, 169], "broken": 5, "begin": [5, 7, 43, 84, 95, 105, 130, 141, 144, 159, 160, 165, 200, 203, 220, 221, 231, 233], "verylongexpress": 5, "anotherevenlongerexpress": 5, "justwhenyouthoughtitcouldntgetlong": 5, "vector3d": [5, 107], "posit": [5, 7, 12, 14, 21, 22, 25, 28, 38, 81, 84, 95, 115, 118, 119, 125, 132, 134, 135, 136, 138, 159, 160, 165, 185, 189, 190, 205, 211, 223, 236, 250, 255, 257], "currentposit": 5, "offset": [5, 84, 134, 159, 164], "reimplement": [5, 64, 104], "put": [5, 236, 246], "discourag": 5, "prefix": [5, 12, 17, 62, 78, 82, 172, 175, 176, 238], "clear": [5, 7, 13, 26, 27, 42, 43, 48, 62, 82, 84, 86, 89, 98, 104, 115, 116, 120, 121, 125, 126, 127, 128, 132, 136, 139, 157, 159, 160, 162, 164, 165, 182, 203, 209, 226, 241], "cpp": [5, 84], "extens": [5, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 76, 78, 82, 106, 109, 110, 111, 112, 113, 114, 161, 166, 167, 168, 169, 172, 173, 180, 182, 198, 200, 209, 210, 213, 214, 218, 221, 230, 231, 236, 237, 241, 244, 245, 246], "As": [5, 6, 166, 168, 189, 198, 209, 217, 224, 227, 229, 238, 241, 244], "feel": [5, 237], "free": [5, 51, 104, 168, 173, 178, 204, 237, 238], "bad": 5, "local": [6, 62, 74, 82, 84, 168, 173, 175, 176, 237, 241, 244, 246], "avail": [6, 25, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 66, 67, 68, 75, 82, 84, 100, 104, 106, 109, 110, 111, 112, 113, 114, 133, 158, 167, 168, 169, 170, 172, 173, 176, 178, 179, 236, 237, 245], "weblat": [6, 241, 242, 243, 244, 245, 246], "autom": [6, 49, 175, 236, 244, 245], "task": [6, 215, 236], "phrase": 6, "whenev": 6, "allow": [6, 7, 27, 31, 36, 42, 62, 78, 82, 161, 162, 167, 169, 172, 173, 178, 181, 182, 185, 187, 188, 189, 190, 192, 193, 198, 200, 202, 203, 205, 207, 208, 210, 211, 213, 218, 219, 220, 223, 224, 225, 226, 227, 230, 232, 233, 236, 241, 245, 246], "time": [6, 51, 62, 82, 92, 95, 104, 117, 126, 161, 178, 181, 186, 190, 246], "freez": [6, 28], "least": [6, 75, 95, 212, 224, 231, 236, 245], "week": 6, "advanc": [6, 62, 82, 173, 237, 238], "releas": [6, 51, 117, 134, 142, 159, 165, 175, 204, 234, 238, 239, 240], "typenam": [7, 8, 9, 13, 20, 42, 44, 90, 91, 129, 147], "copi": [7, 12, 17, 22, 27, 28, 42, 49, 78, 85, 105, 141, 185, 192, 209, 214, 227, 241, 244, 246], "semant": 7, "effect": [7, 118, 178, 214, 247, 252], "share": [7, 12, 17, 26, 36, 175, 178, 179, 236, 238], "without": [7, 26, 49, 51, 65, 68, 161, 178, 202, 204, 207, 208, 234, 238, 242], "expos": 7, "access": [7, 18, 51, 64, 66, 67, 83, 103, 117, 134, 142, 169, 178, 193, 198, 208, 245], "amount": [7, 185, 207], "non": [7, 8, 23, 28, 62, 82, 95, 126, 169, 171, 173, 178, 241, 242, 245, 246], "trigger": [7, 104, 171], "detach": [7, 134, 159, 160, 209, 244], "op": 7, "count": [7, 12, 28], "1": [7, 12, 15, 17, 18, 19, 21, 22, 24, 26, 28, 51, 62, 65, 68, 82, 85, 95, 105, 118, 132, 134, 141, 142, 159, 160, 167, 169, 171, 173, 175, 176, 182, 183, 185, 187, 190, 191, 193, 200, 204, 209, 212, 222, 224, 234, 236, 238, 239, 240, 241, 246, 247, 248, 253, 254, 255, 256, 257], "perform": [7, 13, 15, 21, 42, 51, 63, 84, 95, 104, 134, 168, 170, 171, 178, 182, 188, 202, 207, 212, 236, 238, 240, 247, 257], "deep": [7, 231, 238], "greater": 7, "unnam": [7, 12, 17, 19, 28, 41, 61, 63, 64, 65, 66, 68, 69, 78, 85, 92, 95, 100, 104, 105, 116, 121, 122, 123, 127, 128, 134, 137, 138, 139, 140, 142, 157], "typedef": [7, 11, 12, 13, 16, 17, 21, 28, 33, 43, 44, 48, 61, 78, 85, 90, 91, 95, 140], "value_typ": [7, 44, 117, 134, 142, 159, 160], "compat": [7, 78, 178, 207], "allocator_typ": [7, 44, 159, 160], "const_refer": [7, 44, 159, 160], "const_point": [7, 44, 159, 160], "iter": [7, 13, 43, 44, 159, 160], "const_iter": [7, 43, 44, 159, 160], "reverse_iter": [7, 44, 159, 160], "const_reverse_iter": [7, 44, 159, 160], "difference_typ": [7, 44, 159, 160], "size_typ": [7, 44, 142, 159, 160], "intern": [7, 13, 39, 51, 61, 63, 65, 66, 78, 89, 139, 142, 159, 160, 167, 169, 172, 237], "arrayrefcontain": [7, 159, 160], "valuetyp": [7, 8, 9, 10, 13, 44, 159, 160], "inlin": [7, 8, 9, 10, 11, 15, 16, 18, 19, 20, 22, 24, 25, 27, 28, 33, 34, 37, 41, 42, 43, 44, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 68, 69, 70, 75, 77, 79, 80, 82, 83, 84, 85, 86, 87, 89, 90, 91, 92, 93, 94, 95, 96, 97, 100, 104, 105, 106, 107, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 139, 140, 142, 144, 145, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157, 158], "explicit": [7, 13, 25, 26, 32, 35, 38, 40, 41, 44, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 75, 77, 79, 82, 83, 84, 86, 87, 88, 89, 90, 91, 92, 95, 96, 98, 99, 100, 104, 122, 126, 127, 128, 133, 143], "size_t": [7, 12, 26, 28, 35, 43, 44, 51, 81, 95, 115, 116, 120, 124, 126, 127, 128, 134, 136, 140], "n": [7, 15, 19, 24, 26, 27, 37, 44, 126, 128, 173, 189, 190, 215], "valu": [7, 8, 9, 15, 18, 19, 21, 22, 24, 25, 27, 28, 33, 37, 38, 42, 43, 44, 48, 49, 51, 61, 65, 67, 77, 78, 81, 84, 85, 86, 92, 96, 98, 104, 117, 118, 121, 126, 128, 129, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157, 159, 160, 167, 169, 170, 172, 173, 175, 207, 247], "inputiter": [7, 44], "last": [7, 22, 44, 62, 68, 82, 92, 206, 242], "note": [7, 24, 28, 62, 82, 118, 128, 134, 142, 166, 169, 173, 175, 176, 183, 185, 186, 187, 190, 198, 202, 204, 238, 240, 247, 250, 251, 257], "detachwithcopi": [7, 159, 160], "explicitli": [7, 166], "implicitli": 7, "ensur": [7, 21, 28, 62, 66, 82, 85, 95, 123, 132, 173, 207, 238, 241, 246], "retriev": [7, 15, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 67, 82, 106, 109, 110, 111, 112, 113, 114], "underli": [7, 18, 64, 83, 90, 91], "constdata": [7, 159, 160], "max_siz": [7, 159, 160], "capac": [7, 159, 160], "reserv": [7, 13, 27, 159, 160, 178], "sz": 7, "resiz": [7, 20, 51, 89, 104, 123, 159, 160, 165], "rbegin": [7, 159, 160], "rend": [7, 159, 160], "front": [7, 159, 160], "assign": [7, 26, 27, 28, 32, 40, 85, 95, 159, 160, 167, 236, 244, 245], "val": 7, "push_back": [7, 159, 160], "v": [7, 39, 41, 42, 43, 127, 128, 134, 176, 178, 193, 238, 246, 248, 255], "pop_back": [7, 159, 160], "eras": [7, 159, 160], "idx": [7, 67, 79], "othert": 7, "swap": [7, 26, 41, 79, 115, 116, 120, 121, 127, 128, 136, 139, 140, 159, 160, 164, 165], "swapandpop": [7, 159, 160], "index": [7, 11, 12, 13, 16, 17, 19, 20, 22, 24, 26, 28, 33, 37, 62, 67, 79, 82, 85, 86, 90, 91, 93, 94, 95, 98, 115, 117, 120, 124, 126, 127, 128, 131, 133, 134, 136, 142, 159, 160, 163, 164, 165, 171, 173, 176, 190, 246], "delet": [7, 49, 51, 69, 95, 104, 124, 126, 133, 157, 168, 182, 200, 205, 211, 221, 242, 244, 246, 250], "valid": [7, 15, 24, 25, 27, 37, 38, 48, 62, 68, 82, 85, 90, 91, 95, 104, 123, 128, 129, 133, 159, 160, 172, 173, 176, 238, 246], "pop": [7, 170, 188, 194, 196, 197, 207, 208, 210, 211, 231], "preserv": [7, 21, 26, 51, 95, 187], "protect": [7, 8, 13, 15, 18, 22, 28, 32, 33, 40, 48, 67, 79, 84, 88, 89, 92, 95, 96, 104, 121, 124, 126, 129, 133, 134, 139, 158, 178], "attribut": [7, 8, 13, 15, 18, 22, 28, 33, 61, 62, 68, 82, 84, 92, 95, 96, 116, 117, 121, 124, 126, 127, 128, 129, 133, 134, 139, 158, 173, 175, 179], "arrai": [8, 13, 18, 20, 21, 22, 26, 27, 28, 39, 51, 62, 82, 84, 85, 95, 115, 116, 117, 121, 123, 124, 127, 128, 134, 136, 139, 142, 159, 160, 167, 169, 172, 173, 176], "store": [8, 18, 20, 23, 24, 25, 28, 37, 38, 39, 42, 51, 62, 63, 64, 79, 80, 82, 95, 115, 116, 117, 118, 121, 127, 136, 142, 208, 246], "figur": [8, 73, 213, 252], "subclass": [8, 10, 15, 28, 45, 48, 66, 121, 126, 127, 128, 129, 131, 139, 141, 145], "coordinateset": [8, 159, 160], "istyp": [8, 159, 160], "match": [8, 23, 28, 39, 49, 62, 65, 67, 68, 78, 79, 80, 82, 117, 168, 173, 232, 238], "placehold": [8, 9, 63, 159, 160], "m_content": [8, 9, 159, 160], "m_data": [8, 18, 22, 28, 159, 160], "holder": [8, 10, 159, 160, 178], "type_info": [8, 9, 10], "clone": [8, 9, 10, 15, 24, 37, 159, 160], "atomtempl": [11, 93, 159, 160], "repres": [11, 12, 16, 17, 18, 21, 23, 26, 28, 33, 39, 42, 49, 63, 64, 66, 67, 83, 95, 121, 131, 161, 171, 198, 234, 236], "moleculeclass": [11, 16], "atomtyp": [11, 17, 28, 32, 40, 85, 90, 95, 159, 160, 164], "m": [11, 12, 16, 17, 24, 35, 37, 41, 64, 77, 90, 91, 93, 94, 95, 178, 187, 190], "molecule_t": [12, 17, 90, 91], "setatomicnumb": [12, 28, 95, 159, 160, 164], "unsign": [12, 14, 15, 17, 21, 22, 23, 24, 27, 28, 37, 39, 42, 44, 61, 65, 68, 84, 85, 95, 100, 105, 107, 127, 128, 134, 139, 140, 141, 142, 159, 160], "num": [12, 24, 28, 95, 171], "proton": [12, 72, 231, 247, 254], "atom": [12, 13, 15, 17, 19, 21, 23, 24, 28, 32, 33, 37, 39, 40, 62, 74, 81, 82, 85, 90, 95, 96, 107, 131, 138, 159, 160, 161, 164, 165, 169, 170, 171, 173, 180, 181, 182, 183, 185, 188, 197, 199, 200, 203, 205, 209, 210, 211, 212, 213, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 228, 229, 231, 233, 234, 236, 241, 242, 244, 245, 246, 249, 255, 257], "atomicnumb": [12, 23, 28, 85, 95, 159, 160, 164], "setposition2d": [12, 159, 160], "vector2": [12, 28, 95], "po": [12, 22, 28, 84, 95, 119, 135], "2d": [12, 28, 211, 241], "Not": 12, "current": [12, 13, 17, 26, 27, 28, 48, 51, 55, 61, 63, 64, 65, 68, 74, 75, 84, 87, 89, 95, 100, 103, 105, 115, 116, 118, 120, 121, 122, 123, 127, 128, 129, 132, 133, 134, 136, 139, 141, 166, 168, 185, 198, 208, 210, 211, 212, 223, 236, 237, 249], "moleculetyp": [12, 17, 90, 91, 159, 160, 164], "compil": [12, 133, 134, 159, 165, 238], "position2d": [12, 159, 160], "setposition3d": [12, 159, 160], "vector3": [12, 21, 22, 25, 28, 38, 39, 41, 81, 85, 95], "3d": [12, 22, 28, 95, 104, 118, 127, 128, 134, 161, 169, 171, 192, 202, 211, 236, 245], "position3d": [12, 28, 85, 95, 159, 160], "sethybrid": [12, 28, 95, 159, 160, 164], "atomhybrid": [12, 28, 95], "hyb": [12, 28, 95], "hybrid": [12, 28, 95, 159, 160, 164, 249, 254], "coordin": [12, 19, 20, 21, 24, 28, 39, 41, 62, 82, 95, 107, 116, 118, 123, 134, 137, 138, 142, 159, 160, 162, 182, 183, 186, 187, 205, 227, 241, 242, 246], "setformalcharg": [12, 28, 95, 159, 160, 164], "sign": [12, 28, 95, 134, 238, 244], "charg": [12, 28, 62, 82, 95, 173, 174, 175, 207, 215, 227, 231, 236, 242, 244, 245, 246, 247, 257], "formal": [12, 28, 95, 227, 244, 246], "formalcharg": [12, 28, 95, 159, 160, 164], "setcolor": [12, 27, 28, 33, 95, 127, 128, 131, 159, 160, 164, 165], "vector3ub": [12, 28, 33, 95, 115, 119, 120, 127, 128, 130, 131, 134, 135, 136, 140, 144], "color": [12, 18, 23, 27, 28, 33, 62, 82, 95, 115, 120, 127, 128, 131, 132, 136, 140, 142, 157, 159, 160, 164, 165, 173, 174, 176, 180, 185, 198, 199, 207, 209, 231, 236, 241, 242, 244, 245, 246], "setlay": [12, 28, 95, 159, 160, 164], "layer": [12, 28, 85, 95, 159, 160, 164, 242, 243, 244, 245, 246], "invalid": [12, 17, 28, 39, 48, 68, 85, 90, 91, 95, 131, 159, 165, 242], "object": [12, 13, 17, 18, 24, 27, 28, 42, 43, 49, 51, 61, 62, 63, 64, 67, 68, 72, 75, 78, 82, 83, 84, 85, 90, 91, 95, 100, 103, 104, 105, 107, 115, 116, 117, 118, 120, 121, 123, 124, 127, 128, 131, 134, 136, 141, 145, 158, 164, 167, 168, 169, 172, 173, 197, 213, 241], "increment": [12, 17], "self": [12, 17, 245], "check": [12, 15, 17, 21, 25, 27, 28, 38, 39, 48, 62, 68, 75, 82, 85, 92, 95, 104, 123, 126, 170, 171, 175, 176, 200, 211, 213, 218, 220, 221, 225, 241, 245, 246, 251, 252, 257], "postfix": [12, 17], "decrement": [12, 17], "setselect": [12, 159, 160], "select": [12, 28, 65, 68, 78, 85, 89, 95, 159, 160, 164, 176, 180, 181, 182, 185, 188, 189, 190, 191, 192, 193, 194, 196, 198, 199, 200, 201, 202, 205, 208, 209, 211, 213, 214, 215, 217, 219, 220, 221, 222, 223, 224, 227, 229, 231, 232, 233, 241, 242, 243, 244, 245, 246, 247], "setforcevector": [12, 28, 95, 159, 160, 164], "forc": [12, 28, 85, 95, 139, 161, 174, 175, 190, 199, 209, 213, 215, 216, 227, 233, 238, 246, 251, 253, 254, 255, 257], "forcevector": [12, 28, 95, 159, 160, 164], "setlabel": [12, 28, 95, 159, 160, 164], "outputtyp": 13, "interfac": [13, 14, 23, 39, 61, 62, 64, 75, 82, 83, 84, 92, 96, 100, 141, 161, 168, 170, 171, 173, 180, 202, 204, 207, 214, 218, 245, 246], "list": [13, 21, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 66, 67, 68, 75, 78, 79, 102, 104, 106, 109, 110, 111, 112, 113, 114, 124, 126, 167, 168, 169, 170, 171, 173, 175, 178, 207, 208, 227, 238, 241, 245, 254], "identifi": [13, 15, 23, 28, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 68, 82, 85, 90, 91, 101, 106, 109, 110, 111, 112, 113, 114, 115, 119, 120, 121, 123, 124, 131, 134, 135, 136, 142, 159, 162, 164, 165, 173], "mol": [13, 14, 19, 21, 22, 25, 32, 33, 38, 39, 40, 56, 58, 61, 62, 63, 64, 69, 71, 75, 82, 95, 100, 167, 168, 169, 171, 207, 250, 255], "nullptr": [13, 25, 28, 32, 35, 38, 40, 49, 51, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 75, 77, 78, 79, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 95, 96, 98, 99, 100, 101, 102, 103, 104, 121, 122, 124, 126, 129, 143, 157, 242], "setmolecul": [13, 15, 19, 35, 63, 64, 69, 75, 100, 104, 157, 159, 160, 163, 164, 177], "obtain": [13, 28, 31, 36, 67, 81, 85, 90, 91, 95, 128, 171], "lookup": [13, 49, 245], "been": [13, 28, 49, 51, 66, 68, 75, 95, 96, 132, 134, 171, 178, 185, 188, 197, 198, 200, 207, 208, 211, 215, 218, 221, 224, 231, 232, 233, 236, 238], "previous": [13, 207, 208, 211, 224], "cach": [13, 51, 62, 66, 82, 92, 175, 245, 246], "There": [13, 62, 81, 82, 173, 191, 192, 193, 203, 211, 226, 237, 238], "correspond": [13, 15, 24, 28, 61, 62, 82, 95, 173, 175, 176, 178, 182, 214, 218, 247], "reset": [13, 48, 51, 62, 82, 90, 91, 92, 96, 104, 118, 123, 157, 159, 160, 163, 164, 185, 209, 219, 223, 224, 225, 241, 242], "typer": 13, "state": [13, 48, 51, 61, 62, 65, 68, 82, 90, 91, 95, 96, 125, 158, 176, 178, 242], "m_type": [13, 133, 159, 160, 165], "initi": [13, 23, 24, 26, 37, 62, 65, 68, 78, 82, 84, 85, 95, 104, 123, 159, 160, 164, 165, 175, 176, 200, 202, 205, 221, 225, 229, 230, 241, 243, 244, 245, 246], "setup": [13, 61, 169, 209, 214, 244], "prior": [13, 61, 178], "enough": [13, 51], "room": 13, "determin": [13, 32, 40, 49, 51, 61, 62, 82, 117, 125, 175, 187, 188, 190, 207, 220, 224, 227, 230, 231, 246], "m_molecul": [13, 15, 95, 159, 160, 164], "popul": [13, 15, 21, 25, 51, 95], "spglib": [14, 39, 95, 183, 241], "short": [14, 28, 39, 42, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 92, 95, 106, 109, 110, 111, 112, 113, 114, 142, 159, 160], "gethallnumb": [14, 159, 160], "carttol": [14, 39, 95], "1e": [14, 39, 95], "hall": [14, 39, 95], "crystal": [14, 39, 41, 180, 184, 188, 198, 205, 207, 209, 236, 242, 246], "unit": [14, 19, 21, 23, 28, 39, 41, 62, 82, 95, 173, 176, 180, 181, 184, 187, 188, 190, 193, 209, 211, 242, 246, 252], "cell": [14, 19, 21, 28, 39, 41, 95, 173, 180, 181, 184, 185, 188, 190, 193, 209, 211, 242, 246, 252], "exist": [14, 22, 26, 28, 43, 51, 65, 67, 85, 95, 102, 126, 134, 168, 172, 173, 218, 234, 242], "algorithm": [14, 21, 84, 95, 186, 207, 212], "fail": [14, 42, 51, 62, 65, 66, 82, 95, 127, 128, 169, 173, 178], "succe": 14, "handl": [14, 21, 48, 49, 63, 68, 75, 78, 88, 89, 92, 100, 104, 117, 133, 142, 159, 162, 163, 164, 165, 167, 168, 169, 172, 236, 241, 246], "cartesian": [14, 19, 21, 24, 37, 39, 41, 95, 169, 173, 182, 183, 186, 187, 198, 209], "toler": [14, 28, 39, 95, 183, 186, 245], "reducetoprimit": [14, 159, 160], "reduc": [14, 21, 39, 95, 178, 180, 184], "primit": [14, 24, 37, 95, 96, 115, 119, 120, 121, 123, 124, 132, 135, 136, 159, 165, 180, 184], "unless": [14, 18, 178], "miss": [14, 234, 242, 245], "conventionalizecel": [14, 95, 159, 160, 164], "refin": [14, 215], "convention": [14, 95], "symmetr": [14, 95, 159, 160, 187, 236], "basi": [15, 24, 25, 28, 37, 38, 62, 82, 107, 108, 173, 178, 207, 246], "gaussianset": [15, 25, 37, 38, 108, 159, 160], "slaterset": [15, 159, 160], "capabl": [15, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 95, 106, 109, 110, 111, 112, 113, 114, 115, 136, 172, 173, 205, 208, 215], "calcul": [15, 24, 25, 27, 28, 37, 38, 62, 63, 64, 68, 82, 84, 105, 118, 141, 163, 173, 181, 182, 183, 185, 188, 190, 209, 214, 215, 224, 227, 230, 231, 233, 236, 245, 247, 257], "electrontyp": [15, 24, 25, 37, 159, 160], "electron": [15, 23, 24, 25, 28, 38, 207, 230, 231, 245], "pair": [15, 24, 25, 26, 27, 28, 34, 37, 62, 82, 85, 95, 116, 159, 160, 173, 175, 176, 207, 230, 236, 245], "alpha": [15, 24, 25, 41, 140, 142, 159, 160, 165, 169, 241, 245], "beta": [15, 24, 25, 41, 159, 160, 169, 234], "cannot": [15, 21, 29, 30, 49, 51, 68, 156, 178, 236], "enumer": [15, 19, 21, 22, 24, 33, 37, 42, 48, 51, 61, 65, 67, 77, 78, 81, 85, 96, 117, 126, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 171], "destructor": [15, 24, 27, 37, 51, 84], "setelectroncount": [15, 159, 160], "electroncount": [15, 159, 160], "molecule_": 15, "get": [15, 22, 24, 28, 39, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 82, 84, 85, 87, 90, 91, 95, 102, 103, 104, 106, 109, 110, 111, 112, 113, 114, 115, 117, 118, 120, 121, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 157, 158, 161, 167, 169, 171, 180, 237, 238, 241, 254], "belong": [15, 67, 85, 90, 91], "setnam": [15, 22, 27, 159, 160], "settheorynam": [15, 159, 160], "theorynam": [15, 159, 160], "molecularorbitalcount": [15, 24, 37, 159, 160], "molecular": [15, 24, 25, 28, 37, 38, 62, 82, 104, 161, 166, 167, 168, 169, 170, 171, 173, 180, 192, 194, 195, 198, 202, 209, 211, 213, 216, 218, 227, 228, 230, 234, 236, 237, 245, 246, 249, 254], "orbit": [15, 24, 25, 37, 38, 107, 159, 160, 161, 180, 198, 209, 228, 236, 242, 253, 256], "homo": [15, 159, 160], "given": [15, 22, 23, 24, 26, 28, 39, 42, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 64, 67, 78, 83, 85, 95, 104, 106, 109, 110, 111, 112, 113, 114, 167, 170], "mo": [15, 22, 24, 25, 37, 159, 160, 246], "lumo": [15, 159, 160], "m_electron": [15, 159, 160], "total": [15, 28, 61, 227, 246], "close": [15, 48, 51, 64, 70, 159, 162, 178, 209, 213, 231, 232, 242, 244, 245, 252], "shell": [15, 24, 37, 107, 159, 162], "doubli": 15, "occupi": [15, 51], "hold": [15, 84, 107, 171, 192, 196, 202, 203, 218], "possibli": 15, "bond": [15, 17, 28, 33, 62, 81, 82, 85, 91, 95, 131, 159, 160, 161, 164, 165, 171, 173, 180, 182, 188, 190, 199, 200, 203, 205, 207, 211, 212, 215, 218, 221, 222, 223, 224, 226, 227, 230, 243, 244, 245, 246, 251, 252, 253, 254, 255, 256, 257], "read": [15, 28, 36, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 69, 75, 78, 82, 106, 109, 110, 111, 112, 113, 114, 159, 162, 164, 169, 171, 173, 175, 178, 195, 205, 230, 241, 242, 243, 244, 246], "output": [15, 19, 21, 24, 29, 30, 37, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 65, 68, 82, 92, 106, 107, 109, 110, 111, 112, 113, 114, 156, 162, 163, 167, 168, 169, 172, 173, 206, 213, 215, 230, 232, 233, 245, 246], "necessarili": 15, "m_name": [15, 22, 159, 160], "usual": [15, 171, 238], "standard": [15, 62, 70, 82, 90, 91, 92, 95, 117, 134, 158, 166, 167, 168, 169, 171, 172, 173, 178, 198, 208, 242, 246], "m_theorynam": [15, 159, 160], "theori": [15, 62, 82, 173, 178, 199, 209, 246, 249], "bondtempl": [16, 94, 159, 160], "bondtyp": [16, 28, 85, 91, 95, 159, 160, 164], "atom1": [17, 28, 85, 95, 159, 160], "atom2": [17, 28, 85, 95, 159, 160], "setord": [17, 159, 160], "o": [17, 92, 118, 126, 136, 158, 167, 200, 206, 215, 221, 238, 257], "getotheratom": [17, 159, 160], "represent": [18, 21, 41, 62, 82, 134, 172, 173, 178, 198, 206], "rgb": [18, 62, 82, 140, 173], "three": [18, 23, 24, 37, 127, 128, 142, 198, 203, 205, 224, 226, 227], "float": [18, 22, 27, 42, 84, 115, 118, 119, 120, 121, 123, 124, 125, 127, 130, 132, 134, 135, 136, 138, 139, 140, 142, 144, 159, 160, 167, 169, 171, 245], "rang": [18, 21, 62, 82, 124, 126, 128, 134, 140, 142, 167, 169, 173, 176, 207, 227, 236, 245], "intens": [18, 28, 245], "red": [18, 140, 142, 159, 160, 165, 198, 217, 231, 236], "green": [18, 140, 142, 159, 160, 165, 198, 217], "memori": [18, 24, 51, 95, 134, 244], "3": [18, 27, 62, 82, 84, 127, 128, 134, 140, 142, 159, 160, 167, 169, 176, 182, 186, 190, 200, 209, 212, 213, 222, 238, 241, 247, 248, 254, 255, 256], "pass": [18, 22, 27, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 68, 75, 82, 83, 84, 92, 100, 104, 106, 109, 110, 111, 112, 113, 114, 121, 122, 134, 166, 168, 173, 242, 245], "directli": [18, 49, 67, 167, 178, 189, 191, 195, 230], "opengl": [18, 123, 132, 161, 238, 244, 245, 246], "conveni": [18, 28, 43, 48, 49, 51, 66, 67, 85, 161, 205, 210, 246], "written": [18, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 82, 84, 106, 109, 110, 111, 112, 113, 114, 168, 173, 176, 178, 231], "emphasi": 18, "effici": [18, 210, 242], "layout": [18, 65, 87], "black": [18, 132, 200, 203, 221, 225, 226], "integ": [18, 22, 27, 142, 173], "255": [18, 62, 82, 134, 140, 173], "expect": [18, 23, 24, 27, 62, 82, 84, 103, 168, 169, 173, 178, 238, 246], "align": [19, 21, 132, 140, 173, 180, 181, 182, 185, 190, 191, 209, 222, 246], "see": [19, 28, 51, 62, 64, 78, 82, 85, 95, 105, 134, 142, 161, 168, 172, 173, 183, 186, 187, 190, 191, 207, 230], "setspecif": [19, 159, 160], "detail": [19, 21, 48, 51, 61, 62, 64, 65, 72, 82, 161, 167, 168, 169, 170, 172, 173, 207], "distanceunit": [19, 159, 160], "distanc": [19, 39, 41, 118, 138, 159, 160, 165, 181, 182, 207, 213, 224, 245, 246, 252], "angstrom": [19, 21, 41, 159, 160, 190, 205, 213], "bohr": [19, 159, 160, 190, 205], "setdistanceunit": [19, 159, 160], "spec": 19, "inform": [19, 24, 28, 39, 62, 82, 95, 104, 123, 134, 168, 173, 175, 178, 187, 197, 198, 203, 205, 207, 209, 210, 213, 215, 218, 223, 237, 244], "z": [19, 22, 28, 169, 173, 181, 185, 190, 191, 198, 205, 207, 211, 217, 219, 241], "6": [19, 21, 27, 62, 74, 82, 84, 123, 158, 159, 160, 167, 169, 171, 173, 190, 213, 222, 238, 246, 249, 255], "carbon": [19, 23, 28, 74, 170, 171, 173, 175, 180, 185, 201, 205, 220, 221, 225, 227, 254, 255, 256], "l": [19, 119, 178, 238], "c1": [19, 246], "gamess": [19, 107, 173, 207, 245, 246], "lattic": [19, 21, 41, 95, 173, 186, 187], "requir": [19, 24, 49, 62, 65, 82, 123, 142, 158, 167, 168, 171, 172, 173, 175, 178, 214, 232, 234, 255], "A": [19, 21, 24, 26, 28, 31, 36, 41, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 65, 66, 67, 68, 70, 75, 78, 79, 81, 82, 85, 86, 87, 90, 91, 92, 95, 96, 98, 99, 100, 102, 104, 106, 109, 110, 111, 112, 113, 114, 115, 122, 124, 126, 132, 133, 134, 136, 142, 161, 168, 173, 176, 178, 179, 182, 188, 189, 191, 193, 194, 196, 200, 203, 205, 207, 211, 212, 220, 221, 225, 231, 232, 236, 238], "liter": [19, 62, 82, 173], "optim": [19, 28, 62, 82, 169, 173, 176, 180, 182, 190, 200, 209, 215, 221, 227, 236, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 255, 256, 257], "flag": [19, 21, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 65, 67, 78, 82, 86, 98, 106, 109, 110, 111, 112, 113, 114, 140, 159, 163, 164, 168, 170, 173], "_": [19, 173], "__szxyz110": [19, 173], "replac": [19, 28, 79, 95, 168, 170, 171, 173, 178, 205, 238, 242], "text": [19, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 64, 79, 80, 95, 105, 106, 109, 110, 111, 112, 113, 114, 122, 123, 130, 137, 138, 139, 140, 141, 144, 159, 165, 167, 169, 170, 172, 173, 178, 182, 192, 193, 205, 206, 246], "126214": [19, 173], "765886": [19, 173], "000000": [19, 173], "819345": [19, 173], "564955": [19, 173], "598383": [19, 173], "795127": [19, 173], "310706": [19, 173], "370165": [19, 173], "16": [19, 84, 173, 242], "285330": [19, 173], "757144": [19, 173], "130424": [19, 173], "185837": [19, 173], "548377": [19, 173], "375303": [19, 173], "033768": [19, 173], "794407": [19, 173], "396173": [19, 173], "450760": [19, 173], "generatecoordinateblock": [19, 159, 160], "arrayset": [20, 159, 160], "concret": 20, "_size": 20, "_index": 20, "collect": [21, 61, 62, 64, 65, 82, 104, 115, 120, 121, 124, 132, 136, 161, 171, 173, 178], "common": [21, 48, 62, 82, 121, 124, 126, 129, 145, 167, 168, 173, 179, 196, 207, 215, 227, 236], "crystallograph": [21, 183], "option": [21, 48, 49, 51, 61, 63, 64, 65, 68, 72, 73, 75, 83, 92, 95, 100, 115, 134, 136, 140, 142, 159, 160, 162, 163, 164, 166, 167, 169, 170, 171, 172, 176, 182, 185, 190, 207, 209, 216, 217, 218, 231, 236, 242], "bitwis": [21, 49, 65, 140], "variou": [21, 24, 37, 62, 82, 168, 173, 197, 198, 207, 208, 210, 231, 233, 236, 237, 238, 244], "none": [21, 22, 24, 28, 39, 48, 49, 61, 78, 102, 126, 133, 134, 159, 160, 162, 163, 165, 209, 227, 244], "transformatom": [21, 95, 159, 160], "transform": [21, 39, 95, 118, 143, 178], "along": [21, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 70, 72, 73, 95, 106, 109, 110, 111, 112, 113, 114, 161, 167, 169, 172, 185, 190, 202], "wrapatomstounitcel": [21, 159, 160], "adjust": [21, 41, 81, 95, 159, 164, 187, 197, 198, 200, 205, 207, 211, 213, 218, 219, 221, 222, 223, 232, 233, 241, 246, 249], "fraction": [21, 39, 41, 95, 187, 205], "success": [21, 24, 25, 27, 28, 31, 36, 37, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 68, 69, 82, 85, 95, 106, 109, 110, 111, 112, 113, 114, 134, 159, 164, 169], "rotatetostandardorient": [21, 159, 160], "opt": [21, 61, 95, 142, 170, 171], "rotat": [21, 95, 118, 140, 159, 165, 180, 181, 185, 189, 202, 212, 217, 220, 223, 225, 236, 241, 246, 252], "axi": [21, 28, 118, 120, 132, 181, 182, 185, 190, 211, 217], "xy": [21, 37, 159, 160, 181, 185, 190], "plane": [21, 28, 118, 137, 181, 185, 190, 211, 215, 220], "trig": 21, "sinc": [21, 51, 167, 169, 171, 175, 176, 183, 186, 189, 193, 229, 236, 252], "fragil": 21, "neg": [21, 81, 236], "angl": [21, 41, 118, 200, 207, 211, 213, 221, 222, 224, 244, 245, 246, 256, 257], "found": [21, 28, 39, 43, 49, 62, 67, 78, 79, 80, 82, 84, 85, 124, 126, 161, 170, 173, 198, 203, 205, 206, 207, 210, 226, 229, 232, 237, 238, 241, 242, 243, 244, 245], "http": [21, 51, 84, 172, 175, 178, 190, 193, 194, 207, 238, 241, 242, 244, 245], "xtalopt": [21, 166], "openmolecul": 21, "net": [21, 198, 247], "misc": 21, "rotatetostdorient": 21, "pdf": 21, "setvolum": [21, 159, 160], "real": [21, 41, 42, 169, 246], "newvolum": [21, 95], "isotrop": 21, "scale": [21, 95, 118, 159, 165, 180, 184, 219, 225, 245], "volum": [21, 41, 95, 157, 159, 160, 180, 184, 186], "cubic": [21, 41], "failur": [21, 24, 25, 28, 31, 36, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 82, 95, 106, 109, 110, 111, 112, 113, 114, 134, 178, 243], "nigglireduc": [21, 159, 160], "niggli": [21, 95, 186], "reduct": [21, 95, 186], "produc": [21, 64, 122, 172, 178, 190], "canon": 21, "strive": 21, "gross": 21, "kunstlev": 21, "rw": 21, "sauter": 21, "nk": 21, "adam": 21, "pd": 21, "numer": [21, 62, 82, 115, 134, 136, 167, 168, 169, 173, 241], "stabl": [21, 27, 159, 160], "comput": [21, 118, 167, 202, 204, 207, 211, 218, 236, 237], "acta": 21, "crystallographica": 21, "foundat": 21, "crystallographi": [21, 181, 188, 193], "2003": 21, "60": 21, "modifi": [21, 27, 28, 49, 64, 81, 85, 95, 104, 118, 157, 159, 164, 168, 170, 171, 178, 188, 202, 209, 229, 236, 237], "extend": [21, 161, 174, 237, 241, 249], "isnigglireduc": [21, 159, 160], "alreadi": [21, 39, 66, 85, 95, 107, 172, 188, 200, 214, 221, 246], "gruber": 21, "cryst": 21, "1973": 21, "29": 21, "4": [21, 84, 105, 128, 140, 141, 159, 160, 166, 169, 179, 181, 186, 190, 212, 218, 222, 236, 248, 249, 255], "433": 21, "440": [21, 241], "buildsupercel": [21, 95, 159, 160, 164], "supercel": [21, 95, 180, 181, 184, 186], "expand": [21, 65, 68, 187, 188, 211], "upon": [21, 95, 126, 178], "zero": [21, 23, 28, 62, 79, 82, 95, 118, 169, 173, 176, 219, 227, 246], "setcellmatrix": [21, 41, 159, 160], "matrix3": [21, 41, 95], "newcellcolmatrix": 21, "ignor": [21, 28, 62, 82, 95, 96, 104, 142, 159, 164, 173, 175, 209, 213, 238, 245], "fractionalcoordin": [21, 159, 160], "unitcel": [21, 28, 85, 159, 160, 164, 169], "cart": [21, 41], "frac": [21, 41], "coord": [21, 28, 62, 82, 169, 171, 173, 242, 245], "atompositions3d": [21, 28, 95, 159, 160, 164], "setfractionalcoordin": [21, 159, 160], "regularli": [22, 146], "grid": [22, 167], "relat": [22, 178, 204, 231, 237], "vdw": [22, 159, 160, 242], "solventaccess": [22, 159, 160], "solventexclud": [22, 159, 160], "esp": [22, 159, 160], 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"1,3-diaxial interactions": [[250, "diaxial-interactions"]], "Tasks": [[250, "tasks"], [247, "tasks"]], "Hydrogen Clusters": [[252, "hydrogen-clusters"]], "Issues": [[252, "issues"]], "Teach": [[254, "teach"]], "Class Avogadro::MoleQueue::InputGeneratorWidget": [[64, "class-avogadro-molequeue-inputgeneratorwidget"]], "Class Avogadro::QtGui::CustomElementDialog": [[71, "class-avogadro-qtgui-customelementdialog"]], "Class Avogadro::MoleQueue::InputGenerator": [[62, "class-avogadro-molequeue-inputgenerator"]], "Script Entry Points": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md0"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md14"], [168, "script-entry-points"], [173, "script-entry-points"]], "Specifying parameters with <tt>\u2013print-options</tt>": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md1"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md15"]], "Fixed Mutually-Exclusive Parameter Lists": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md2"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md16"]], "Short Free-Form Text Parameters": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md3"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md17"], [176, "short-free-form-text-parameters"]], "Existing files": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md4"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md18"], [176, "existing-files"]], "Clamped Integer Values": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md5"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md19"]], "Boolean Parameters": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md6"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md20"], [176, "boolean-parameters"]], "Special Parameters": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md7"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md21"], [173, "special-parameters"]], "Syntax Highlighting": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md8"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md22"], [173, "syntax-highlighting"]], "Requesting Full Structure of Current Molecule": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md9"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md23"], [173, "requesting-full-structure-of-current-molecule"]], "Handling User Selections: <tt>\u2013generate-input</tt>": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md10"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md24"]], "Automatic Generation of Geometry": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md11"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md25"], [173, "automatic-generation-of-geometry"]], "Error Handling": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md12"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md26"], [173, "error-handling"]], "Debugging": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md13"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md27"], [168, "debugging"], [173, "debugging"]], "Class Avogadro::Io::MdlFormat": [[55, "class-avogadro-io-mdlformat"]], "Class Avogadro::MoleQueue::BatchJob": [[61, "class-avogadro-molequeue-batchjob"]], "Class Avogadro::MoleQueue::MoleQueueWidget": [[68, "class-avogadro-molequeue-molequeuewidget"]], "Class Avogadro::QtGui::ElementItem": [[73, "class-avogadro-qtgui-elementitem"]], "Class Avogadro::Io::XyzFormat": [[60, "class-avogadro-io-xyzformat"]], "Class Avogadro::MoleQueue::MoleQueueQueueListModel": [[67, "class-avogadro-molequeue-molequeuequeuelistmodel"]], "Class Avogadro::Io::OutcarFormat": [[56, "class-avogadro-io-outcarformat"]], "Class Avogadro::Io::PoscarFormat": [[58, "class-avogadro-io-poscarformat"]], "Class Avogadro::QtGui::ContainerWidget": [[70, "class-avogadro-qtgui-containerwidget"]], "Class Avogadro::Io::Hdf5DataFormat": [[51, "class-avogadro-io-hdf5dataformat"]], "Class Avogadro::Io::LammpsTrajectoryFormat": [[53, "class-avogadro-io-lammpstrajectoryformat"]], "Class Avogadro::Io::PdbFormat": [[57, "class-avogadro-io-pdbformat"]], "Class Avogadro::MoleQueue::MoleQueueDialog": [[65, "class-avogadro-molequeue-molequeuedialog"]], "Class Avogadro::Io::MMTFFormat": [[54, "class-avogadro-io-mmtfformat"]], "Class Avogadro::QtGui::BackgroundFileFormat": [[69, "class-avogadro-qtgui-backgroundfileformat"]], "Class Avogadro::QtGui::ElementDetail": [[72, "class-avogadro-qtgui-elementdetail"]], "Class Avogadro::Io::TrrFormat": [[59, "class-avogadro-io-trrformat"]], "Class Avogadro::QtGui::ElementTranslator": [[74, "class-avogadro-qtgui-elementtranslator"]], "Class Avogadro::Io::LammpsDataFormat": [[52, "class-avogadro-io-lammpsdataformat"]], "Class Avogadro::Io::GromacsFormat": [[50, "class-avogadro-io-gromacsformat"]], "Class Avogadro::MoleQueue::MoleQueueManager": [[66, "class-avogadro-molequeue-molequeuemanager"]], "Class Avogadro::MoleQueue::InputGeneratorDialog": [[63, "class-avogadro-molequeue-inputgeneratordialog"]], "Class Avogadro::QtGui::RWBond": [[94, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::ExtensionPlugin": [[75, "class-avogadro-qtgui-extensionplugin"]], "Class Avogadro::QtGui::FileBrowseWidget": [[77, "class-avogadro-qtgui-filebrowsewidget"]], "Class Avogadro::QtGui::RWMolecule": [[95, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::PeriodicTableScene": [[88, "class-avogadro-qtgui-periodictablescene"]], "Class Avogadro::QtGui::GenericHighlighter": [[79, "class-avogadro-qtgui-generichighlighter"]], "Class Avogadro::QtGui::RWAtom": [[93, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::QtGui::PeriodicTableView": [[89, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::MoleculeModel": [[86, "class-avogadro-qtgui-moleculemodel"]], "Class Avogadro::QtGui::FileFormatDialog": [[78, "class-avogadro-qtgui-fileformatdialog"]], "Class Avogadro::QtGui::ScriptLoader": [[99, "class-avogadro-qtgui-scriptloader"]], "Class Avogadro::QtGui::PersistentAtom": [[90, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QtGui::Molecule": [[85, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::MeshGenerator": [[84, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::InterfaceWidget": [[83, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::ExtensionPluginFactory": [[76, "class-avogadro-qtgui-extensionpluginfactory"]], "Class Avogadro::QtGui::PersistentBond": [[91, "class-avogadro-qtgui-persistentbond"]], "Class Avogadro::QtGui::MultiViewWidget": [[87, "class-avogadro-qtgui-multiviewwidget"]], "Class Avogadro::QtGui::ScenePluginModel": [[98, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QtGui::PythonScript": [[92, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::ScenePlugin": [[96, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[80, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QtGui::ScenePluginFactory": [[97, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QtGui::HydrogenTools": [[81, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtGui::InterfaceScript": [[82, "class-avogadro-qtgui-interfacescript"]], "Auto-Optimize Tool": [[218, "auto-optimize-tool"]], "Force Fields & Algorithms": [[218, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[218, "fixing-ignoring-selections"]], "Build Menu": [[205, "build-menu"]], "Cartesian Editor\u2026": [[205, "cartesian-editor"]], "1. Sort by\u2026": [[205, "sort-by"]], "2. Unit of Measure": [[205, "unit-of-measure"]], "3. Editing & Modifying Data": [[205, "editing-modifying-data"]], "Change H to Methyl": [[205, "change-h-to-methyl"]], "Add Hydrogens": [[205, "add-hydrogens"]], "Add Hydrogens for pH\u2026": [[205, "add-hydrogens-for-ph"]], "Remove Hydrogens": [[205, "remove-hydrogens"]], "Insert": [[205, "insert"]], "Invert Chirality": [[205, "invert-chirality"]], "Super Cell Builder\u2026": [[205, "super-cell-builder"]], "Nanotube Builder\u2026": [[205, "nanotube-builder"]], "User Guide": [[204, "user-guide"]], "Avogadro: Molecular Editor and Visualization": [[204, "avogadro-molecular-editor-and-visualization"], [179, "avogadro-molecular-editor-and-visualization"]], "Avogadro 2": [[204, "avogadro-2"]], "View Menu": [[211, "view-menu"]], "New View": [[211, "new-view"]], "Duplicate View": [[211, "duplicate-view"]], "Detach View": [[211, "detach-view"]], "Close View": [[211, "close-view"]], "Center": [[211, "center"]], "Align View to Axes": [[211, "align-view-to-axes"]], "Full Screen": [[211, "full-screen"]], "Reset Display Types": [[211, "reset-display-types"]], "Set Background Color\u2026": [[211, "set-background-color"]], "Projection": [[211, "projection"]], "Display Axes": [[211, "display-axes"]], "Debug Information": [[211, "debug-information"]], "Use Quick Render": [[211, "use-quick-render"]], "All Molecules in File\u2026": [[211, "all-molecules-in-file"]], "Crystal View Options\u2026": [[211, "crystal-view-options"]], "Properties": [[211, "properties"]], "Enabling additional force fields": [[214, "enabling-additional-force-fields"]], "Creating an avogadro conda environment": [[214, "creating-an-avogadro-conda-environment"]], "Setting the Python path": [[214, "setting-the-python-path"]], "Edit Menu": [[206, "edit-menu"]], "Undo": [[206, "undo"]], "Redo": [[206, "redo"]], "Cut": [[206, "cut"]], "Copy": [[206, "copy"]], "Copy As": [[206, "copy-as"]], "Paste": [[206, "paste"]], "Clear": [[206, "clear"]], "Select All": [[206, "select-all"], [210, "select-all"]], "Select None": [[206, "select-none"], [210, "select-none"]], "Menus": [[209, "menus"], [209, null]], "Introduction to Molecular Mechanics": [[215, "introduction-to-molecular-mechanics"]], "UFF": [[215, "uff"]], "MMFF94(s)": [[215, "mmff94-s"]], "GAFF": [[215, "gaff"]], "Align Tool": [[217, "align-tool"]], "Extension Menu": [[207, "extension-menu"]], "Animation": [[207, "animation"]], "Optimize Geometry": [[207, "optimize-geometry"]], "Molecular Mechanics": [[207, "molecular-mechanics"]], "Setup Force Field\u2026": [[207, "setup-force-field"]], "Calculate Energy": [[207, "calculate-energy"]], "Conformer Search": [[207, "conformer-search"]], "Constraints": [[207, "constraints"], [213, "constraints"]], "Ignore Selection": [[207, "ignore-selection"]], "Fix Selected Atoms": [[207, "fix-selected-atoms"]], "Avogadro Extensions\u2013Plugins": [[207, "avogadro-extensionsplugins"]], "General \u201cHow To\u201d for Plugins": [[207, "general-how-to-for-plugins"]], "Running Gaussian": [[207, "running-gaussian"]], "Molecular Orbitals": [[207, "molecular-orbitals"]], "QTAIM (Quantum Theory of Atoms in Molecules)": [[207, "qtaim-quantum-theory-of-atoms-in-molecules"], [198, "qtaim-quantum-theory-of-atoms-in-molecules"]], "Spectra\u2026": [[207, "spectra"]], "Create Surfaces\u2026": [[207, "create-surfaces"]], "Tools": [[222, "tools"], [222, null]], "Measure Tool": [[224, "measure-tool"]], "Making Selections": [[203, "making-selections"]], "Getting Started": [[201, "getting-started"], [201, null]], "Drawing Molecules": [[200, "drawing-molecules"]], "Creating Carbon Dioxide": [[200, "creating-carbon-dioxide"]], "Bond-Centric Manipulate Tool": [[220, "bond-centric-manipulate-tool"]], "Starting with the basics:": [[220, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[220, "adjusting-bonds-and-torsion-angles"]], "Geometry Constraints": [[213, "geometry-constraints"]], "Example": [[213, "example"]], "Optimizations": [[213, "optimizations"]], "Example cont.": [[213, "example-cont"]], "Finding Conformers of Molecules": [[212, "finding-conformers-of-molecules"]], "Start with your molecule of interest": [[212, "start-with-your-molecule-of-interest"]], "Optimize the geometry": [[212, "optimize-the-geometry"]], "Change the force field options": [[212, "change-the-force-field-options"]], "Set the conformer search options": [[212, "set-the-conformer-search-options"]], "Pick a search method and start the search": [[212, "pick-a-search-method-and-start-the-search"]], "Draw Tool": [[221, "draw-tool"]], "1. Creating a Molecule": [[221, "creating-a-molecule"]], "2.": [[221, "id1"]], "3.": [[221, "id2"]], "4.": [[221, "id3"]], "5.": [[221, "id4"]], "6.": [[221, "id5"]], "7.": [[221, "id6"]], "8.": [[221, "id7"]], "9.": [[221, "id8"]], "Introduction": [[202, "introduction"]], "Opening a File": [[202, "opening-a-file"]], "Navigation": [[202, "navigation"]], "Manipulate Tool": [[223, "manipulate-tool"]], "File Menu": [[208, "file-menu"]], "New": [[208, "new"]], "Open": [[208, "open"]], "Open Recent": [[208, "open-recent"]], "Close": [[208, "close"]], "Save": [[208, "save"]], "Save As\u2026": [[208, "save-as"]], "Revert to Saved": [[208, "revert-to-saved"]], "Import": [[208, "import"]], "Export": [[208, "export"]], "Auto-Rotate Tool": [[219, "auto-rotate-tool"]], "Optimizing Geometry": [[216, "optimizing-geometry"]], "Optimization": [[216, null]], "Select Menu": [[210, "select-menu"]], "Invert Selection": [[210, "invert-selection"]], "Select SMARTS\u2026": [[210, "select-smarts"]], "Select by Element\u2026": [[210, "select-by-element"]], "Select by Residue\u2026": [[210, "select-by-residue"]], "Select Solvent": [[210, "select-solvent"]], "Add Name Selection\u2026": [[210, "add-name-selection"]], "Class Avogadro::Io::DcdFormat": [[47, "class-avogadro-io-dcdformat"]], "Class Avogadro::Core::Mesh": [[27, "class-avogadro-core-mesh"]], "Class Avogadro::Core::SymbolAtomTyper": [[40, "class-avogadro-core-symbolatomtyper"]], "Class Avogadro::Core::UnitCell": [[41, "class-avogadro-core-unitcell"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[44, "class-avogadro-core-internal-arrayrefcontainer"]], "Class Avogadro::Core::Residue": [[33, "class-avogadro-core-residue"]], "Class Avogadro::Core::Molecule": [[28, "class-avogadro-core-molecule"]], "Class Avogadro::Core::Mutex": [[31, "class-avogadro-core-mutex"]], "Class Avogadro::Core::RingPerceiver": [[35, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::SpaceGroups": [[39, "class-avogadro-core-spacegroups"]], "Class Avogadro::Io::CmlFormat": [[46, "class-avogadro-io-cmlformat"]], "Class Avogadro::Io::FileFormatManager": [[49, "class-avogadro-io-fileformatmanager"]], "Class Avogadro::Core::SlaterSet": [[37, "class-avogadro-core-slaterset"]], "Class Avogadro::Core::VariantMap": [[43, "class-avogadro-core-variantmap"]], "Class Avogadro::Core::GaussianSetTools": [[25, "class-avogadro-core-gaussiansettools"]], "Class Avogadro::Core::MoleculeDeserializer": [[29, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Core::NameAtomTyper": [[32, "class-avogadro-core-nameatomtyper"]], "Class Avogadro::Core::SharedMutex": [[36, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Core::Variant": [[42, "class-avogadro-core-variant"]], "Class Avogadro::Io::FileFormat": [[48, "class-avogadro-io-fileformat"]], "Class Avogadro::Core::Graph": [[26, "class-avogadro-core-graph"]], "Class Avogadro::Io::CjsonFormat": [[45, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Core::ResidueData": [[34, "class-avogadro-core-residuedata"]], "Class Avogadro::Core::MoleculeSerializer": [[30, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Core::SlaterSetTools": [[38, "class-avogadro-core-slatersettools"]], "Building Source Code": [[238, "building-source-code"]], "Cloning Repositories": [[238, "cloning-repositories"]], "Updating": [[238, "updating"]], "Prerequisites": [[238, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[238, "debian-based-distribution-or-ubuntu"]], "Building": [[238, "building"]], "Finding Qt, Windows Generators": [[238, "finding-qt-windows-generators"]], "Normal Development": [[238, "normal-development"]], "Build Tree Layout": [[238, "build-tree-layout"]], "Running Executables": [[238, "running-executables"]], "Building Packages": [[238, "building-packages"]], "What\u2019s New in Avogadro 2": [[234, "whats-new-in-avogadro-2"]], "Tutorials": [[228, "tutorials"], [228, null]], "Release Notes v1.95.0": [[242, "release-notes-v1-95-0"]], "Changes": [[242, "changes"], [244, "changes"]], "\u2728 Features": [[242, "features"], [244, "features"], [245, "features"], [243, "features"], [246, "features"]], "\ud83d\udc1b Bug Fixes": [[242, "bug-fixes"], [244, "bug-fixes"], [245, "bug-fixes"], [243, "bug-fixes"], [246, "bug-fixes"], [241, "bug-fixes"]], "\ud83e\uddf0 Maintenance": [[242, "maintenance"], [244, "maintenance"], [245, "maintenance"], [243, "maintenance"], [246, "maintenance"], [241, "maintenance"]], "\ud83d\udcda Translations": [[242, "translations"], [244, "translations"], [245, "translations"], [243, "translations"], [246, "translations"]], "Release Notes v1.96.0": [[244, "release-notes-v1-96-0"]], "\ud83d\ude80 Performance Fixes": [[244, "performance-fixes"]], "Acid-Base Properties of Amino Acids": [[247, "acid-base-properties-of-amino-acids"]], "Alkene Isomers": [[248, "alkene-isomers"]], "Release Notes v1.97.0": [[245, "release-notes-v1-97-0"]], "Highlights (tldr)": [[245, "highlights-tldr"], [246, "highlights-tldr"]], "\ud83d\ude80 Performance Improvements": [[245, "performance-improvements"], [246, "performance-improvements"]], "Basic VSEPR": [[249, "basic-vsepr"]], "Viewing Molecular Orbitals": [[232, "viewing-molecular-orbitals"]], "Configure": [[232, "configure"]], "Install": [[239, "install"], [237, "install"]], "Release Notes v1.95.1": [[243, "release-notes-v1-95-1"]], "Selection Tool": [[226, "selection-tool"]], "Features": [[237, "features"], [241, "features"]], "Resources": [[237, "resources"]], "Connecting with the Avogadro community": [[237, "connecting-with-the-avogadro-community"]], "Navigate Tool": [[225, "navigate-tool"]], "Version History": [[240, "version-history"], [240, null]], "Naming a Molecule": [[229, "naming-a-molecule"]], "Interface Changes": [[235, "interface-changes"]], "Release Notes v1.98.0": [[246, "release-notes-v1-98-0"]], "Major New Features": [[236, "major-new-features"]], "Speed and Stability": [[236, "speed-and-stability"]], "Rendering": [[236, "rendering"]], "New real-time shadows and depth effects": [[236, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose contact\u201d rendering": [[236, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[236, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon / ribbon styles for proteins": [[236, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[236, "layers"]], "Symmetry Properties": [[236, "symmetry-properties"]], "Template Tool": [[236, "template-tool"], [227, "template-tool"]], "Solvent Accessible and Solvent Excluded Surfaces": [[236, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible Electrostatics Models": [[236, "flexible-electrostatics-models"]], "New Analysis Tools": [[236, "new-analysis-tools"]], "Python Commands / Plugins": [[236, "python-commands-plugins"]], "Python Scripting and Jupyter Integration": [[236, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[236, "new-and-updated-interfaces-to-external-programs"]], "Viewing Electrostatic Potential Maps": [[231, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[231, "changing-surface-settings"]], "Viewing Vibrations": [[233, "viewing-vibrations"]], "Release Notes v1.94.0": [[241, "release-notes-v1-94-0"]], "\ud83d\udc0d Python Improvements": [[241, "python-improvements"]], "Inserting Atoms with Specific Geometry": [[227, "inserting-atoms-with-specific-geometry"]], "Attaching Ligands": [[227, "attaching-ligands"]], "Attaching Functional Groups": [[227, "attaching-functional-groups"]], "Creating New Ligands": [[227, "creating-new-ligands"]], "Creating New Haptic Ligands": [[227, "creating-new-haptic-ligands"]], "Using QTAIM (Atoms in Molecules) Analysis": [[230, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[230, "start-with-a-wfn-file"]], "VTK Classes": [[177, "vtk-classes"]], "Importing from the Protein Data Bank (PDB)": [[193, "importing-from-the-protein-data-bank-pdb"]], "Importing Directly": [[193, "importing-directly"]], "Reading a Downloaded PDB file": [[193, "reading-a-downloaded-pdb-file"]], "Building Molecule-Surface Interactions": [[185, "building-molecule-surface-interactions"]], "Start with a generated Crystal Surface": [[185, "start-with-a-generated-crystal-surface"]], "New Window: Create our Molecule": [[185, "new-window-create-our-molecule"]], "Installing Script Plugins": [[175, "installing-script-plugins"]], "Directories": [[175, "directories"]], "Plugin Packages and Repositories": [[175, "plugin-packages-and-repositories"]], "Adding to the Plugin Directory": [[175, "adding-to-the-plugin-directory"]], "Building a Polymer Unit Cell": [[182, "building-a-polymer-unit-cell"]], "Building Carbon Nanotubes": [[190, "building-carbon-nanotubes"]], "Scaling Crystal Cell Volume": [[187, "scaling-crystal-cell-volume"]], "Reducing Crystals to a Primitive Unit Cell": [[186, "reducing-crystals-to-a-primitive-unit-cell"]], "Coloring Part of a Molecules": [[197, "coloring-part-of-a-molecules"]], "Hemoglobin": [[197, "hemoglobin"]], "Select by Residue": [[197, "select-by-residue"]], "Select by Element": [[197, "select-by-element"]], "Building DNA or RNA": [[191, "building-dna-or-rna"]], "Importing Molecules by Name": [[194, "importing-molecules-by-name"]], "Building a Supercell": [[188, "building-a-supercell"]], "Creating a Surface": [[188, "creating-a-surface"]], "Script Interfaces": [[176, "script-interfaces"]], "Fixed String Lists (Pop-up menus)": [[176, "fixed-string-lists-pop-up-menus"]], "Integer Values": [[176, "integer-values"]], "Floating-point values": [[176, "floating-point-values"]], "Display Types": [[199, "display-types"], [199, null]], "Building Molecules": [[195, "building-molecules"], [195, null]], "License": [[178, "license"]], "Creative Commons Attribution-ShareAlike 4.0 International": [[178, "creative-commons-attribution-sharealike-4-0-international"]], "Using Creative Commons Public Licenses": [[178, "using-creative-commons-public-licenses"]], "Creative Commons Attribution-ShareAlike 4.0 International Public License": [[178, "creative-commons-attribution-sharealike-4-0-international-public-license"]], "Section 1 \u2013 Definitions.": [[178, "section-1-definitions"]], "Section 2 \u2013 Scope.": [[178, "section-2-scope"]], "Section 3 \u2013 License Conditions.": [[178, "section-3-license-conditions"]], "Section 4 \u2013 Sui Generis Database Rights.": [[178, "section-4-sui-generis-database-rights"]], "Section 5 \u2013 Disclaimer of Warranties and Limitation of Liability.": [[178, "section-5-disclaimer-of-warranties-and-limitation-of-liability"]], "Section 6 \u2013 Term and Termination.": [[178, "section-6-term-and-termination"]], "Section 7 \u2013 Other Terms and Conditions.": [[178, "section-7-other-terms-and-conditions"]], "Section 8 \u2013 Interpretation.": [[178, "section-8-interpretation"]], "Building Materials": [[184, "building-materials"], [184, null]], "Perceiving Crystall Symmetry": [[183, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[183, "open-a-crystal-file"]], "Making a Crystal Surface Slab": [[181, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[181, "import-the-appropriate-crystal-structure"]], "Building a Peptide": [[189, "building-a-peptide"]], "Building with SMILES": [[192, "building-with-smiles"]], "Different Display Styles": [[198, "different-display-styles"]], "Locating Display Types": [[198, "locating-display-types"]], "Axes": [[198, "axes"]], "Ball and Stick": [[198, "ball-and-stick"]], "Cartoon": [[198, "cartoon"]], "Dipole": [[198, "dipole"]], "Force": [[198, "force"]], "Hydrogen Bond": [[198, "hydrogen-bond"]], "Label": [[198, "label"]], "Polygon": [[198, "polygon"]], "Ribbon": [[198, "ribbon"]], "Ring": [[198, "ring"]], "Stick": [[198, "stick"]], "Surfaces": [[198, "surfaces"]], "Van der Waals Spheres": [[198, "van-der-waals-spheres"]], "Wireframe": [[198, "wireframe"]], "Insert Molecular Fragments": [[196, "insert-molecular-fragments"]], "Table of contents": [[180, "table-of-contents"]], "Example Plugin Script - Part 1": [[170, "example-plugin-script-part-1"]], "The Main function:": [[170, "the-main-function"]], "Input Arguments": [[170, "input-arguments"]], "getOptions() Function": [[170, "getoptions-function"]], "Class Avogadro::TypeTraits< short >": [[152, "class-avogadro-typetraits-short"]], "Command Scripts": [[168, "command-scripts"]], "Specifying UI options with \u2013print-options": [[168, "specifying-ui-options-with-print-options"]], "Returning Data": [[168, "returning-data"]], "Returning Data in a Specific File Format": [[168, "returning-data-in-a-specific-file-format"]], "Appending New Atoms and Bonds": [[168, "appending-new-atoms-and-bonds"]], "Bonding New Atoms": [[168, "bonding-new-atoms"]], "Selected Atoms": [[168, "selected-atoms"]], "Class Avogadro::TypeTraits< unsigned short >": [[155, "class-avogadro-typetraits-unsigned-short"]], "Energy / Force Fields": [[169, "energy-force-fields"]], "Identify the Script with --metadata": [[169, "identify-the-script-with-metadata"], [167, "identify-the-script-with-metadata"]], "Calculating Energies and Gradients": [[169, "calculating-energies-and-gradients"]], "Unit Cells, Total Charge, and Spin Multiplicity": [[169, "unit-cells-total-charge-and-spin-multiplicity"]], "Lattice Vectors and Fractional Coordinates": [[169, "lattice-vectors-and-fractional-coordinates"]], "IO Classes": [[162, "io-classes"]], "Example Plugin Script - Part 2": [[171, "example-plugin-script-part-2"]], "Providing Input to Run Command": [[171, "providing-input-to-run-command"]], "runCommand() Function": [[171, "runcommand-function"]], "Operation Function": [[171, "operation-function"]], "Retrieving necessary components": [[171, "retrieving-necessary-components"]], "Support for Selection": [[171, "support-for-selection"]], "Sample Input and Output": [[171, "sample-input-and-output"]], "Class Avogadro::TypeTraits< float >": [[150, "class-avogadro-typetraits-float"]], "Script Plugins": [[174, "script-plugins"], [161, "script-plugins"]], "QtGui Classes": [[164, "qtgui-classes"]], "Rendering Classes": [[165, "rendering-classes"]], "Class vtkAvogadroActor": [[158, "class-vtkavogadroactor"]], "File Formats": [[172, "file-formats"]], "Identify the Format with --metadata": [[172, "identify-the-format-with-metadata"]], "Reading a format with --read": [[172, "reading-a-format-with-read"]], "Writing a format with --write": [[172, "writing-a-format-with-write"]], "Class Avogadro::TypeTraits< int >": [[151, "class-avogadro-typetraits-int"]], "Class Avogadro::VTK::vtkGLWidget": [[157, "class-avogadro-vtk-vtkglwidget"]], "Class Avogadro::TypeTraits< unsigned char >": [[153, "class-avogadro-typetraits-unsigned-char"]], "Class List": [[159, "class-list"]], "Class Avogadro::VTK::VtkPlot": [[156, "class-avogadro-vtk-vtkplot"]], "Develop": [[161, "develop"]], "External Scripting": [[161, "external-scripting"]], "Libraries": [[161, "libraries"]], "Main Classes": [[161, "main-classes"]], "Charges / Electrostatics": [[167, "charges-electrostatics"]], "Calculating Atomic Partial Charges with --charge": [[167, "calculating-atomic-partial-charges-with-charge"]], "Generating Electrostatic Potentials with --potential": [[167, "generating-electrostatic-potentials-with-potential"]], "Class Avogadro::TypeTraits< unsigned int >": [[154, "class-avogadro-typetraits-unsigned-int"]], "MoleQueue Classes": [[163, "molequeue-classes"]], "Core Classes": [[160, "core-classes"]], "Input Generators": [[173, "input-generators"]], "Specifying parameters with --print-options": [[173, "specifying-parameters-with-print-options"]], "Handling User Selections: --generate-input": [[173, "handling-user-selections-generate-input"]], "Coordinate Blocks": [[173, "coordinate-blocks"]], "Avogadro Remote Procedure Call (RPC)": [[166, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[166, "rpc-protocol"]], "Methods": [[166, "methods"]], "Class Avogadro::Rendering::Visitor": [[145, "class-avogadro-rendering-visitor"]], "Class Avogadro::Rendering::Shader": [[133, "class-avogadro-rendering-shader"]], "Class Avogadro::Rendering::TextLabel2D": [[137, "class-avogadro-rendering-textlabel2d"]], "Class Avogadro::Rendering::TextRenderStrategy": [[141, "class-avogadro-rendering-textrenderstrategy"]], "Class Avogadro::Rendering::VolumeGeometry": [[146, "class-avogadro-rendering-volumegeometry"]], "Class Avogadro::Rendering::TextLabel3D": [[138, "class-avogadro-rendering-textlabel3d"]], "Class Avogadro::Rendering::TextLabelBase": [[139, "class-avogadro-rendering-textlabelbase"]], "Class Avogadro::Rendering::POVRayVisitor": [[130, "class-avogadro-rendering-povrayvisitor"]], "Class Avogadro::Rendering::GroupNode": [[126, "class-avogadro-rendering-groupnode"]], "Class Avogadro::Rendering::Node": [[129, "class-avogadro-rendering-node"]], "Class Avogadro::Rendering::SphereGeometry": [[136, "class-avogadro-rendering-spheregeometry"]], "Class Avogadro::TypeTraits< double >": [[149, "class-avogadro-typetraits-double"]], "Class Avogadro::Rendering::ShaderProgram": [[134, "class-avogadro-rendering-shaderprogram"]], "Class Avogadro::Rendering::TransformNode": [[143, "class-avogadro-rendering-transformnode"]], "Class Avogadro::TypeTraits< char >": [[148, "class-avogadro-typetraits-char"]], "Class Avogadro::Rendering::GeometryVisitor": [[125, "class-avogadro-rendering-geometryvisitor"]], "Class Avogadro::Rendering::Texture2D": [[142, "class-avogadro-rendering-texture2d"]], "Class Avogadro::Rendering::Sphere": [[135, "class-avogadro-rendering-sphere"]], "Class Avogadro::Rendering::LineStripGeometry": [[127, "class-avogadro-rendering-linestripgeometry"]], "Class Avogadro::Rendering::Primitive": [[131, "class-avogadro-rendering-primitive"]], "Class Avogadro::Rendering::VRMLVisitor": [[144, "class-avogadro-rendering-vrmlvisitor"]], "Class Avogadro::TypeTraits": [[147, "class-avogadro-typetraits"]], "Class Avogadro::Rendering::MeshGeometry": [[128, "class-avogadro-rendering-meshgeometry"]], "Class Avogadro::Rendering::Scene": [[132, "class-avogadro-rendering-scene"]], "Class Avogadro::Rendering::TextProperties": [[140, "class-avogadro-rendering-textproperties"]], "Class Avogadro::QuantumIO::MoldenFile": [[111, "class-avogadro-quantumio-moldenfile"]], "Class Avogadro::QuantumIO::GaussianCube": [[109, "class-avogadro-quantumio-gaussiancube"]], "Class Avogadro::QtOpenGL::QtTextRenderStrategy": [[105, "class-avogadro-qtopengl-qttextrenderstrategy"]], "Class Avogadro::QuantumIO::GUKBasisSet": [[107, "class-avogadro-quantumio-gukbasisset"]], "Class Avogadro::Rendering::GLRenderVisitor": [[122, "class-avogadro-rendering-glrendervisitor"]], "Class Avogadro::QtGui::ViewFactory": [[102, 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Avogadro::Core::MoleculeSerializer", "Class Avogadro::Core::Mutex", "Class Avogadro::Core::NameAtomTyper", "Class Avogadro::Core::Residue", "Class Avogadro::Core::ResidueData", "Class Avogadro::Core::RingPerceiver", "Class Avogadro::Core::SharedMutex", "Class Avogadro::Core::SlaterSet", "Class Avogadro::Core::SlaterSetTools", "Class Avogadro::Core::SpaceGroups", "Class Avogadro::Core::SymbolAtomTyper", "Class Avogadro::Core::UnitCell", "Class Avogadro::Core::Variant", "Class Avogadro::Core::VariantMap", "Class Avogadro::Core::internal::ArrayRefContainer", "Class Avogadro::Io::CjsonFormat", "Class Avogadro::Io::CmlFormat", "Class Avogadro::Io::DcdFormat", "Class Avogadro::Io::FileFormat", "Class Avogadro::Io::FileFormatManager", "Class Avogadro::Io::GromacsFormat", "Class Avogadro::Io::Hdf5DataFormat", "Class Avogadro::Io::LammpsDataFormat", "Class Avogadro::Io::LammpsTrajectoryFormat", "Class Avogadro::Io::MMTFFormat", "Class Avogadro::Io::MdlFormat", "Class Avogadro::Io::OutcarFormat", "Class Avogadro::Io::PdbFormat", "Class Avogadro::Io::PoscarFormat", "Class Avogadro::Io::TrrFormat", "Class Avogadro::Io::XyzFormat", "Class Avogadro::MoleQueue::BatchJob", "Class Avogadro::MoleQueue::InputGenerator", "Class Avogadro::MoleQueue::InputGeneratorDialog", "Class Avogadro::MoleQueue::InputGeneratorWidget", "Class Avogadro::MoleQueue::MoleQueueDialog", "Class Avogadro::MoleQueue::MoleQueueManager", "Class Avogadro::MoleQueue::MoleQueueQueueListModel", "Class Avogadro::MoleQueue::MoleQueueWidget", "Class Avogadro::QtGui::BackgroundFileFormat", "Class Avogadro::QtGui::ContainerWidget", "Class Avogadro::QtGui::CustomElementDialog", "Class Avogadro::QtGui::ElementDetail", "Class Avogadro::QtGui::ElementItem", "Class Avogadro::QtGui::ElementTranslator", "Class Avogadro::QtGui::ExtensionPlugin", "Class Avogadro::QtGui::ExtensionPluginFactory", "Class Avogadro::QtGui::FileBrowseWidget", "Class Avogadro::QtGui::FileFormatDialog", "Class Avogadro::QtGui::GenericHighlighter", "Class Avogadro::QtGui::GenericHighlighter::Rule", "Class Avogadro::QtGui::HydrogenTools", "Class Avogadro::QtGui::InterfaceScript", "Class Avogadro::QtGui::InterfaceWidget", "Class Avogadro::QtGui::MeshGenerator", "Class Avogadro::QtGui::Molecule", "Class Avogadro::QtGui::MoleculeModel", "Class Avogadro::QtGui::MultiViewWidget", "Class Avogadro::QtGui::PeriodicTableScene", "Class Avogadro::QtGui::PeriodicTableView", "Class Avogadro::QtGui::PersistentAtom", "Class Avogadro::QtGui::PersistentBond", "Class Avogadro::QtGui::PythonScript", "Class Avogadro::QtGui::RWAtom", "Class Avogadro::QtGui::RWBond", "Class Avogadro::QtGui::RWMolecule", "Class Avogadro::QtGui::ScenePlugin", "Class Avogadro::QtGui::ScenePluginFactory", "Class Avogadro::QtGui::ScenePluginModel", "Class Avogadro::QtGui::ScriptLoader", "Class Avogadro::QtGui::ToolPlugin", "Class Avogadro::QtGui::ToolPluginFactory", "Class Avogadro::QtGui::ViewFactory", "Class Avogadro::QtOpenGL::ActiveObjects", "Class Avogadro::QtOpenGL::GLWidget", "Class Avogadro::QtOpenGL::QtTextRenderStrategy", "Class Avogadro::QuantumIO::GAMESSUSOutput", "Class Avogadro::QuantumIO::GUKBasisSet", "Class Avogadro::QuantumIO::GamessukOut", "Class Avogadro::QuantumIO::GaussianCube", "Class Avogadro::QuantumIO::GaussianFchk", "Class Avogadro::QuantumIO::MoldenFile", "Class Avogadro::QuantumIO::MopacAux", "Class Avogadro::QuantumIO::NWChemJson", "Class Avogadro::QuantumIO::NWChemLog", "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry", "Class Avogadro::Rendering::ArrowGeometry", "Class Avogadro::Rendering::BufferObject", "Class Avogadro::Rendering::Camera", "Class Avogadro::Rendering::Cylinder", "Class Avogadro::Rendering::CylinderGeometry", "Class Avogadro::Rendering::Drawable", "Class Avogadro::Rendering::GLRenderVisitor", "Class Avogadro::Rendering::GLRenderer", "Class Avogadro::Rendering::GeometryNode", "Class Avogadro::Rendering::GeometryVisitor", "Class Avogadro::Rendering::GroupNode", "Class Avogadro::Rendering::LineStripGeometry", "Class Avogadro::Rendering::MeshGeometry", "Class Avogadro::Rendering::Node", "Class Avogadro::Rendering::POVRayVisitor", "Class Avogadro::Rendering::Primitive", "Class Avogadro::Rendering::Scene", "Class Avogadro::Rendering::Shader", "Class Avogadro::Rendering::ShaderProgram", "Class Avogadro::Rendering::Sphere", "Class Avogadro::Rendering::SphereGeometry", "Class Avogadro::Rendering::TextLabel2D", "Class Avogadro::Rendering::TextLabel3D", "Class Avogadro::Rendering::TextLabelBase", "Class Avogadro::Rendering::TextProperties", "Class Avogadro::Rendering::TextRenderStrategy", "Class Avogadro::Rendering::Texture2D", "Class Avogadro::Rendering::TransformNode", "Class Avogadro::Rendering::VRMLVisitor", "Class Avogadro::Rendering::Visitor", "Class Avogadro::Rendering::VolumeGeometry", "Class Avogadro::TypeTraits", "Class Avogadro::TypeTraits&lt; char &gt;", "Class Avogadro::TypeTraits&lt; double &gt;", "Class Avogadro::TypeTraits&lt; float &gt;", "Class Avogadro::TypeTraits&lt; int &gt;", "Class Avogadro::TypeTraits&lt; short &gt;", "Class Avogadro::TypeTraits&lt; unsigned char &gt;", "Class Avogadro::TypeTraits&lt; unsigned int &gt;", "Class Avogadro::TypeTraits&lt; unsigned short &gt;", "Class Avogadro::VTK::VtkPlot", "Class Avogadro::VTK::vtkGLWidget", "Class vtkAvogadroActor", "Class List", "Core Classes", "Develop", "IO Classes", "MoleQueue Classes", "QtGui Classes", "Rendering Classes", "Avogadro Remote Procedure Call (RPC)", "Charges / Electrostatics", "Command Scripts", "Energy / Force Fields", "Example Plugin Script - Part 1", "Example Plugin Script - Part 2", "File Formats", "Input Generators", "Script Plugins", "Installing Script Plugins", "Script Interfaces", "VTK Classes", "License", "Avogadro: Molecular Editor and Visualization", "Table of contents", "Making a Crystal Surface Slab", "Building a Polymer Unit Cell", "Perceiving Crystall Symmetry", "Building Materials", "Building Molecule-Surface Interactions", "Reducing Crystals to a Primitive Unit Cell", "Scaling Crystal Cell Volume", "Building a Supercell", "Building a Peptide", "Building Carbon Nanotubes", "Building DNA or RNA", "Building with SMILES", "Importing from the Protein Data Bank (PDB)", "Importing Molecules by Name", "Building Molecules", "Insert Molecular Fragments", "Coloring Part of a Molecules", "Different Display Styles", "Display Types", "Drawing Molecules", "Getting Started", "Introduction", "Making Selections", "User Guide", "Build Menu", "Edit Menu", "Extension Menu", "File Menu", "Menus", "Select Menu", "View Menu", "Finding Conformers of Molecules", "Geometry Constraints", "Enabling additional force fields", "Introduction to Molecular Mechanics", "Optimizing Geometry", "Align Tool", "Auto-Optimize Tool", "Auto-Rotate Tool", "Bond-Centric Manipulate Tool", "Draw Tool", "Tools", "Manipulate Tool", "Measure Tool", "Navigate Tool", "Selection Tool", "Template Tool", "Tutorials", "Naming a Molecule", "Using QTAIM (Atoms in Molecules) Analysis", "Viewing Electrostatic Potential Maps", "Viewing Molecular Orbitals", "Viewing Vibrations", "What\u2019s New in Avogadro 2", "Interface Changes", "Major New Features", "Install", "Building Source Code", "Install", "Version History", "Release Notes v1.94.0", "Release Notes v1.95.0", "Release Notes v1.95.1", "Release Notes v1.96.0", "Release Notes v1.97.0", "Release Notes v1.98.0", "Acid-Base Properties of Amino Acids", "Alkene Isomers", "Basic VSEPR", "1,3-diaxial interactions", "HCN dipole", "Hydrogen Clusters", "Hydrogen Molecule", "Teach", "Markovnikov\u2019s Rule", "Organic Hybridization", "Water"], "terms": {"If": [0, 1, 2, 4, 6, 12, 13, 14, 15, 21, 23, 26, 28, 39, 43, 48, 51, 61, 62, 65, 68, 75, 78, 82, 95, 100, 103, 104, 115, 122, 127, 128, 134, 136, 161, 166, 168, 169, 170, 171, 172, 173, 176, 178, 182, 187, 192, 193, 200, 212, 214, 218, 220, 221, 224, 225, 227, 234, 236, 237, 238, 241, 242, 244, 245, 254], "you": [0, 1, 2, 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182, 202, 205, 212, 214, 227, 238, 242, 246, 253], "minimum": [1, 22, 28, 41, 49, 62, 82, 84, 176, 178, 212, 246], "brief": [1, 175], "one": [1, 2, 5, 13, 15, 19, 22, 24, 26, 27, 37, 48, 62, 75, 78, 82, 85, 95, 115, 117, 120, 134, 136, 168, 173, 178, 181, 182, 190, 191, 192, 198, 202, 207, 211, 213, 220, 227, 236, 246], "two": [1, 15, 26, 75, 84, 142, 166, 167, 171, 182, 186, 202, 211, 213, 217, 241, 242, 244, 245, 246, 251, 255, 257], "sentenc": 1, "explain": 1, "what": [1, 28, 43, 85, 95, 180, 197, 207, 211, 225], "intend": [1, 23, 51, 172, 178, 254], "purpos": [1, 2, 5, 51, 65, 115, 126, 136, 167, 178, 207], "i": [1, 2, 3, 4, 5, 7, 11, 12, 13, 14, 15, 16, 17, 18, 21, 22, 23, 24, 25, 26, 27, 28, 32, 33, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 72, 73, 75, 78, 81, 82, 84, 85, 88, 89, 90, 91, 92, 93, 94, 95, 96, 100, 102, 103, 104, 106, 107, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 121, 123, 124, 126, 127, 128, 129, 132, 133, 134, 136, 138, 142, 145, 157, 158, 159, 160, 161, 164, 166, 167, 168, 169, 170, 171, 172, 173, 175, 176, 178, 179, 181, 182, 183, 185, 186, 187, 188, 191, 192, 193, 197, 198, 200, 202, 203, 204, 205, 206, 207, 208, 210, 211, 212, 213, 214, 215, 217, 218, 220, 221, 223, 224, 225, 226, 227, 229, 231, 232, 234, 236, 237, 238, 242, 243, 244, 245, 246, 249, 252, 253, 254, 255, 257], "goe": [1, 5, 62, 82, 173, 238], "here": [1, 62, 81, 82, 166, 170, 171, 176, 178, 181, 182, 183, 185, 186, 187, 188, 190, 191, 207, 213, 230, 254, 255], "void": [1, 5, 7, 8, 12, 13, 15, 17, 18, 19, 20, 22, 24, 25, 26, 27, 28, 31, 33, 35, 36, 37, 39, 41, 42, 43, 44, 48, 51, 57, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 75, 77, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 95, 96, 98, 100, 103, 104, 105, 107, 108, 110, 112, 114, 115, 116, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 144, 145, 157, 158], "dosometh": [1, 5], "overview": [1, 5], "add": [1, 6, 22, 24, 26, 27, 28, 33, 37, 48, 49, 62, 79, 80, 81, 82, 85, 95, 96, 100, 104, 115, 116, 120, 124, 126, 127, 128, 136, 157, 159, 161, 164, 175, 176, 182, 187, 188, 207, 209, 211, 213, 215, 226, 227, 236, 238, 241, 242, 243, 244, 245, 246, 247, 250, 257], "path": [1, 48, 51, 62, 63, 64, 72, 73, 75, 78, 82, 83, 92, 99, 166, 168, 170, 173, 175, 176, 216, 236, 238, 242, 244, 245, 246], "user": [1, 3, 4, 23, 28, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 63, 64, 65, 68, 75, 78, 83, 84, 95, 96, 100, 104, 106, 109, 110, 111, 112, 113, 114, 162, 167, 168, 169, 170, 171, 172, 175, 176, 211, 237, 238, 242, 243, 244, 245, 246], "appropri": [1, 5, 11, 16, 51, 62, 74, 82, 168, 170, 173, 176, 202, 238, 244], "point": [1, 5, 22, 41, 43, 63, 64, 71, 78, 83, 84, 104, 115, 118, 120, 121, 124, 128, 132, 134, 136, 137, 138, 140, 167, 170, 185, 205, 211, 217, 227, 230, 238, 245, 246, 247], "out": [1, 8, 15, 28, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 73, 82, 92, 106, 109, 110, 111, 112, 113, 114, 118, 124, 126, 176, 178, 182, 183, 202, 204, 213, 215, 219, 225, 235, 236, 246, 254], "altern": [1, 169], "similar": [1, 19, 95, 173, 178, 198, 202, 227], "ideal": [1, 14], "give": [1, 4, 7, 8, 20, 23, 39, 48, 118, 171, 178, 211, 246, 257], "some": [1, 4, 23, 28, 62, 64, 82, 85, 95, 115, 136, 161, 166, 167, 171, 173, 175, 176, 181, 183, 186, 198, 243, 245, 246, 252, 254, 255], "simpl": [1, 23, 31, 32, 36, 39, 40, 50, 62, 82, 176, 188, 198, 205, 238, 249], "exampl": [1, 4, 19, 117, 134, 161, 167, 168, 169, 172, 173, 178, 182, 183, 188, 198, 202, 206, 207, 210, 211, 214, 216, 220, 224, 227, 231, 236, 238, 241, 245, 248, 249], "demonstr": [1, 198, 210], "core": [1, 2, 3, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 69, 82, 84, 85, 95, 106, 109, 110, 111, 112, 113, 114, 115, 116, 117, 121, 123, 124, 127, 128, 134, 136, 139, 142, 157, 159, 161, 173, 234, 244], "simplest": 1, "wai": [1, 85, 95, 178, 182, 188, 197, 203, 205, 207, 214, 236, 237], "possibl": [1, 5, 21, 22, 49, 84, 171, 178, 204, 238], "molequeu": [1, 2, 82, 159, 166, 173, 238, 241], "jsonrpcclient": 1, "h": [1, 2, 5, 19, 24, 49, 61, 63, 64, 65, 66, 67, 68, 71, 74, 76, 78, 82, 83, 89, 92, 98, 105, 107, 115, 116, 118, 120, 122, 125, 127, 141, 159, 160, 161, 167, 173, 178, 183, 185, 209, 215, 241, 245, 247, 253, 255, 257], "client": [1, 66, 159, 163, 178], "The": [1, 5, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 72, 73, 74, 75, 76, 78, 79, 80, 81, 82, 83, 84, 85, 87, 89, 90, 91, 92, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 106, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 132, 134, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 158, 161, 162, 164, 167, 168, 169, 171, 172, 173, 175, 176, 178, 181, 182, 185, 187, 189, 190, 191, 196, 197, 198, 200, 202, 203, 204, 205, 206, 207, 208, 210, 211, 213, 214, 215, 217, 218, 219, 220, 223, 224, 225, 226, 227, 229, 231, 236, 238, 247], "submit": [1, 4, 61, 63, 64, 65, 68, 159, 163, 175, 182, 185], "call": [1, 7, 12, 13, 17, 18, 25, 27, 48, 51, 62, 63, 67, 68, 69, 72, 73, 75, 82, 84, 88, 89, 92, 95, 100, 104, 123, 127, 128, 134, 161, 162, 168, 169, 170, 171, 172, 173, 176, 204, 236, 238, 241, 244, 246, 255], "an": [1, 2, 4, 5, 11, 13, 14, 17, 18, 19, 22, 23, 24, 26, 27, 28, 31, 33, 36, 37, 39, 42, 43, 48, 49, 51, 61, 62, 64, 65, 67, 68, 69, 78, 79, 82, 83, 84, 85, 88, 89, 90, 91, 92, 95, 103, 104, 105, 107, 115, 136, 137, 141, 157, 158, 161, 162, 167, 168, 169, 171, 172, 173, 175, 176, 178, 182, 183, 185, 188, 189, 190, 193, 197, 198, 200, 202, 203, 207, 210, 211, 212, 213, 216, 217, 218, 219, 220, 221, 225, 226, 227, 231, 232, 233, 236, 237, 238, 244, 245, 246, 253, 254, 255, 257], "rpc": [1, 65, 68, 161, 241], "server": [1, 4, 61, 65, 66, 68, 92, 166, 229], "json": [1, 45, 62, 65, 75, 82, 83, 100, 113, 161, 166, 167, 168, 169, 170, 171, 172, 173, 175, 176, 241, 246], "2": [1, 5, 15, 17, 19, 28, 62, 65, 82, 84, 132, 142, 159, 160, 166, 169, 173, 176, 180, 182, 185, 190, 193, 200, 209, 212, 222, 224, 235, 236, 237, 238, 241, 244, 245, 247, 248, 253, 254, 255, 256], "0": [1, 5, 8, 10, 13, 14, 15, 18, 19, 21, 23, 26, 28, 39, 41, 43, 48, 62, 65, 72, 73, 75, 82, 95, 96, 100, 101, 102, 105, 118, 132, 134, 138, 140, 141, 142, 159, 160, 166, 167, 169, 171, 173, 175, 176, 179, 182, 185, 193, 200, 204, 218, 234, 236, 240, 243, 247, 252, 253, 257], "author": [1, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 47, 48, 49, 51, 53, 55, 57, 58, 59, 60, 62, 70, 74, 75, 76, 82, 84, 86, 87, 89, 97, 98, 100, 101, 102, 104, 113, 115, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158, 168, 173, 175, 178], "marcu": [1, 3, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 48, 49, 55, 70, 75, 76, 84, 86, 87, 89, 97, 98, 102, 104, 113, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158], "d": [1, 3, 7, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 48, 49, 55, 62, 70, 75, 76, 82, 84, 86, 87, 89, 92, 97, 98, 102, 104, 107, 113, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158, 159, 160, 178, 242, 244, 245], "hanwel": [1, 3, 15, 18, 22, 24, 25, 27, 31, 36, 37, 38, 46, 48, 49, 55, 70, 75, 76, 84, 86, 87, 89, 97, 98, 102, 104, 113, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 143, 145, 146, 158], "provid": [1, 13, 14, 18, 21, 22, 24, 25, 27, 28, 31, 36, 38, 41, 43, 51, 61, 62, 63, 64, 65, 66, 67, 68, 69, 74, 79, 82, 83, 85, 90, 91, 102, 103, 104, 118, 121, 123, 126, 129, 139, 145, 161, 167, 169, 170, 173, 175, 178, 186, 197, 198, 200, 203, 204, 205, 206, 207, 208, 211, 218, 221, 226, 231, 233, 236, 246], "To": [1, 11, 16, 51, 63, 65, 74, 168, 171, 178, 181, 202, 209, 214, 219, 220, 238], "creat": [1, 12, 17, 19, 21, 26, 28, 33, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 66, 78, 82, 83, 85, 90, 91, 95, 102, 104, 106, 107, 109, 110, 111, 112, 113, 114, 117, 130, 133, 134, 144, 169, 170, 173, 175, 176, 178, 182, 184, 187, 189, 198, 201, 205, 206, 208, 209, 211, 216, 222, 230, 231, 232, 236, 238, 242, 244, 246, 247, 250, 251, 252, 253, 257], "connect": [1, 26, 61, 66, 68, 84, 95, 127, 166, 171, 178, 229, 230, 245], "method": [1, 5, 12, 17, 21, 23, 28, 42, 48, 51, 62, 63, 65, 67, 75, 78, 82, 84, 85, 90, 91, 95, 100, 102, 104, 117, 118, 134, 158, 167, 169, 173, 215, 216, 236, 241, 244, 246], "follow": [1, 5, 19, 62, 82, 92, 142, 167, 168, 169, 170, 171, 172, 173, 176, 178, 185, 188, 213, 214, 238], "done": [1, 13, 24, 37, 39, 65, 117, 123, 133, 159, 163, 169, 171, 218, 232], "new": [1, 2, 4, 5, 6, 7, 12, 17, 26, 27, 28, 33, 39, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 66, 68, 75, 79, 81, 82, 89, 92, 95, 100, 102, 105, 106, 109, 110, 111, 112, 113, 114, 127, 128, 141, 158, 159, 166, 169, 171, 172, 174, 177, 180, 181, 189, 190, 196, 200, 202, 204, 205, 209, 210, 214, 217, 218, 222, 232, 241, 242, 244, 245, 246, 247], "connecttoserv": 1, "myrpcserv": 1, "qjsonobject": [1, 61, 62, 82], "emptyrequest": 1, "qlatin1str": 1, "listqueu": 1, "sendrequest": 1, "endcod": 1, "signal": [1, 2, 61, 66, 67, 68, 69, 70, 75, 77, 82, 84, 85, 86, 87, 88, 89, 92, 95, 96, 98, 100, 103, 104, 157], "order": [1, 7, 13, 17, 21, 28, 62, 75, 79, 82, 85, 89, 92, 95, 103, 105, 123, 133, 134, 142, 159, 160, 167, 168, 171, 173, 176, 198, 200, 214, 221, 224, 227, 230, 238, 242, 246, 252], "act": [1, 95, 171, 238], "result": [1, 5, 12, 13, 18, 21, 25, 38, 62, 65, 68, 82, 83, 105, 124, 134, 141, 161, 168, 171, 172, 176, 178, 181, 182, 183, 230, 238, 253, 255, 256, 257], "notif": 1, "error": [1, 12, 48, 49, 51, 61, 63, 65, 68, 69, 78, 92, 104, 117, 123, 133, 134, 142, 159, 162, 163, 164, 165, 178, 244, 245, 246, 253], "receiv": [1, 61, 82, 178], "respons": [1, 3, 61, 87, 95, 123, 170, 171, 246], "set": [1, 12, 14, 15, 17, 18, 21, 22, 24, 25, 26, 27, 28, 33, 37, 38, 39, 41, 42, 43, 48, 51, 61, 62, 63, 64, 65, 68, 69, 73, 75, 78, 79, 80, 82, 84, 90, 91, 92, 95, 96, 100, 103, 104, 107, 116, 118, 121, 123, 126, 127, 128, 129, 132, 133, 134, 136, 140, 146, 157, 158, 159, 160, 161, 164, 166, 167, 168, 170, 173, 178, 181, 182, 183, 186, 187, 190, 197, 198, 207, 209, 215, 216, 218, 238, 241, 243, 244, 246, 247], "public": [1, 2, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157, 158, 242], "qobject": [1, 61, 62, 66, 67, 69, 74, 75, 79, 82, 84, 85, 86, 88, 92, 95, 96, 98, 99, 100, 101, 103], "end": [1, 2, 5, 7, 28, 43, 81, 95, 115, 116, 120, 121, 124, 130, 136, 144, 159, 160, 165, 182, 185, 197, 219, 220], "complet": [1, 27, 51, 61, 65, 68, 84, 117, 127, 163, 167, 168, 175, 185], "constructor": [1, 7, 15, 18, 24, 27, 28, 37, 62, 67, 72, 73, 82, 84, 85, 88, 89, 92], "more": [1, 2, 5, 24, 27, 37, 48, 62, 75, 82, 85, 95, 103, 104, 105, 115, 120, 123, 126, 134, 136, 161, 168, 172, 173, 174, 175, 178, 190, 197, 198, 203, 207, 210, 211, 213, 214, 215, 218, 227, 231, 236, 237, 241, 242, 245, 246, 255], "construct": [1, 18, 19, 61, 64, 79, 83, 89, 95, 202, 205], "describ": [1, 13, 15, 62, 68, 82, 117, 167, 169, 172, 173, 178], "paramet": [1, 7, 13, 14, 15, 18, 21, 22, 24, 25, 27, 28, 32, 37, 38, 40, 41, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 63, 64, 65, 67, 68, 74, 75, 78, 81, 83, 84, 85, 89, 90, 91, 92, 95, 100, 102, 105, 106, 109, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 124, 126, 127, 128, 129, 134, 136, 139, 141, 142, 168, 169, 188, 207, 213, 215, 218, 232, 245, 252], "input": [1, 8, 13, 21, 23, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 64, 83, 84, 92, 95, 100, 104, 106, 109, 110, 111, 112, 113, 114, 130, 144, 157, 161, 162, 167, 168, 169, 172, 174, 175, 176, 180, 182, 192, 207, 236, 241, 242, 243, 245, 246], "job": [1, 61, 62, 63, 64, 65, 68, 82, 173], "param": [1, 166], "filenam": [1, 48, 49, 51, 62, 69, 77, 78, 82, 108, 159, 162, 163, 164, 166, 169, 173, 175, 246], "appear": [1, 62, 78, 82, 95, 173, 175, 181, 188, 207, 227], "work": [1, 3, 4, 6, 24, 103, 168, 178, 182, 190, 193, 204, 207, 210, 213, 236, 237, 238, 245, 246], "directori": [1, 29, 30, 78, 156, 161, 238, 242], "content": [1, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 82, 84, 104, 106, 109, 110, 111, 112, 113, 114, 115, 116, 120, 121, 127, 128, 136, 139, 157, 166, 173, 178], "specifi": [1, 13, 18, 19, 21, 22, 25, 27, 28, 33, 38, 48, 49, 51, 64, 79, 83, 85, 90, 91, 92, 95, 104, 124, 126, 127, 128, 129, 134, 142, 167, 169, 170, 171, 172, 176, 178, 181, 183, 185, 186, 210, 227], "return": [1, 5, 8, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 72, 73, 74, 75, 78, 79, 81, 82, 84, 85, 87, 89, 90, 91, 92, 95, 96, 99, 100, 102, 103, 104, 106, 107, 109, 110, 111, 112, 113, 114, 115, 117, 118, 120, 121, 123, 124, 126, 127, 128, 129, 134, 136, 142, 158, 167, 170, 171, 205, 229, 250], "true": [1, 5, 8, 12, 14, 15, 17, 21, 24, 25, 26, 27, 28, 31, 36, 37, 38, 39, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 69, 75, 82, 84, 85, 90, 91, 92, 95, 96, 100, 104, 106, 107, 109, 110, 111, 112, 113, 114, 121, 124, 126, 129, 134, 142, 159, 164, 167, 168, 169, 170, 171, 176], "wa": [1, 27, 28, 61, 62, 65, 68, 69, 73, 75, 82, 84, 85, 100, 104, 124, 126, 173, 186, 188, 197, 202, 204, 231, 234, 236, 242], "successfulli": [1, 51, 61, 62, 65, 66, 75, 82, 84, 238, 245], "fals": [1, 5, 14, 15, 21, 24, 25, 27, 28, 31, 36, 37, 38, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 75, 82, 84, 85, 95, 96, 100, 104, 106, 109, 110, 111, 112, 113, 114, 121, 124, 126, 129, 134, 159, 164, 167, 169, 171, 173], "otherwis": [1, 14, 15, 21, 24, 25, 28, 37, 38, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 65, 67, 68, 75, 82, 95, 100, 106, 109, 110, 111, 112, 113, 114, 126, 172, 173, 178, 212, 229], "bool": [1, 7, 8, 12, 14, 15, 17, 21, 22, 24, 25, 26, 27, 28, 31, 33, 36, 37, 38, 39, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 75, 77, 82, 84, 85, 86, 90, 91, 92, 95, 96, 98, 99, 100, 104, 105, 106, 107, 109, 110, 111, 112, 113, 114, 117, 121, 123, 124, 126, 129, 131, 132, 133, 134, 140, 142, 157, 158, 159, 160], "setinputfil": 1, "const": [1, 2, 5, 7, 8, 9, 10, 12, 13, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 72, 73, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 89, 90, 91, 92, 95, 96, 98, 99, 100, 101, 102, 103, 104, 105, 106, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 144, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157], "qstring": [1, 2, 61, 62, 63, 64, 65, 67, 68, 69, 74, 75, 77, 78, 79, 80, 82, 83, 87, 92, 95, 96, 99, 100, 101, 102, 104, 108], "don": [2, 5, 68, 218, 242, 246], "t": [2, 5, 7, 8, 20, 37, 42, 44, 68, 129, 142, 147, 178, 183, 185, 193, 197, 207, 218, 242, 243, 246], "except": [2, 5, 167, 169, 178, 246], "assert": [2, 178], "product": [2, 197, 255], "never": [2, 169, 178], "crash": [2, 62, 82, 168, 173, 234, 236, 242, 244, 245, 246], "prefer": [2, 49, 62, 82, 134, 167, 171, 173, 192, 205, 207, 212, 245], "solut": 2, "from": [2, 3, 7, 15, 18, 21, 22, 23, 24, 26, 27, 28, 29, 30, 33, 37, 39, 43, 48, 49, 51, 61, 62, 65, 67, 68, 69, 75, 78, 81, 82, 83, 84, 85, 90, 91, 95, 100, 104, 107, 115, 116, 118, 120, 121, 124, 126, 127, 128, 129, 134, 136, 137, 138, 156, 158, 161, 166, 168, 169, 171, 172, 173, 174, 175, 176, 178, 180, 181, 182, 183, 186, 187, 189, 190, 192, 195, 197, 198, 200, 202, 204, 206, 207, 208, 211, 213, 214, 217, 219, 220, 221, 227, 230, 231, 232, 233, 234, 236, 237, 238, 239, 241, 242, 243, 244, 245, 246, 249, 254], "librari": [2, 4, 51, 103, 142, 175, 181, 227, 238, 242, 246], "over": [2, 182, 186, 192, 193, 196, 218, 227, 229, 234, 236, 241, 242], "boost": [2, 238], "depend": [2, 3, 105, 171, 181, 198, 207, 218, 238, 241, 247, 254], "In": [2, 6, 27, 62, 82, 84, 168, 171, 173, 178, 182, 185, 200, 204, 214, 221, 230, 236, 238, 239, 247], "11": [2, 31, 178, 182], "17": [2, 36, 238], "where": [2, 5, 18, 22, 23, 24, 26, 27, 37, 62, 72, 73, 82, 104, 161, 166, 170, 171, 173, 178, 183, 194, 202, 211, 215, 226, 227, 231, 236, 238, 246, 255], "necessari": [2, 5, 7, 96, 178, 211, 214, 218], "offer": [2, 3, 95, 173, 178, 204, 237], "avo_overrid": 2, "avo_fin": 2, "defin": [2, 41, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 82, 87, 106, 109, 110, 111, 112, 113, 114, 115, 121, 136, 140, 141, 142, 168, 170, 173, 178, 181, 182, 185, 205, 227, 236], "overrid": [2, 24, 28, 32, 37, 40, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 70, 71, 72, 73, 75, 76, 77, 79, 82, 83, 84, 85, 86, 87, 88, 89, 92, 95, 96, 97, 98, 99, 100, 104, 105, 106, 109, 110, 111, 112, 113, 114, 115, 116, 120, 122, 124, 125, 126, 127, 128, 130, 136, 137, 138, 139, 143, 144, 146, 158, 173, 245], "final": [2, 61, 95, 168, 171, 190, 197, 246], "minim": [2, 62, 82, 140, 173, 190], "third": [2, 182, 238], "parti": [2, 178, 238], "think": [2, 167, 237], "carefulli": [2, 75], "befor": [2, 5, 12, 17, 24, 37, 51, 62, 66, 82, 85, 92, 95, 107, 176, 178, 187, 197, 212, 213, 218, 227, 232, 238, 246], "ad": [2, 6, 24, 26, 28, 33, 37, 48, 61, 62, 81, 82, 85, 102, 120, 124, 126, 127, 128, 159, 164, 176, 188, 189, 190, 198, 200, 214, 221, 227, 229, 236, 241, 246], "templat": [2, 6, 7, 8, 9, 12, 13, 17, 20, 42, 44, 62, 64, 65, 68, 82, 90, 91, 117, 129, 134, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 173, 222, 242, 246], "sens": [2, 68], "alwai": [2, 5, 68, 174, 178, 212, 242, 244, 245], "form": [2, 14, 26, 83, 95, 104, 127, 167, 168, 169, 172, 173, 178, 197, 213, 215, 242, 244, 245, 255], "project": [2, 4, 5, 29, 30, 118, 138, 156, 159, 165, 182, 185, 206, 209, 237, 238, 242, 246], "someth": [2, 84, 100, 170, 204], "type": [2, 5, 7, 8, 9, 10, 12, 13, 15, 17, 18, 20, 21, 22, 24, 25, 28, 32, 33, 37, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 67, 71, 75, 77, 78, 81, 82, 85, 89, 90, 91, 95, 96, 99, 102, 103, 106, 107, 109, 110, 111, 112, 113, 114, 117, 118, 121, 124, 126, 129, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 158, 159, 160, 165, 168, 170, 172, 173, 174, 175, 176, 180, 181, 189, 190, 191, 194, 197, 200, 202, 203, 205, 207, 209, 210, 213, 214, 217, 221, 225, 226, 227, 230, 231, 236, 242, 249], "myclass": 2, "sourc": [2, 3, 5, 84, 133, 159, 161, 165, 183, 204, 237, 239, 241, 245], "special": [2, 75, 178], "first": [2, 7, 19, 22, 23, 24, 27, 28, 44, 51, 62, 65, 68, 79, 82, 84, 85, 95, 104, 127, 128, 142, 168, 169, 173, 182, 187, 202, 207, 210, 231, 245], "myapihead": 2, "our": [2, 3, 6, 115, 116, 120, 121, 124, 126, 127, 128, 129, 136, 137, 138, 167, 178, 183, 190, 237, 255], "molecul": [2, 11, 12, 13, 14, 15, 16, 17, 19, 21, 22, 25, 27, 32, 33, 35, 38, 39, 40, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 64, 69, 71, 75, 81, 86, 90, 91, 95, 96, 100, 103, 104, 106, 109, 110, 111, 112, 113, 114, 121, 131, 157, 159, 160, 161, 164, 165, 166, 167, 168, 169, 171, 177, 180, 181, 182, 191, 192, 196, 199, 201, 202, 203, 205, 206, 209, 210, 213, 215, 216, 217, 218, 219, 220, 222, 223, 225, 226, 227, 228, 231, 233, 234, 236, 237, 241, 242, 244, 246, 247, 249, 250, 251, 252, 254, 255, 256, 257], "differ": [2, 4, 22, 28, 42, 43, 85, 99, 176, 178, 180, 199, 200, 214, 215, 221, 230, 236, 247, 252, 253, 254], "modul": [2, 170, 175, 214, 236, 238], "qtcore": 2, "vector": [2, 7, 18, 20, 21, 22, 24, 26, 27, 28, 33, 34, 35, 37, 39, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 81, 84, 95, 106, 107, 109, 110, 111, 112, 113, 114, 117, 118, 120, 124, 134, 142, 182, 183, 233], "stl": [2, 7], "do": [2, 5, 12, 17, 84, 95, 122, 125, 130, 134, 144, 145, 171, 172, 178, 183, 190, 200, 202, 214, 221, 238, 241, 246, 247, 249], "avogadrorenderingexport": 2, "ar": [2, 3, 4, 5, 6, 13, 14, 15, 18, 21, 23, 24, 25, 26, 28, 37, 39, 41, 48, 49, 51, 61, 62, 63, 64, 65, 66, 67, 68, 75, 78, 79, 80, 81, 82, 84, 92, 95, 103, 104, 115, 117, 120, 121, 124, 128, 134, 136, 140, 142, 161, 167, 168, 169, 172, 173, 174, 175, 176, 178, 181, 185, 187, 200, 202, 203, 211, 212, 214, 217, 218, 220, 221, 224, 226, 227, 229, 236, 237, 238, 239, 241, 242, 244, 245, 246, 249, 252, 257], "denot": [2, 121, 129], "_p": 2, "camel": [2, 5], "case": [2, 5, 15, 24, 37, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 65, 67, 68, 72, 73, 82, 84, 106, 109, 110, 111, 112, 113, 114, 166, 169, 171, 173, 178, 197, 200, 210, 220, 221, 244, 245, 246, 255], "qtgui": [2, 28, 62, 63, 64, 103, 104, 157, 159, 161], "instead": [2, 39, 75, 167, 168, 169, 227, 245], "being": [2, 5, 15, 24, 27, 48, 84, 90, 91, 104, 120, 124, 157, 158, 198, 218, 220, 225, 238, 254], "wrong": [2, 5, 242], "qdialog": [2, 63, 65, 71], "correct": [2, 5, 49, 62, 82, 123, 126, 173, 190, 238, 246, 252], "open": [2, 3, 4, 5, 48, 51, 65, 68, 75, 78, 159, 161, 162, 163, 166, 169, 181, 182, 184, 185, 186, 187, 193, 198, 201, 204, 207, 209, 211, 229, 232, 233, 236, 237, 238, 241, 243, 244, 245, 246, 247], "chemistri": [2, 3, 4, 5, 204, 230, 232, 233, 237, 238, 241, 254], "nest": [2, 190], "everyth": [2, 206, 210, 217], "insid": [2, 5, 175, 238], "mongochem": [2, 246], "contain": [2, 5, 7, 8, 12, 15, 17, 18, 20, 21, 22, 24, 26, 27, 28, 33, 37, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 65, 67, 68, 70, 75, 78, 82, 86, 87, 90, 91, 92, 95, 98, 104, 106, 109, 110, 111, 112, 113, 114, 115, 117, 120, 124, 126, 130, 132, 134, 136, 142, 144, 146, 158, 159, 160, 167, 168, 169, 171, 172, 173, 175, 212, 214, 238, 245], "most": [2, 15, 61, 62, 72, 73, 75, 78, 82, 125, 126, 164, 168, 173, 178, 204, 205, 207, 211, 215, 218, 230, 231, 236, 238], "overspecifi": 2, "e": [2, 5, 19, 26, 27, 28, 33, 37, 43, 48, 62, 64, 74, 75, 82, 84, 85, 88, 89, 92, 95, 100, 132, 134, 138, 142, 166, 167, 168, 169, 172, 173, 175, 176, 178, 181, 185, 190, 192, 193, 200, 212, 221, 227, 229, 233, 234, 236, 238, 241, 242, 245, 246], "doesn": [2, 193, 197, 218], "slot": [2, 61, 62, 63, 65, 66, 68, 69, 71, 75, 77, 82, 85, 86, 87, 88, 89, 92, 95, 98, 100, 103, 104, 157], "moc": 2, "often": [2, 183, 215], "littl": 2, "help": [2, 3, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 106, 109, 110, 111, 112, 113, 114, 161, 167, 169, 172, 204, 205, 215, 231, 236, 237, 242, 244, 245, 254], "onli": [2, 5, 15, 21, 23, 28, 43, 51, 62, 65, 68, 81, 82, 85, 95, 104, 117, 121, 124, 133, 167, 168, 169, 171, 172, 173, 178, 190, 197, 198, 202, 207, 210, 214, 215, 218, 220, 230, 236, 238, 243, 244, 245, 246, 254, 257], "specif": [2, 11, 16, 19, 28, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 82, 106, 109, 110, 111, 112, 113, 114, 159, 160, 171, 172, 173, 182, 197, 207, 210, 213, 215, 217, 218, 219, 222, 231, 241, 246], "symbol": [2, 19, 23, 39, 40, 72, 73, 159, 160, 173, 200, 221, 244], "avoid": [2, 5, 22, 84, 178, 238, 245, 246, 255], "static_cast": 2, "dynamic_cast": [2, 129], "const_cast": 2, "reinterpret_cast": [2, 5], "For": [2, 4, 5, 15, 19, 23, 51, 61, 95, 134, 161, 167, 169, 170, 171, 172, 173, 176, 178, 182, 188, 191, 198, 204, 206, 207, 210, 211, 213, 214, 218, 220, 223, 224, 227, 238, 249, 256], "deriv": [2, 15, 20, 21, 25, 38, 48, 85, 100, 104, 126, 158, 178, 230, 249, 250, 254], "qobject_cast": 2, "enum": [2, 15, 19, 21, 22, 24, 33, 37, 39, 42, 48, 51, 61, 65, 67, 77, 78, 81, 85, 95, 96, 107, 117, 126, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155], "": [2, 12, 13, 17, 19, 21, 24, 26, 28, 37, 41, 42, 43, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 65, 75, 79, 80, 81, 82, 84, 85, 95, 104, 106, 107, 109, 110, 111, 112, 113, 114, 118, 121, 129, 142, 157, 159, 160, 162, 166, 168, 169, 170, 172, 173, 178, 180, 183, 190, 200, 205, 207, 211, 213, 214, 216, 217, 218, 219, 220, 221, 225, 230, 231, 236, 238, 241, 246, 248, 254], "constant": [2, 23, 84, 207], "static": [2, 14, 21, 23, 28, 39, 41, 48, 49, 61, 65, 66, 68, 71, 74, 78, 81, 84, 99, 103, 116, 127, 128, 147, 148, 149, 150, 151, 152, 153, 154, 155, 158, 215], "int": [2, 5, 12, 15, 17, 18, 21, 22, 24, 25, 27, 28, 33, 34, 37, 38, 41, 42, 44, 48, 51, 61, 62, 65, 67, 68, 72, 73, 74, 75, 79, 81, 82, 84, 85, 86, 88, 89, 92, 95, 98, 104, 105, 107, 118, 123, 127, 128, 134, 140, 141, 142, 158, 159, 160, 171], "verbos": 2, "argument": [2, 28, 43, 62, 65, 82, 85, 167, 168, 169, 171, 172, 173, 238], "id": [2, 26, 27, 28, 33, 49, 61, 65, 68, 85, 90, 91, 95, 115, 119, 131, 135, 136, 166, 238, 242], "show": [2, 28, 65, 78, 89, 181, 185, 187, 190, 191, 202, 207, 220, 229, 230, 236, 245], "autocomplet": 2, "It": [2, 14, 15, 18, 21, 24, 27, 28, 37, 43, 49, 62, 81, 82, 85, 95, 121, 168, 170, 171, 173, 194, 202, 204, 208, 214, 234, 236, 237, 238], "look": [2, 5, 49, 118, 170, 171, 175, 183, 202, 211, 236, 238], "better": [2, 4, 204, 212, 218, 236, 237, 246], "poor": 2, "peopl": [2, 204], "guess": [2, 23], "abbrevi": [2, 5], "ambigu": 2, "can": [2, 7, 13, 20, 21, 23, 25, 27, 28, 38, 48, 49, 51, 61, 62, 64, 65, 66, 67, 68, 75, 78, 81, 82, 84, 85, 90, 91, 95, 100, 103, 115, 121, 130, 132, 133, 134, 136, 144, 157, 158, 161, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 178, 182, 183, 185, 186, 187, 188, 189, 190, 191, 193, 194, 196, 197, 198, 200, 202, 203, 204, 205, 206, 207, 210, 211, 213, 214, 215, 217, 218, 219, 220, 221, 225, 226, 227, 230, 231, 232, 236, 237, 238, 239, 241, 242, 244, 245], "afford": 2, "few": [2, 175, 190, 194, 234, 236, 246], "extra": [2, 62, 82, 168, 173, 182], "byte": [2, 51, 105, 141], "like": [3, 15, 24, 37, 61, 65, 78, 162, 166, 169, 170, 171, 172, 190, 211, 212, 236, 237, 238, 242, 243, 244, 245, 246, 254], "mani": [3, 24, 37, 161, 167, 204, 207, 220, 223, 227, 234, 235, 236, 241, 242, 243, 244, 245, 246], "fundament": 3, "commun": [3, 4, 66, 166, 178], "aim": [3, 230], "develop": [3, 4, 204, 230, 234, 236, 237, 241, 242, 244, 245], "contributor": [3, 234, 241, 242, 243, 244, 245, 246], "alik": [3, 179], "hope": 3, "build": [3, 21, 29, 30, 95, 98, 156, 168, 170, 180, 181, 196, 209, 215, 227, 229, 234, 236, 237, 239, 241, 242, 244, 245, 246, 247, 248, 249, 255, 256], "top": [3, 75, 105, 118, 120, 123, 138, 141, 198, 223, 238, 244], "framework": [3, 236, 245, 246], "so": [3, 18, 21, 24, 37, 41, 51, 62, 82, 84, 95, 134, 142, 157, 158, 161, 166, 171, 173, 175, 178, 183, 190, 196, 197, 198, 207, 218, 238, 253, 255, 257], "veri": [3, 4, 22, 31, 36, 161, 183, 202, 242, 244, 245], "grate": 3, "shahzad": 3, "ali": 3, "michael": 3, "banck": 3, "ross": 3, "braithwait": 3, "jame": 3, "bunt": 3, "donald": 3, "curti": 3, "naomi": 3, "fox": 3, "geoff": [3, 74], "hutchison": [3, 74, 175, 204], "beno\u00eet": 3, "jacob": 3, "jordan": 3, "mantha": 3, "thoma": [3, 241], "margraf": 3, "carsten": 3, "niehau": 3, "simon": 3, "ochsenreith": 3, "konstantin": 3, "tokarev": 3, "allison": [3, 51, 60, 100, 101], "vacanti": [3, 51, 60, 100, 101], "tim": [3, 115], "vandermeersch": [3, 115], "translat": [3, 4, 22, 41, 67, 74, 118, 159, 162, 165, 167, 169, 172, 176, 178, 182, 183, 185, 189, 190, 202, 204, 217, 223, 237, 240, 241], "support": [3, 4, 12, 24, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 74, 78, 82, 95, 102, 106, 109, 110, 111, 112, 113, 114, 115, 117, 123, 134, 142, 161, 166, 167, 168, 169, 170, 172, 173, 175, 202, 229, 230, 236, 237, 238, 241, 242, 244, 245, 246], "its": [3, 8, 14, 26, 39, 49, 51, 72, 73, 81, 95, 126, 161, 170, 171, 178, 197, 205, 225, 253, 254, 255, 257], "ha": [3, 4, 13, 14, 15, 21, 24, 26, 28, 37, 41, 51, 64, 66, 68, 75, 85, 95, 96, 100, 123, 132, 134, 171, 178, 185, 187, 188, 191, 193, 197, 198, 200, 202, 205, 207, 208, 215, 218, 220, 221, 231, 233, 236, 238, 241, 246, 255], "come": [3, 193, 198, 214, 215, 220, 237], "would": [3, 75, 126, 134, 190, 202, 204, 234, 236, 237, 238, 254], "particularli": [3, 215, 234, 235, 242, 244, 245], "googl": [3, 242, 244, 245], "summer": [3, 204, 241, 242, 244, 245], "2007": 3, "2008": 3, "2011": 3, "2016": 3, "2018": 3, "2019": [3, 244], "2021": [3, 241, 242, 243], "2022": [3, 204, 244, 245], "kitwar": [3, 238], "inc": 3, "univers": [3, 204, 215, 218], "pittsburgh": [3, 204], "u": [3, 4, 7, 8, 20, 104, 126, 185, 190, 237, 241, 242, 244, 245], "depart": [3, 204], "defens": 3, "dod": 3, "through": [3, 4, 5, 6, 13, 64, 68, 75, 95, 100, 161, 164, 169, 171, 174, 175, 178, 181, 182, 186, 187, 188, 191, 192, 197, 198, 200, 202, 207, 208, 210, 214, 218, 221, 227, 230, 236, 238, 241, 246], "pettt": 3, "program": [3, 65, 66, 67, 68, 134, 159, 163, 166, 167, 168, 173, 182, 188, 208, 214, 234, 244], "research": [3, 190, 237, 254], "corpor": [3, 178], "cottrel": 3, "scholar": 3, "award": 3, "reli": 3, "number": 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"databas": [3, 4, 23, 174, 189, 196, 208, 229], "cmake": [3, 238, 246], "eigen": [3, 5, 28, 37, 107, 118, 134, 238], "softwar": [3, 207, 230], "babel": [3, 162, 169, 202, 236, 241, 244, 245], "And": [3, 167], "cours": [3, 189], "johann": 3, "loschmidt": 3, "amedeo": 3, "made": [4, 6, 7, 23, 26, 81, 100, 178, 179, 196, 197, 198, 202, 203, 208, 210, 211, 215, 226, 241], "who": 4, "want": [4, 7, 168, 185, 189, 190, 197, 200, 202, 212, 213, 221, 223, 230, 231, 237], "back": [4, 7, 83, 159, 160, 205, 211, 241, 242, 244], "great": [4, 237, 238], "place": [4, 5, 39, 49, 72, 73, 171, 173, 178, 183, 198, 206, 207, 211, 218, 223, 225, 237, 238, 250], "start": [4, 5, 24, 26, 92, 116, 120, 180, 181, 182, 189, 190, 205, 216, 218, 219, 222, 228, 233, 237, 242, 246], "fellow": 4, "forum": [4, 6], "question": [4, 237], "level": [4, 62, 75, 82, 173, 238], "post": [4, 213], "mai": [4, 18, 28, 39, 51, 62, 64, 67, 75, 82, 95, 96, 100, 104, 105, 117, 126, 134, 167, 168, 171, 173, 175, 176, 178, 181, 183, 185, 189, 190, 191, 194, 204, 212, 214, 218, 227, 229, 230, 232, 234, 238, 249, 254, 257], "find": [4, 14, 22, 29, 30, 41, 51, 78, 84, 95, 99, 156, 170, 171, 180, 202, 214, 216, 232, 236, 237, 245, 251, 254], "experi": 4, "valuabl": 4, "bug": [4, 6, 193, 237, 240], "pleas": [4, 6, 237, 241, 242, 244, 245, 254], "take": [4, 22, 28, 49, 62, 69, 72, 73, 75, 82, 87, 104, 122, 123, 137, 171, 181, 194, 198, 207, 211, 214, 218, 223, 225, 232], "moment": [4, 190, 232], "tracker": [4, 237], "issu": [4, 6, 237, 241, 246], "code": [4, 6, 24, 37, 62, 82, 84, 88, 161, 167, 169, 170, 171, 173, 183, 190, 191, 193, 207, 232, 233, 236, 237, 239, 241, 242, 244, 245, 246], "while": [4, 5, 26, 62, 82, 84, 95, 100, 168, 169, 173, 182, 187, 213, 218, 227, 229, 245], "move": [4, 28, 104, 138, 142, 178, 185, 193, 196, 202, 218, 223, 236, 246, 247], "around": [4, 5, 15, 22, 31, 36, 63, 65, 69, 185, 187, 190, 196, 198, 202, 213, 223, 236, 249, 254], "fit": [4, 5, 28, 51, 104, 123, 157, 178, 227], "particular": [4, 23, 51, 62, 75, 82, 166, 167, 169, 173, 178, 189, 204, 227], "compon": [4, 18, 22, 23, 26, 28, 127, 128, 132, 140, 142, 161], "itself": 4, "section": [4, 21, 62, 67, 82, 95, 173, 175, 198, 203, 204, 205, 207, 213, 218, 223, 236, 254], "discuss": [4, 6, 168, 207, 237, 241, 242, 244, 245, 254], "idea": [4, 237], "plan": 4, "direct": [4, 18, 41, 62, 82, 115, 118, 119, 120, 121, 124, 128, 136, 142, 159, 165, 173, 178, 193, 219, 238, 244, 247], "progress": [4, 27, 84, 208], "etc": [4, 5, 17, 24, 37, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 82, 100, 103, 104, 106, 109, 110, 111, 112, 113, 114, 115, 120, 133, 134, 136, 142, 157, 161, 168, 169, 170, 173, 176, 198, 202, 207, 227, 229, 230, 233, 236, 237, 238, 241, 246, 249], "both": [4, 15, 26, 51, 63, 64, 161, 167, 169, 172, 173, 175, 176, 187, 214, 237, 257], "python": [4, 92, 99, 161, 168, 171, 174, 175, 216, 237, 238, 240, 242, 244, 245, 246], "script": [4, 63, 64, 75, 83, 92, 99, 100, 162, 172, 214, 237, 241, 242, 243, 245, 246], "util": [4, 64, 92, 99, 118, 175, 188, 198, 207], "tell": [4, 100, 166], "friend": [4, 27, 41, 67, 79, 95, 115, 116, 120, 121, 127, 128, 129, 136, 139], "cite": 4, "paper": [4, 21, 192, 237, 247], "write": [4, 5, 7, 15, 36, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 69, 78, 82, 92, 103, 106, 109, 110, 111, 112, 113, 114, 159, 162, 164, 169, 170, 173, 244, 245, 246], "edit": [4, 14, 64, 95, 161, 180, 188, 197, 198, 200, 202, 207, 209, 210, 211, 221, 223, 233, 234, 236, 238, 244, 245, 246], "tutori": [4, 180, 181, 198, 207, 236, 237], "site": [4, 227, 236, 237], "up": [4, 24, 26, 27, 37, 49, 51, 84, 98, 104, 118, 142, 157, 161, 166, 170, 181, 185, 188, 189, 190, 193, 194, 196, 197, 202, 207, 208, 210, 211, 212, 224, 227, 229, 231, 234, 236, 245, 246], "lesson": [4, 185, 254], "activ": [4, 24, 70, 75, 86, 87, 88, 89, 96, 100, 103, 104, 214, 236, 238], "teacher": 4, "send": [4, 61, 66, 92, 161, 166, 173, 241], "fragment": [4, 133, 134, 159, 165, 180, 192, 195, 203, 205, 223, 226, 227, 236, 241, 246], "report": [4, 6, 62, 82, 173, 183, 237, 242, 243, 244, 245], "encount": [4, 6, 48, 51, 104], "about": [4, 19, 23, 39, 62, 82, 118, 173, 197, 207, 211, 213, 225, 237, 244, 245], "improv": [4, 6, 234, 236, 240, 243], "languag": [4, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 82, 106, 109, 110, 111, 112, 113, 114, 167, 168, 169, 170, 173, 210, 237, 245], "donat": 4, "pai": [4, 204, 257], "host": [4, 244, 245, 246], "meet": 4, "bounti": 4, "when": [5, 7, 8, 13, 15, 18, 20, 24, 28, 37, 49, 51, 61, 62, 63, 64, 65, 66, 68, 69, 75, 78, 82, 88, 89, 92, 95, 100, 104, 123, 127, 128, 157, 168, 169, 170, 171, 173, 175, 187, 188, 197, 198, 202, 203, 205, 207, 211, 212, 214, 223, 232, 238, 242, 245, 246, 247, 249], "base": [5, 7, 8, 13, 15, 19, 28, 33, 48, 62, 75, 76, 78, 79, 82, 85, 97, 100, 101, 116, 120, 121, 122, 124, 125, 129, 130, 144, 145, 161, 169, 171, 173, 175, 176, 178, 190, 191, 205, 207, 210, 236, 245, 246, 249, 254], "larg": [5, 7, 51, 181, 185, 186, 189, 190, 202, 236, 238], "kde": 5, "format": [5, 19, 33, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 69, 75, 78, 79, 80, 82, 106, 109, 110, 111, 112, 113, 114, 140, 142, 161, 162, 166, 167, 169, 170, 171, 173, 174, 175, 178, 179, 193, 207, 230, 232, 236, 241, 242, 243, 244, 245, 246], "enforc": [5, 178], "clang": [5, 245], "tool": [5, 25, 38, 75, 100, 101, 104, 159, 164, 180, 182, 185, 189, 190, 196, 198, 200, 202, 203, 204, 213, 234, 237, 241, 243, 244, 246, 249, 253, 256, 257], "space": [5, 19, 21, 22, 25, 27, 28, 38, 39, 51, 95, 146, 159, 160, 169, 173, 181, 183, 185, 186, 187, 188, 211, 244, 246, 252], "tab": [5, 211, 227, 242, 245], "keep": [5, 26, 51, 65, 67, 95, 103, 105, 213, 238], "less": [5, 12, 17, 23, 28, 95, 207, 227, 231, 236, 255], "than": [5, 7, 12, 17, 23, 26, 28, 51, 62, 82, 95, 166, 178, 186, 236, 242, 252, 255], "80": 5, "charact": [5, 19, 48, 62, 82, 168, 173], "wide": [5, 204, 207, 236], "each": [5, 13, 19, 24, 26, 27, 32, 37, 40, 48, 51, 61, 62, 63, 82, 95, 134, 142, 161, 169, 170, 173, 175, 176, 212, 238, 256, 257], "separ": [5, 142, 168, 173, 178, 230, 235], "g": [5, 19, 24, 28, 33, 48, 62, 74, 75, 82, 88, 89, 92, 100, 134, 138, 140, 142, 159, 160, 166, 167, 168, 169, 172, 173, 175, 176, 178, 181, 190, 192, 193, 200, 212, 221, 227, 229, 233, 236, 238, 241, 246], "nmbr": 5, "singl": [5, 17, 28, 51, 62, 64, 66, 70, 82, 84, 95, 116, 142, 173, 190, 191, 197, 203, 226, 245], "fine": [5, 62, 82, 173], "counter": [5, 62, 82, 92], "temporari": [5, 169], "obviou": 5, "wait": [5, 64, 67, 92], "until": [5, 7, 64, 65, 205, 218, 252], "unus": [5, 15, 24, 37], "ones": 5, "incorrect": [5, 242, 245, 246], "f": [5, 24, 37, 70, 87, 107, 121, 134, 136, 138, 157, 159, 160, 169, 178, 215, 242], "lower": [5, 26, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 106, 109, 110, 111, 112, 113, 114, 142, 211], "letter": [5, 23, 191, 244], "word": 5, "acronym": 5, "cmlformat": [5, 48, 159, 162], "doubl": [5, 14, 17, 23, 24, 25, 28, 37, 38, 39, 42, 51, 89, 95, 107, 116, 157, 158, 159, 160, 190, 191, 200, 203, 221, 225, 226, 245, 255], "cntr": 5, "std": [5, 7, 8, 9, 10, 12, 15, 19, 20, 22, 23, 24, 26, 27, 28, 32, 33, 34, 35, 37, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 81, 85, 95, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 120, 121, 123, 124, 126, 130, 133, 134, 136, 139, 141, 142, 144], "string": [5, 6, 12, 15, 19, 22, 23, 24, 27, 28, 32, 33, 34, 39, 40, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 67, 68, 69, 75, 78, 79, 80, 82, 95, 100, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 117, 123, 130, 133, 134, 139, 141, 142, 144, 159, 160, 162, 166, 168, 171, 173, 192], "rawxml": 5, "char": [5, 12, 17, 23, 24, 28, 33, 39, 42, 85, 95, 100, 105, 127, 128, 134, 139, 140, 141, 142, 147, 149, 150, 151, 152, 154, 155, 159, 160], "list_delimit": 5, "center": [5, 28, 115, 118, 125, 132, 136, 159, 165, 185, 189, 190, 191, 197, 198, 209, 226, 227, 236, 242, 246], "listdelimit": 5, "upper": [5, 137], "m_": 5, "blank": [5, 176, 211], "togeth": [5, 95, 126, 175], "after": [5, 28, 48, 51, 62, 63, 65, 68, 82, 89, 117, 168, 169, 176, 181, 185, 186, 187, 188, 190, 194, 196, 197, 200, 205, 207, 208, 213, 221, 223, 227, 231, 233, 241], "curli": 5, "blah": [5, 62, 82, 176], "explod": 5, "5": [5, 14, 39, 41, 62, 82, 95, 159, 160, 176, 185, 222, 238, 245, 246, 247, 249, 256, 257], "pointer": [5, 7, 23, 27, 42, 44, 65, 78, 121, 124, 126, 129, 159, 160], "refer": [5, 7, 12, 17, 42, 44, 63, 65, 66, 67, 78, 79, 85, 90, 91, 103, 104, 115, 117, 118, 120, 124, 126, 134, 136, 142, 157, 159, 160, 170, 178, 213, 217, 218, 243], "between": [5, 14, 22, 23, 26, 28, 41, 42, 43, 84, 85, 95, 166, 171, 172, 181, 182, 198, 207, 213, 218, 224, 227, 246, 252, 254, 257], "x": [5, 19, 21, 22, 27, 28, 123, 169, 172, 173, 182, 198, 205, 207, 211, 217, 219, 236, 238, 246, 255], "mystr": 5, "y": [5, 19, 22, 28, 118, 123, 169, 173, 198, 205, 207, 211, 217, 219, 238], "whoah": 5, "surround": [5, 231], "binari": [5, 238, 245], "oper": [5, 7, 12, 13, 17, 20, 21, 27, 28, 33, 34, 41, 42, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 69, 71, 78, 79, 84, 85, 95, 106, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 127, 128, 131, 134, 136, 139, 140, 142, 159, 160, 162, 164, 165, 168, 170, 172, 182], "No": [5, 21, 26, 167, 178, 245], "memoryblock": 5, "malloc": 5, "data": [5, 7, 8, 15, 18, 20, 22, 23, 24, 25, 26, 27, 28, 33, 37, 38, 39, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 67, 75, 82, 84, 85, 86, 92, 95, 98, 105, 106, 107, 109, 110, 111, 112, 113, 114, 117, 132, 134, 141, 142, 146, 157, 159, 160, 163, 164, 166, 167, 171, 172, 180, 195, 206, 209, 210, 230, 236, 241, 252, 253, 255], "size": [5, 7, 18, 20, 26, 27, 43, 51, 84, 115, 117, 120, 134, 136, 142, 159, 160, 165, 181, 182, 198, 211, 241, 246, 252], "left": 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181, 185, 187, 189, 190, 191, 193, 200, 202, 203, 204, 205, 206, 207, 208, 210, 211, 214, 215, 218, 219, 221, 224, 225, 226, 230, 236, 237, 238, 245, 254], "complex": [5, 126, 227, 236, 246], "42": 5, "var": [5, 170], "parent": [5, 44, 61, 65, 67, 69, 70, 71, 75, 78, 81, 84, 86, 87, 88, 95, 96, 98, 100, 101, 104, 121, 126, 129, 143, 159, 160, 163, 164, 165], "doe": [5, 7, 12, 14, 21, 28, 39, 51, 85, 92, 95, 104, 118, 134, 158, 167, 168, 169, 178, 186, 207, 215, 223, 252], "wrap": [5, 41, 95, 142, 158, 159, 165], "isvalid": [5, 12, 15, 17, 24, 25, 37, 38, 62, 82, 85, 90, 91, 104, 123, 131, 159, 160, 163, 164, 165], "agooddai": 5, "ani": [5, 7, 12, 13, 17, 22, 26, 42, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 68, 75, 78, 79, 80, 82, 92, 95, 100, 104, 106, 109, 110, 111, 112, 113, 114, 117, 118, 124, 134, 166, 167, 168, 169, 171, 172, 173, 175, 176, 178, 194, 202, 205, 208, 211, 220, 227, 234, 238, 246], "els": 5, "block": [5, 19, 62, 82, 168, 176], "element": [5, 7, 19, 20, 24, 26, 27, 28, 32, 40, 71, 72, 73, 74, 88, 89, 95, 122, 128, 130, 132, 134, 142, 144, 159, 160, 164, 167, 169, 170, 171, 173, 176, 178, 181, 188, 199, 200, 205, 209, 215, 221, 227, 236, 242, 245, 249], "cover": [5, 168, 204, 229], "b": [5, 19, 21, 26, 28, 41, 47, 53, 59, 85, 91, 95, 105, 140, 159, 160, 169, 173, 178, 191, 244, 246, 252], "empti": [5, 7, 19, 24, 26, 28, 33, 39, 42, 43, 48, 49, 51, 75, 78, 79, 95, 117, 123, 133, 134, 159, 160, 168, 187, 241], "express": [5, 62, 82, 173, 178, 255], "intent": 5, "clearer": 5, "label": [5, 12, 19, 28, 62, 82, 95, 107, 138, 159, 160, 164, 168, 170, 173, 176, 178, 199, 213, 236, 241, 242, 244, 246], "column": [5, 21, 41, 67, 86, 98], "everi": [5, 26, 28, 178, 229], "must": [5, 15, 24, 25, 28, 37, 51, 62, 65, 75, 78, 82, 84, 95, 105, 117, 119, 127, 128, 133, 134, 141, 142, 167, 168, 169, 171, 172, 173, 175, 178, 205, 214, 238], "indic": [5, 19, 22, 26, 27, 28, 62, 63, 65, 67, 68, 75, 78, 81, 82, 85, 95, 103, 104, 115, 128, 134, 136, 167, 168, 169, 171, 172, 173, 175, 176, 178, 181, 185, 211, 213, 220, 227, 243], "omiss": 5, "anoth": [5, 39, 51, 169, 183, 188, 198, 200, 203, 221, 236, 257], "immedi": [5, 175], "myenum": 5, "drawlin": [5, 116, 159, 165], "vertex": [5, 26, 27, 84, 116, 127, 128, 133, 134, 159, 160, 165, 224], "drawdot": 5, "fall": [5, 241, 242, 244], "default": [5, 15, 19, 23, 24, 25, 27, 28, 33, 37, 48, 51, 62, 64, 75, 78, 82, 95, 96, 104, 118, 127, 128, 132, 133, 138, 142, 168, 170, 173, 176, 191, 198, 200, 202, 211, 212, 218, 221, 232, 236, 246], "drawdefault": 5, "shorter": 5, "insert": [5, 7, 28, 62, 82, 159, 160, 168, 176, 180, 181, 185, 189, 190, 191, 192, 195, 209, 222, 223, 236, 241, 242, 244, 246, 247], "comma": [5, 167, 169], "broken": 5, "begin": [5, 7, 43, 84, 95, 105, 130, 141, 144, 159, 160, 165, 200, 203, 220, 221, 231, 233], "verylongexpress": 5, "anotherevenlongerexpress": 5, "justwhenyouthoughtitcouldntgetlong": 5, "vector3d": [5, 107], "posit": [5, 7, 12, 14, 21, 22, 25, 28, 38, 81, 84, 95, 115, 118, 119, 125, 132, 134, 135, 136, 138, 159, 160, 165, 185, 189, 190, 205, 211, 223, 236, 250, 255, 257], "currentposit": 5, "offset": [5, 84, 134, 159, 164], "reimplement": [5, 64, 104], "put": [5, 236, 246], "discourag": 5, "prefix": [5, 12, 17, 62, 78, 82, 172, 175, 176, 238], "clear": [5, 7, 13, 26, 27, 42, 43, 48, 62, 82, 84, 86, 89, 98, 104, 115, 116, 120, 121, 125, 126, 127, 128, 132, 136, 139, 157, 159, 160, 162, 164, 165, 182, 203, 209, 226, 241], "cpp": [5, 84], "extens": [5, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 76, 78, 82, 106, 109, 110, 111, 112, 113, 114, 161, 166, 167, 168, 169, 172, 173, 180, 182, 198, 200, 209, 210, 213, 214, 218, 221, 230, 231, 236, 237, 241, 244, 245, 246], "As": [5, 6, 166, 168, 189, 198, 209, 217, 224, 227, 229, 238, 241, 244], "feel": [5, 237], "free": [5, 51, 104, 168, 173, 178, 204, 237, 238], "bad": 5, "local": [6, 62, 74, 82, 84, 168, 173, 175, 176, 237, 241, 244, 246], "avail": [6, 25, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 66, 67, 68, 75, 82, 84, 100, 104, 106, 109, 110, 111, 112, 113, 114, 133, 158, 167, 168, 169, 170, 172, 173, 176, 178, 179, 236, 237, 245], "weblat": [6, 241, 242, 243, 244, 245, 246], "autom": [6, 49, 175, 236, 244, 245], "task": [6, 215, 236], "phrase": 6, "whenev": 6, "allow": [6, 7, 27, 31, 36, 42, 62, 78, 82, 161, 162, 167, 169, 172, 173, 178, 181, 182, 185, 187, 188, 189, 190, 192, 193, 198, 200, 202, 203, 205, 207, 208, 210, 211, 213, 218, 219, 220, 223, 224, 225, 226, 227, 230, 232, 233, 236, 241, 245, 246], "time": [6, 51, 62, 82, 92, 95, 104, 117, 126, 161, 178, 181, 186, 190, 246], "freez": [6, 28], "least": [6, 75, 95, 212, 224, 231, 236, 245], "week": 6, "advanc": [6, 62, 82, 173, 237, 238], "releas": [6, 51, 117, 134, 142, 159, 165, 175, 204, 234, 238, 239, 240], "typenam": [7, 8, 9, 13, 20, 42, 44, 90, 91, 129, 147], "copi": [7, 12, 17, 22, 27, 28, 42, 49, 78, 85, 105, 141, 185, 192, 209, 214, 227, 241, 244, 246], "semant": 7, "effect": [7, 118, 178, 214, 247, 252], "share": [7, 12, 17, 26, 36, 175, 178, 179, 236, 238], "without": [7, 26, 49, 51, 65, 68, 161, 178, 202, 204, 207, 208, 234, 238, 242], "expos": 7, "access": [7, 18, 51, 64, 66, 67, 83, 103, 117, 134, 142, 169, 178, 193, 198, 208, 245], "amount": [7, 185, 207], "non": [7, 8, 23, 28, 62, 82, 95, 126, 169, 171, 173, 178, 241, 242, 245, 246], "trigger": [7, 104, 171], "detach": [7, 134, 159, 160, 209, 244], "op": 7, "count": [7, 12, 28], "1": [7, 12, 15, 17, 18, 19, 21, 22, 24, 26, 28, 51, 62, 65, 68, 82, 85, 95, 105, 118, 132, 134, 141, 142, 159, 160, 167, 169, 171, 173, 175, 176, 182, 183, 185, 187, 190, 191, 193, 200, 204, 209, 212, 222, 224, 234, 236, 238, 239, 240, 241, 246, 247, 248, 253, 254, 255, 256, 257], "perform": [7, 13, 15, 21, 42, 51, 63, 84, 95, 104, 134, 168, 170, 171, 178, 182, 188, 202, 207, 212, 236, 238, 240, 247, 257], "deep": [7, 231, 238], "greater": 7, "unnam": [7, 12, 17, 19, 28, 41, 61, 63, 64, 65, 66, 68, 69, 78, 85, 92, 95, 100, 104, 105, 116, 121, 122, 123, 127, 128, 134, 137, 138, 139, 140, 142, 157], "typedef": [7, 11, 12, 13, 16, 17, 21, 28, 33, 43, 44, 48, 61, 78, 85, 90, 91, 95, 140], "value_typ": [7, 44, 117, 134, 142, 159, 160], "compat": [7, 78, 178, 207], "allocator_typ": [7, 44, 159, 160], "const_refer": [7, 44, 159, 160], "const_point": [7, 44, 159, 160], "iter": [7, 13, 43, 44, 159, 160], "const_iter": [7, 43, 44, 159, 160], "reverse_iter": [7, 44, 159, 160], "const_reverse_iter": [7, 44, 159, 160], "difference_typ": [7, 44, 159, 160], "size_typ": [7, 44, 142, 159, 160], "intern": [7, 13, 39, 51, 61, 63, 65, 66, 78, 89, 139, 142, 159, 160, 167, 169, 172, 237], "arrayrefcontain": [7, 159, 160], "valuetyp": [7, 8, 9, 10, 13, 44, 159, 160], "inlin": [7, 8, 9, 10, 11, 15, 16, 18, 19, 20, 22, 24, 25, 27, 28, 33, 34, 37, 41, 42, 43, 44, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 68, 69, 70, 75, 77, 79, 80, 82, 83, 84, 85, 86, 87, 89, 90, 91, 92, 93, 94, 95, 96, 97, 100, 104, 105, 106, 107, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 139, 140, 142, 144, 145, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157, 158], "explicit": [7, 13, 25, 26, 32, 35, 38, 40, 41, 44, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 75, 77, 79, 82, 83, 84, 86, 87, 88, 89, 90, 91, 92, 95, 96, 98, 99, 100, 104, 122, 126, 127, 128, 133, 143], "size_t": [7, 12, 26, 28, 35, 43, 44, 51, 81, 95, 115, 116, 120, 124, 126, 127, 128, 134, 136, 140], "n": [7, 15, 19, 24, 26, 27, 37, 44, 126, 128, 173, 189, 190, 215], "valu": [7, 8, 9, 15, 18, 19, 21, 22, 24, 25, 27, 28, 33, 37, 38, 42, 43, 44, 48, 49, 51, 61, 65, 67, 77, 78, 81, 84, 85, 86, 92, 96, 98, 104, 117, 118, 121, 126, 128, 129, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 157, 159, 160, 167, 169, 170, 172, 173, 175, 207, 247], "inputiter": [7, 44], "last": [7, 22, 44, 62, 68, 82, 92, 206, 242], "note": [7, 24, 28, 62, 82, 118, 128, 134, 142, 166, 169, 173, 175, 176, 183, 185, 186, 187, 190, 198, 202, 204, 238, 240, 247, 250, 251, 257], "detachwithcopi": [7, 159, 160], "explicitli": [7, 166], "implicitli": 7, "ensur": [7, 21, 28, 62, 66, 82, 85, 95, 123, 132, 173, 207, 238, 241, 246], "retriev": [7, 15, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 67, 82, 106, 109, 110, 111, 112, 113, 114], "underli": [7, 18, 64, 83, 90, 91], "constdata": [7, 159, 160], "max_siz": [7, 159, 160], "capac": [7, 159, 160], "reserv": [7, 13, 27, 159, 160, 178], "sz": 7, "resiz": [7, 20, 51, 89, 104, 123, 159, 160, 165], "rbegin": [7, 159, 160], "rend": [7, 159, 160], "front": [7, 159, 160], "assign": [7, 26, 27, 28, 32, 40, 85, 95, 159, 160, 167, 236, 244, 245], "val": 7, "push_back": [7, 159, 160], "v": [7, 39, 41, 42, 43, 127, 128, 134, 176, 178, 193, 238, 246, 248, 255], "pop_back": [7, 159, 160], "eras": [7, 159, 160], "idx": [7, 67, 79], "othert": 7, "swap": [7, 26, 41, 79, 115, 116, 120, 121, 127, 128, 136, 139, 140, 159, 160, 164, 165], "swapandpop": [7, 159, 160], "index": [7, 11, 12, 13, 16, 17, 19, 20, 22, 24, 26, 28, 33, 37, 62, 67, 79, 82, 85, 86, 90, 91, 93, 94, 95, 98, 115, 117, 120, 124, 126, 127, 128, 131, 133, 134, 136, 142, 159, 160, 163, 164, 165, 171, 173, 176, 190, 246], "delet": [7, 49, 51, 69, 95, 104, 124, 126, 133, 157, 168, 182, 200, 205, 211, 221, 242, 244, 246, 250], "valid": [7, 15, 24, 25, 27, 37, 38, 48, 62, 68, 82, 85, 90, 91, 95, 104, 123, 128, 129, 133, 159, 160, 172, 173, 176, 238, 246], "pop": [7, 170, 188, 194, 196, 197, 207, 208, 210, 211, 231], "preserv": [7, 21, 26, 51, 95, 187], "protect": [7, 8, 13, 15, 18, 22, 28, 32, 33, 40, 48, 67, 79, 84, 88, 89, 92, 95, 96, 104, 121, 124, 126, 129, 133, 134, 139, 158, 178], "attribut": [7, 8, 13, 15, 18, 22, 28, 33, 61, 62, 68, 82, 84, 92, 95, 96, 116, 117, 121, 124, 126, 127, 128, 129, 133, 134, 139, 158, 173, 175, 179], "arrai": [8, 13, 18, 20, 21, 22, 26, 27, 28, 39, 51, 62, 82, 84, 85, 95, 115, 116, 117, 121, 123, 124, 127, 128, 134, 136, 139, 142, 159, 160, 167, 169, 172, 173, 176], "store": [8, 18, 20, 23, 24, 25, 28, 37, 38, 39, 42, 51, 62, 63, 64, 79, 80, 82, 95, 115, 116, 117, 118, 121, 127, 136, 142, 208, 246], "figur": [8, 73, 213, 252], "subclass": [8, 10, 15, 28, 45, 48, 66, 121, 126, 127, 128, 129, 131, 139, 141, 145], "coordinateset": [8, 159, 160], "istyp": [8, 159, 160], "match": [8, 23, 28, 39, 49, 62, 65, 67, 68, 78, 79, 80, 82, 117, 168, 173, 232, 238], "placehold": [8, 9, 63, 159, 160], "m_content": [8, 9, 159, 160], "m_data": [8, 18, 22, 28, 159, 160], "holder": [8, 10, 159, 160, 178], "type_info": [8, 9, 10], "clone": [8, 9, 10, 15, 24, 37, 159, 160], "atomtempl": [11, 93, 159, 160], "repres": [11, 12, 16, 17, 18, 21, 23, 26, 28, 33, 39, 42, 49, 63, 64, 66, 67, 83, 95, 121, 131, 161, 171, 198, 234, 236], "moleculeclass": [11, 16], "atomtyp": [11, 17, 28, 32, 40, 85, 90, 95, 159, 160, 164], "m": [11, 12, 16, 17, 24, 35, 37, 41, 64, 77, 90, 91, 93, 94, 95, 178, 187, 190], "molecule_t": [12, 17, 90, 91], "setatomicnumb": [12, 28, 95, 159, 160, 164], "unsign": [12, 14, 15, 17, 21, 22, 23, 24, 27, 28, 37, 39, 42, 44, 61, 65, 68, 84, 85, 95, 100, 105, 107, 127, 128, 134, 139, 140, 141, 142, 159, 160], "num": [12, 24, 28, 95, 171], "proton": [12, 72, 231, 247, 254], "atom": [12, 13, 15, 17, 19, 21, 23, 24, 28, 32, 33, 37, 39, 40, 62, 74, 81, 82, 85, 90, 95, 96, 107, 131, 138, 159, 160, 161, 164, 165, 169, 170, 171, 173, 180, 181, 182, 183, 185, 188, 197, 199, 200, 203, 205, 209, 210, 211, 212, 213, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 228, 229, 231, 233, 234, 236, 241, 242, 244, 245, 246, 249, 255, 257], "atomicnumb": [12, 23, 28, 85, 95, 159, 160, 164], "setposition2d": [12, 159, 160], "vector2": [12, 28, 95], "po": [12, 22, 28, 84, 95, 119, 135], "2d": [12, 28, 211, 241], "Not": 12, "current": [12, 13, 17, 26, 27, 28, 48, 51, 55, 61, 63, 64, 65, 68, 74, 75, 84, 87, 89, 95, 100, 103, 105, 115, 116, 118, 120, 121, 122, 123, 127, 128, 129, 132, 133, 134, 136, 139, 141, 166, 168, 185, 198, 208, 210, 211, 212, 223, 236, 237, 249], "moleculetyp": [12, 17, 90, 91, 159, 160, 164], "compil": [12, 133, 134, 159, 165, 238], "position2d": [12, 159, 160], "setposition3d": [12, 159, 160], "vector3": [12, 21, 22, 25, 28, 38, 39, 41, 81, 85, 95], "3d": [12, 22, 28, 95, 104, 118, 127, 128, 134, 161, 169, 171, 192, 202, 211, 236, 245], "position3d": [12, 28, 85, 95, 159, 160], "sethybrid": [12, 28, 95, 159, 160, 164], "atomhybrid": [12, 28, 95], "hyb": [12, 28, 95], "hybrid": [12, 28, 95, 159, 160, 164, 249, 254], "coordin": [12, 19, 20, 21, 24, 28, 39, 41, 62, 82, 95, 107, 116, 118, 123, 134, 137, 138, 142, 159, 160, 162, 182, 183, 186, 187, 205, 227, 241, 242, 246], "setformalcharg": [12, 28, 95, 159, 160, 164], "sign": [12, 28, 95, 134, 238, 244], "charg": [12, 28, 62, 82, 95, 173, 174, 175, 207, 215, 227, 231, 236, 242, 244, 245, 246, 247, 257], "formal": [12, 28, 95, 227, 244, 246], "formalcharg": [12, 28, 95, 159, 160, 164], "setcolor": [12, 27, 28, 33, 95, 127, 128, 131, 159, 160, 164, 165], "vector3ub": [12, 28, 33, 95, 115, 119, 120, 127, 128, 130, 131, 134, 135, 136, 140, 144], "color": [12, 18, 23, 27, 28, 33, 62, 82, 95, 115, 120, 127, 128, 131, 132, 136, 140, 142, 157, 159, 160, 164, 165, 173, 174, 176, 180, 185, 198, 199, 207, 209, 231, 236, 241, 242, 244, 245, 246], "setlay": [12, 28, 95, 159, 160, 164], "layer": [12, 28, 85, 95, 159, 160, 164, 242, 243, 244, 245, 246], "invalid": [12, 17, 28, 39, 48, 68, 85, 90, 91, 95, 131, 159, 165, 242], "object": [12, 13, 17, 18, 24, 27, 28, 42, 43, 49, 51, 61, 62, 63, 64, 67, 68, 72, 75, 78, 82, 83, 84, 85, 90, 91, 95, 100, 103, 104, 105, 107, 115, 116, 117, 118, 120, 121, 123, 124, 127, 128, 131, 134, 136, 141, 145, 158, 164, 167, 168, 169, 172, 173, 197, 213, 241], "increment": [12, 17], "self": [12, 17, 245], "check": [12, 15, 17, 21, 25, 27, 28, 38, 39, 48, 62, 68, 75, 82, 85, 92, 95, 104, 123, 126, 170, 171, 175, 176, 200, 211, 213, 218, 220, 221, 225, 241, 245, 246, 251, 252, 257], "postfix": [12, 17], "decrement": [12, 17], "setselect": [12, 159, 160], "select": [12, 28, 65, 68, 78, 85, 89, 95, 159, 160, 164, 176, 180, 181, 182, 185, 188, 189, 190, 191, 192, 193, 194, 196, 198, 199, 200, 201, 202, 205, 208, 209, 211, 213, 214, 215, 217, 219, 220, 221, 222, 223, 224, 227, 229, 231, 232, 233, 241, 242, 243, 244, 245, 246, 247], "setforcevector": [12, 28, 95, 159, 160, 164], "forc": [12, 28, 85, 95, 139, 161, 174, 175, 190, 199, 209, 213, 215, 216, 227, 233, 238, 246, 251, 253, 254, 255, 257], "forcevector": [12, 28, 95, 159, 160, 164], "setlabel": [12, 28, 95, 159, 160, 164], "outputtyp": 13, "interfac": [13, 14, 23, 39, 61, 62, 64, 75, 82, 83, 84, 92, 96, 100, 141, 161, 168, 170, 171, 173, 180, 202, 204, 207, 214, 218, 245, 246], "list": [13, 21, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 66, 67, 68, 75, 78, 79, 102, 104, 106, 109, 110, 111, 112, 113, 114, 124, 126, 167, 168, 169, 170, 171, 173, 175, 178, 207, 208, 227, 238, 241, 245, 254], "identifi": [13, 15, 23, 28, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 68, 82, 85, 90, 91, 101, 106, 109, 110, 111, 112, 113, 114, 115, 119, 120, 121, 123, 124, 131, 134, 135, 136, 142, 159, 162, 164, 165, 173], "mol": [13, 14, 19, 21, 22, 25, 32, 33, 38, 39, 40, 56, 58, 61, 62, 63, 64, 69, 71, 75, 82, 95, 100, 167, 168, 169, 171, 207, 250, 255], "nullptr": [13, 25, 28, 32, 35, 38, 40, 49, 51, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 75, 77, 78, 79, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 95, 96, 98, 99, 100, 101, 102, 103, 104, 121, 122, 124, 126, 129, 143, 157, 242], "setmolecul": [13, 15, 19, 35, 63, 64, 69, 75, 100, 104, 157, 159, 160, 163, 164, 177], "obtain": [13, 28, 31, 36, 67, 81, 85, 90, 91, 95, 128, 171], "lookup": [13, 49, 245], "been": [13, 28, 49, 51, 66, 68, 75, 95, 96, 132, 134, 171, 178, 185, 188, 197, 198, 200, 207, 208, 211, 215, 218, 221, 224, 231, 232, 233, 236, 238], "previous": [13, 207, 208, 211, 224], "cach": [13, 51, 62, 66, 82, 92, 175, 245, 246], "There": [13, 62, 81, 82, 173, 191, 192, 193, 203, 211, 226, 237, 238], "correspond": [13, 15, 24, 28, 61, 62, 82, 95, 173, 175, 176, 178, 182, 214, 218, 247], "reset": [13, 48, 51, 62, 82, 90, 91, 92, 96, 104, 118, 123, 157, 159, 160, 163, 164, 185, 209, 219, 223, 224, 225, 241, 242], "typer": 13, "state": [13, 48, 51, 61, 62, 65, 68, 82, 90, 91, 95, 96, 125, 158, 176, 178, 242], "m_type": [13, 133, 159, 160, 165], "initi": [13, 23, 24, 26, 37, 62, 65, 68, 78, 82, 84, 85, 95, 104, 123, 159, 160, 164, 165, 175, 176, 200, 202, 205, 221, 225, 229, 230, 241, 243, 244, 245, 246], "setup": [13, 61, 169, 209, 214, 244], "prior": [13, 61, 178], "enough": [13, 51], "room": 13, "determin": [13, 32, 40, 49, 51, 61, 62, 82, 117, 125, 175, 187, 188, 190, 207, 220, 224, 227, 230, 231, 246], "m_molecul": [13, 15, 95, 159, 160, 164], "popul": [13, 15, 21, 25, 51, 95], "spglib": [14, 39, 95, 183, 241], "short": [14, 28, 39, 42, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 92, 95, 106, 109, 110, 111, 112, 113, 114, 142, 159, 160], "gethallnumb": [14, 159, 160], "carttol": [14, 39, 95], "1e": [14, 39, 95], "hall": [14, 39, 95], "crystal": [14, 39, 41, 180, 184, 188, 198, 205, 207, 209, 236, 242, 246], "unit": [14, 19, 21, 23, 28, 39, 41, 62, 82, 95, 173, 176, 180, 181, 184, 187, 188, 190, 193, 209, 211, 242, 246, 252], "cell": [14, 19, 21, 28, 39, 41, 95, 173, 180, 181, 184, 185, 188, 190, 193, 209, 211, 242, 246, 252], "exist": [14, 22, 26, 28, 43, 51, 65, 67, 85, 95, 102, 126, 134, 168, 172, 173, 218, 234, 242], "algorithm": [14, 21, 84, 95, 186, 207, 212], "fail": [14, 42, 51, 62, 65, 66, 82, 95, 127, 128, 169, 173, 178], "succe": 14, "handl": [14, 21, 48, 49, 63, 68, 75, 78, 88, 89, 92, 100, 104, 117, 133, 142, 159, 162, 163, 164, 165, 167, 168, 169, 172, 236, 241, 246], "cartesian": [14, 19, 21, 24, 37, 39, 41, 95, 169, 173, 182, 183, 186, 187, 198, 209], "toler": [14, 28, 39, 95, 183, 186, 245], "reducetoprimit": [14, 159, 160], "reduc": [14, 21, 39, 95, 178, 180, 184], "primit": [14, 24, 37, 95, 96, 115, 119, 120, 121, 123, 124, 132, 135, 136, 159, 165, 180, 184], "unless": [14, 18, 178], "miss": [14, 234, 242, 245], "conventionalizecel": [14, 95, 159, 160, 164], "refin": [14, 215], "convention": [14, 95], "symmetr": [14, 95, 159, 160, 187, 236], "basi": [15, 24, 25, 28, 37, 38, 62, 82, 107, 108, 173, 178, 207, 246], "gaussianset": [15, 25, 37, 38, 108, 159, 160], "slaterset": [15, 159, 160], "capabl": [15, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 95, 106, 109, 110, 111, 112, 113, 114, 115, 136, 172, 173, 205, 208, 215], "calcul": [15, 24, 25, 27, 28, 37, 38, 62, 63, 64, 68, 82, 84, 105, 118, 141, 163, 173, 181, 182, 183, 185, 188, 190, 209, 214, 215, 224, 227, 230, 231, 233, 236, 245, 247, 257], "electrontyp": [15, 24, 25, 37, 159, 160], "electron": [15, 23, 24, 25, 28, 38, 207, 230, 231, 245], "pair": [15, 24, 25, 26, 27, 28, 34, 37, 62, 82, 85, 95, 116, 159, 160, 173, 175, 176, 207, 230, 236, 245], "alpha": [15, 24, 25, 41, 140, 142, 159, 160, 165, 169, 241, 245], "beta": [15, 24, 25, 41, 159, 160, 169, 234], "cannot": [15, 21, 29, 30, 49, 51, 68, 156, 178, 236], "enumer": [15, 19, 21, 22, 24, 33, 37, 42, 48, 51, 61, 65, 67, 77, 78, 81, 85, 96, 117, 126, 131, 133, 134, 140, 142, 147, 148, 149, 150, 151, 152, 153, 154, 155, 171], "destructor": [15, 24, 27, 37, 51, 84], "setelectroncount": [15, 159, 160], "electroncount": [15, 159, 160], "molecule_": 15, "get": [15, 22, 24, 28, 39, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 75, 82, 84, 85, 87, 90, 91, 95, 102, 103, 104, 106, 109, 110, 111, 112, 113, 114, 115, 117, 118, 120, 121, 123, 124, 125, 126, 128, 129, 132, 133, 134, 136, 157, 158, 161, 167, 169, 171, 180, 237, 238, 241, 254], "belong": [15, 67, 85, 90, 91], "setnam": [15, 22, 27, 159, 160], "settheorynam": [15, 159, 160], "theorynam": [15, 159, 160], "molecularorbitalcount": [15, 24, 37, 159, 160], "molecular": [15, 24, 25, 28, 37, 38, 62, 82, 104, 161, 166, 167, 168, 169, 170, 171, 173, 180, 192, 194, 195, 198, 202, 209, 211, 213, 216, 218, 227, 228, 230, 234, 236, 237, 245, 246, 249, 254], "orbit": [15, 24, 25, 37, 38, 107, 159, 160, 161, 180, 198, 209, 228, 236, 242, 253, 256], "homo": [15, 159, 160], "given": [15, 22, 23, 24, 26, 28, 39, 42, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 64, 67, 78, 83, 85, 95, 104, 106, 109, 110, 111, 112, 113, 114, 167, 170], "mo": [15, 22, 24, 25, 37, 159, 160, 246], "lumo": [15, 159, 160], "m_electron": [15, 159, 160], "total": [15, 28, 61, 227, 246], "close": [15, 48, 51, 64, 70, 159, 162, 178, 209, 213, 231, 232, 242, 244, 245, 252], "shell": [15, 24, 37, 107, 159, 162], "doubli": 15, "occupi": [15, 51], "hold": [15, 84, 107, 171, 192, 196, 202, 203, 218], "possibli": 15, "bond": [15, 17, 28, 33, 62, 81, 82, 85, 91, 95, 131, 159, 160, 161, 164, 165, 171, 173, 180, 182, 188, 190, 199, 200, 203, 205, 207, 211, 212, 215, 218, 221, 222, 223, 224, 226, 227, 230, 243, 244, 245, 246, 251, 252, 253, 254, 255, 256, 257], "read": [15, 28, 36, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 69, 75, 78, 82, 106, 109, 110, 111, 112, 113, 114, 159, 162, 164, 169, 171, 173, 175, 178, 195, 205, 230, 241, 242, 243, 244, 246], "output": [15, 19, 21, 24, 29, 30, 37, 45, 46, 47, 48, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 64, 65, 68, 82, 92, 106, 107, 109, 110, 111, 112, 113, 114, 156, 162, 163, 167, 168, 169, 172, 173, 206, 213, 215, 230, 232, 233, 245, 246], "necessarili": 15, "m_name": [15, 22, 159, 160], "usual": [15, 171, 238], "standard": [15, 62, 70, 82, 90, 91, 92, 95, 117, 134, 158, 166, 167, 168, 169, 171, 172, 173, 178, 198, 208, 242, 246], "m_theorynam": [15, 159, 160], "theori": [15, 62, 82, 173, 178, 199, 209, 246, 249], "bondtempl": [16, 94, 159, 160], "bondtyp": [16, 28, 85, 91, 95, 159, 160, 164], "atom1": [17, 28, 85, 95, 159, 160], "atom2": 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"class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md22"], [173, "syntax-highlighting"]], "Requesting Full Structure of Current Molecule": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md9"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md23"], [173, "requesting-full-structure-of-current-molecule"]], "Handling User Selections: <tt>\u2013generate-input</tt>": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md10"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md24"]], "Automatic Generation of Geometry": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md11"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md25"], [173, "automatic-generation-of-geometry"]], "Error Handling": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md12"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md26"], [173, "error-handling"]], "Debugging": [[62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md13"], [82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md27"], [168, "debugging"], [173, "debugging"]], "Class Avogadro::MoleQueue::MoleQueueDialog": [[65, "class-avogadro-molequeue-molequeuedialog"]], "Class Avogadro::Io::LammpsDataFormat": [[52, "class-avogadro-io-lammpsdataformat"]], "Class Avogadro::Io::PdbFormat": [[57, "class-avogadro-io-pdbformat"]], "Class Avogadro::QtGui::GenericHighlighter": [[79, "class-avogadro-qtgui-generichighlighter"]], "Class Avogadro::QtGui::ScenePluginModel": [[98, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QtGui::ScenePluginFactory": [[97, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QtGui::RWBond": [[94, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::RWMolecule": [[95, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::ExtensionPlugin": [[75, "class-avogadro-qtgui-extensionplugin"]], "Class Avogadro::QtGui::ExtensionPluginFactory": [[76, "class-avogadro-qtgui-extensionpluginfactory"]], "Class Avogadro::QtGui::PeriodicTableScene": [[88, "class-avogadro-qtgui-periodictablescene"]], "Class Avogadro::QtGui::InterfaceWidget": [[83, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::ScenePlugin": [[96, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[80, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QtGui::PersistentAtom": [[90, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QtGui::InterfaceScript": [[82, "class-avogadro-qtgui-interfacescript"]], "Class Avogadro::QtGui::MoleculeModel": [[86, "class-avogadro-qtgui-moleculemodel"]], "Class Avogadro::QtGui::FileFormatDialog": [[78, "class-avogadro-qtgui-fileformatdialog"]], "Class Avogadro::QtGui::PersistentBond": [[91, "class-avogadro-qtgui-persistentbond"]], "Class Avogadro::QtGui::HydrogenTools": [[81, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtGui::RWAtom": [[93, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::QtGui::ScriptLoader": [[99, "class-avogadro-qtgui-scriptloader"]], "Class Avogadro::QtGui::Molecule": [[85, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::FileBrowseWidget": [[77, "class-avogadro-qtgui-filebrowsewidget"]], "Class Avogadro::QtGui::PythonScript": [[92, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::PeriodicTableView": [[89, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::MeshGenerator": [[84, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::MultiViewWidget": [[87, "class-avogadro-qtgui-multiviewwidget"]], "Drawing Molecules": [[200, "drawing-molecules"]], "Creating Carbon Dioxide": [[200, "creating-carbon-dioxide"]], "Finding Conformers of Molecules": [[212, "finding-conformers-of-molecules"]], "Start with your molecule of interest": [[212, "start-with-your-molecule-of-interest"]], "Optimize the geometry": [[212, "optimize-the-geometry"]], "Change the force field options": [[212, "change-the-force-field-options"]], "Set the conformer search options": [[212, "set-the-conformer-search-options"]], "Pick a search method and start the search": [[212, "pick-a-search-method-and-start-the-search"]], "File Menu": [[208, "file-menu"]], "New": [[208, "new"]], "Open": [[208, "open"]], "Open Recent": [[208, "open-recent"]], "Close": [[208, "close"]], "Save": [[208, "save"]], "Save As\u2026": [[208, "save-as"]], "Revert to Saved": [[208, "revert-to-saved"]], "Import": [[208, "import"]], "Export": [[208, "export"]], "Geometry Constraints": [[213, "geometry-constraints"]], "Constraints": [[213, "constraints"], [207, "constraints"]], "Example": [[213, "example"]], "Optimizations": [[213, "optimizations"]], "Example cont.": [[213, "example-cont"]], "Align Tool": [[217, "align-tool"]], "Menus": [[209, "menus"], [209, null]], "Extension Menu": [[207, "extension-menu"]], "Animation": [[207, "animation"]], "Optimize Geometry": [[207, "optimize-geometry"]], "Molecular Mechanics": [[207, "molecular-mechanics"]], "Setup Force Field\u2026": [[207, "setup-force-field"]], "Calculate Energy": [[207, "calculate-energy"]], "Conformer Search": [[207, "conformer-search"]], "Ignore Selection": [[207, "ignore-selection"]], "Fix Selected Atoms": [[207, "fix-selected-atoms"]], "Avogadro Extensions\u2013Plugins": [[207, "avogadro-extensionsplugins"]], "General \u201cHow To\u201d for Plugins": [[207, "general-how-to-for-plugins"]], "Running Gaussian": [[207, "running-gaussian"]], "Molecular Orbitals": [[207, "molecular-orbitals"]], "QTAIM (Quantum Theory of Atoms in Molecules)": [[207, "qtaim-quantum-theory-of-atoms-in-molecules"], [198, "qtaim-quantum-theory-of-atoms-in-molecules"]], "Spectra\u2026": [[207, "spectra"]], "Create Surfaces\u2026": [[207, "create-surfaces"]], "Introduction to Molecular Mechanics": [[215, "introduction-to-molecular-mechanics"]], "UFF": [[215, "uff"]], "MMFF94(s)": [[215, "mmff94-s"]], "GAFF": [[215, "gaff"]], "Auto-Rotate Tool": [[219, "auto-rotate-tool"]], "User Guide": [[204, "user-guide"]], "Avogadro: Molecular Editor and Visualization": [[204, "avogadro-molecular-editor-and-visualization"], [179, "avogadro-molecular-editor-and-visualization"]], "Avogadro 2": [[204, "avogadro-2"]], "Introduction": [[202, "introduction"]], "Opening a File": [[202, "opening-a-file"]], "Navigation": [[202, "navigation"]], "View Menu": [[211, "view-menu"]], "New View": [[211, "new-view"]], "Duplicate View": [[211, "duplicate-view"]], "Detach View": [[211, "detach-view"]], "Close View": [[211, "close-view"]], "Center": [[211, "center"]], "Align View to Axes": [[211, "align-view-to-axes"]], "Full Screen": [[211, "full-screen"]], "Reset Display Types": [[211, "reset-display-types"]], "Set Background Color\u2026": [[211, "set-background-color"]], "Projection": [[211, "projection"]], "Display Axes": [[211, "display-axes"]], "Debug Information": [[211, "debug-information"]], "Use Quick Render": [[211, "use-quick-render"]], "All Molecules in File\u2026": [[211, "all-molecules-in-file"]], "Crystal View Options\u2026": [[211, "crystal-view-options"]], "Properties": [[211, "properties"]], "Auto-Optimize Tool": [[218, "auto-optimize-tool"]], "Force Fields & Algorithms": [[218, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[218, "fixing-ignoring-selections"]], "Select Menu": [[210, "select-menu"]], "Select All": [[210, "select-all"], [206, "select-all"]], "Select None": [[210, "select-none"], [206, "select-none"]], "Invert Selection": [[210, "invert-selection"]], "Select SMARTS\u2026": [[210, "select-smarts"]], "Select by Element\u2026": [[210, "select-by-element"]], "Select by Residue\u2026": [[210, "select-by-residue"]], "Select Solvent": [[210, "select-solvent"]], "Add Name Selection\u2026": [[210, "add-name-selection"]], "Measure Tool": [[224, "measure-tool"]], "Edit Menu": [[206, "edit-menu"]], "Undo": [[206, "undo"]], "Redo": [[206, "redo"]], "Cut": [[206, "cut"]], "Copy": [[206, "copy"]], "Copy As": [[206, "copy-as"]], "Paste": [[206, "paste"]], "Clear": [[206, "clear"]], "Build Menu": [[205, "build-menu"]], "Cartesian Editor\u2026": [[205, "cartesian-editor"]], "1. Sort by\u2026": [[205, "sort-by"]], "2. Unit of Measure": [[205, "unit-of-measure"]], "3. Editing & Modifying Data": [[205, "editing-modifying-data"]], "Change H to Methyl": [[205, "change-h-to-methyl"]], "Add Hydrogens": [[205, "add-hydrogens"]], "Add Hydrogens for pH\u2026": [[205, "add-hydrogens-for-ph"]], "Remove Hydrogens": [[205, "remove-hydrogens"]], "Insert": [[205, "insert"]], "Invert Chirality": [[205, "invert-chirality"]], "Super Cell Builder\u2026": [[205, "super-cell-builder"]], "Nanotube Builder\u2026": [[205, "nanotube-builder"]], "Bond-Centric Manipulate Tool": [[220, "bond-centric-manipulate-tool"]], "Starting with the basics:": [[220, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[220, "adjusting-bonds-and-torsion-angles"]], "Optimizing Geometry": [[216, "optimizing-geometry"]], "Optimization": [[216, null]], "Manipulate Tool": [[223, "manipulate-tool"]], "Making Selections": [[203, "making-selections"]], "Draw Tool": [[221, "draw-tool"]], "1. Creating a Molecule": [[221, "creating-a-molecule"]], "2.": [[221, "id1"]], "3.": [[221, "id2"]], "4.": [[221, "id3"]], "5.": [[221, "id4"]], "6.": [[221, "id5"]], "7.": [[221, "id6"]], "8.": [[221, "id7"]], "9.": [[221, "id8"]], "Getting Started": [[201, "getting-started"], [201, null]], "Enabling additional force fields": [[214, "enabling-additional-force-fields"]], "Creating an avogadro conda environment": [[214, "creating-an-avogadro-conda-environment"]], "Setting the Python path": [[214, "setting-the-python-path"]], "Tools": [[222, "tools"], [222, null]], "Class Avogadro::Io::CjsonFormat": [[45, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Core::SpaceGroups": [[39, "class-avogadro-core-spacegroups"]], "Class Avogadro::Core::MoleculeSerializer": [[30, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Core::SymbolAtomTyper": [[40, "class-avogadro-core-symbolatomtyper"]], "Class Avogadro::Core::SharedMutex": [[36, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Core::Mutex": [[31, "class-avogadro-core-mutex"]], "Class Avogadro::Core::SlaterSetTools": [[38, "class-avogadro-core-slatersettools"]], "Class Avogadro::Core::MoleculeDeserializer": [[29, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Core::Mesh": [[27, "class-avogadro-core-mesh"]], "Class Avogadro::Core::Graph": [[26, "class-avogadro-core-graph"]], "Class Avogadro::Core::UnitCell": [[41, "class-avogadro-core-unitcell"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[44, "class-avogadro-core-internal-arrayrefcontainer"]], "Class Avogadro::Core::GaussianSetTools": [[25, "class-avogadro-core-gaussiansettools"]], "Class Avogadro::Io::CmlFormat": [[46, "class-avogadro-io-cmlformat"]], "Class Avogadro::Io::FileFormat": [[48, "class-avogadro-io-fileformat"]], "Class Avogadro::Core::Variant": [[42, "class-avogadro-core-variant"]], "Class Avogadro::Core::ResidueData": [[34, "class-avogadro-core-residuedata"]], "Class Avogadro::Core::Residue": [[33, "class-avogadro-core-residue"]], "Class Avogadro::Core::VariantMap": [[43, "class-avogadro-core-variantmap"]], "Class Avogadro::Core::Molecule": [[28, "class-avogadro-core-molecule"]], "Class Avogadro::Core::SlaterSet": [[37, "class-avogadro-core-slaterset"]], "Class Avogadro::Io::DcdFormat": [[47, "class-avogadro-io-dcdformat"]], "Class Avogadro::Io::FileFormatManager": [[49, "class-avogadro-io-fileformatmanager"]], "Class Avogadro::Core::RingPerceiver": [[35, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::NameAtomTyper": [[32, "class-avogadro-core-nameatomtyper"]], "Navigate Tool": [[225, "navigate-tool"]], "Using QTAIM (Atoms in Molecules) Analysis": [[230, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[230, "start-with-a-wfn-file"]], "Release Notes v1.95.1": [[243, "release-notes-v1-95-1"]], "\ud83d\udc1b Bug Fixes": [[243, "bug-fixes"], [244, "bug-fixes"], [246, "bug-fixes"], [245, "bug-fixes"], [241, "bug-fixes"], [242, "bug-fixes"]], "\u2728 Features": [[243, "features"], [244, "features"], [246, "features"], [245, "features"], [242, "features"]], "\ud83e\uddf0 Maintenance": [[243, "maintenance"], [244, "maintenance"], [246, "maintenance"], [245, "maintenance"], [241, "maintenance"], [242, "maintenance"]], "\ud83d\udcda Translations": [[243, "translations"], [244, "translations"], [246, "translations"], [245, "translations"], [242, "translations"]], "Major New Features": [[236, "major-new-features"]], "Speed and Stability": [[236, "speed-and-stability"]], "Rendering": [[236, "rendering"]], "New real-time shadows and depth effects": [[236, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose contact\u201d rendering": [[236, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[236, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon / ribbon styles for proteins": [[236, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[236, "layers"]], "Symmetry Properties": [[236, "symmetry-properties"]], "Template Tool": [[236, "template-tool"], [227, "template-tool"]], "Solvent Accessible and Solvent Excluded Surfaces": [[236, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible Electrostatics Models": [[236, "flexible-electrostatics-models"]], "New Analysis Tools": [[236, "new-analysis-tools"]], "Python Commands / Plugins": [[236, "python-commands-plugins"]], "Python Scripting and Jupyter Integration": [[236, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[236, "new-and-updated-interfaces-to-external-programs"]], "Viewing Electrostatic Potential Maps": [[231, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[231, "changing-surface-settings"]], "Release Notes v1.96.0": [[244, "release-notes-v1-96-0"]], "Changes": [[244, "changes"], [242, "changes"]], "\ud83d\ude80 Performance Fixes": [[244, "performance-fixes"]], "Install": [[237, "install"], [239, "install"]], "Features": [[237, "features"], [241, "features"]], "Resources": [[237, "resources"]], "Connecting with the Avogadro community": [[237, "connecting-with-the-avogadro-community"]], "Release Notes v1.98.0": [[246, "release-notes-v1-98-0"]], "Highlights (tldr)": [[246, "highlights-tldr"], [245, "highlights-tldr"]], "\ud83d\ude80 Performance Improvements": [[246, "performance-improvements"], [245, "performance-improvements"]], "Building Source Code": [[238, "building-source-code"]], "Cloning Repositories": [[238, "cloning-repositories"]], "Updating": [[238, "updating"]], "Prerequisites": [[238, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[238, "debian-based-distribution-or-ubuntu"]], "Building": [[238, "building"]], "Finding Qt, Windows Generators": [[238, "finding-qt-windows-generators"]], "Normal Development": [[238, "normal-development"]], "Build Tree Layout": [[238, "build-tree-layout"]], "Running Executables": [[238, "running-executables"]], "Building Packages": [[238, "building-packages"]], "Selection Tool": [[226, "selection-tool"]], "Release Notes v1.97.0": [[245, "release-notes-v1-97-0"]], "Viewing Vibrations": [[233, "viewing-vibrations"]], "What\u2019s New in Avogadro 2": [[234, "whats-new-in-avogadro-2"]], "Alkene Isomers": [[248, "alkene-isomers"]], "Acid-Base Properties of Amino Acids": [[247, "acid-base-properties-of-amino-acids"]], "Viewing Molecular Orbitals": [[232, "viewing-molecular-orbitals"]], "Configure": [[232, "configure"]], "Version History": [[240, "version-history"], [240, null]], "Release Notes v1.94.0": [[241, "release-notes-v1-94-0"]], "\ud83d\udc0d Python Improvements": [[241, "python-improvements"]], "Tutorials": [[228, "tutorials"], [228, null]], "Naming a Molecule": [[229, "naming-a-molecule"]], "Inserting Atoms with Specific Geometry": [[227, "inserting-atoms-with-specific-geometry"]], "Attaching Ligands": [[227, "attaching-ligands"]], "Attaching Functional Groups": [[227, "attaching-functional-groups"]], "Creating New Ligands": [[227, "creating-new-ligands"]], "Creating New Haptic Ligands": [[227, "creating-new-haptic-ligands"]], "Basic VSEPR": [[249, "basic-vsepr"]], "Interface Changes": [[235, "interface-changes"]], "Release Notes v1.95.0": [[242, "release-notes-v1-95-0"]], "Installing Script Plugins": [[175, "installing-script-plugins"]], "Directories": [[175, "directories"]], "Plugin Packages and Repositories": [[175, "plugin-packages-and-repositories"]], "Adding to the Plugin Directory": [[175, "adding-to-the-plugin-directory"]], "Insert Molecular Fragments": [[196, "insert-molecular-fragments"]], "Building Molecules": [[195, "building-molecules"], [195, null]], "Importing Molecules by Name": [[194, "importing-molecules-by-name"]], "Building Molecule-Surface Interactions": [[185, "building-molecule-surface-interactions"]], "Start with a generated Crystal Surface": [[185, "start-with-a-generated-crystal-surface"]], "New Window: Create our Molecule": [[185, "new-window-create-our-molecule"]], "Perceiving Crystall Symmetry": [[183, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[183, "open-a-crystal-file"]], "Script Interfaces": [[176, "script-interfaces"]], "Fixed String Lists (Pop-up menus)": [[176, "fixed-string-lists-pop-up-menus"]], "Integer Values": [[176, "integer-values"]], "Floating-point values": [[176, "floating-point-values"]], "Building a Supercell": [[188, "building-a-supercell"]], "Creating a Surface": [[188, "creating-a-surface"]], "Building Materials": [[184, "building-materials"], [184, null]], "Building with SMILES": [[192, "building-with-smiles"]], "VTK Classes": [[177, "vtk-classes"]], "Building DNA or RNA": [[191, "building-dna-or-rna"]], "Building Carbon Nanotubes": [[190, "building-carbon-nanotubes"]], "Building a Peptide": [[189, "building-a-peptide"]], "Table of contents": [[180, "table-of-contents"]], "Importing from the Protein Data Bank (PDB)": [[193, "importing-from-the-protein-data-bank-pdb"]], "Importing Directly": [[193, "importing-directly"]], "Reading a Downloaded PDB file": [[193, "reading-a-downloaded-pdb-file"]], "License": [[178, "license"]], "Creative Commons Attribution-ShareAlike 4.0 International": [[178, "creative-commons-attribution-sharealike-4-0-international"]], "Using Creative Commons Public Licenses": [[178, "using-creative-commons-public-licenses"]], "Creative Commons Attribution-ShareAlike 4.0 International Public License": [[178, "creative-commons-attribution-sharealike-4-0-international-public-license"]], "Section 1 \u2013 Definitions.": [[178, "section-1-definitions"]], "Section 2 \u2013 Scope.": [[178, "section-2-scope"]], "Section 3 \u2013 License Conditions.": [[178, "section-3-license-conditions"]], "Section 4 \u2013 Sui Generis Database Rights.": [[178, "section-4-sui-generis-database-rights"]], "Section 5 \u2013 Disclaimer of Warranties and Limitation of Liability.": [[178, "section-5-disclaimer-of-warranties-and-limitation-of-liability"]], "Section 6 \u2013 Term and Termination.": [[178, "section-6-term-and-termination"]], "Section 7 \u2013 Other Terms and Conditions.": [[178, "section-7-other-terms-and-conditions"]], "Section 8 \u2013 Interpretation.": [[178, "section-8-interpretation"]], "Coloring Part of a Molecules": [[197, "coloring-part-of-a-molecules"]], "Hemoglobin": [[197, "hemoglobin"]], "Select by Residue": [[197, "select-by-residue"]], "Select by Element": [[197, "select-by-element"]], "Scaling Crystal Cell Volume": [[187, "scaling-crystal-cell-volume"]], "Different Display Styles": [[198, "different-display-styles"]], "Locating Display Types": [[198, "locating-display-types"]], "Axes": [[198, "axes"]], "Ball and Stick": [[198, "ball-and-stick"]], "Cartoon": [[198, "cartoon"]], "Dipole": [[198, "dipole"]], "Force": [[198, "force"]], "Hydrogen Bond": [[198, "hydrogen-bond"]], "Label": [[198, "label"]], "Polygon": [[198, "polygon"]], "Ribbon": [[198, "ribbon"]], "Ring": [[198, "ring"]], "Stick": [[198, "stick"]], "Surfaces": [[198, "surfaces"]], "Van der Waals Spheres": [[198, "van-der-waals-spheres"]], "Wireframe": [[198, "wireframe"]], "Display Types": [[199, "display-types"], [199, null]], "Reducing Crystals to a Primitive Unit Cell": [[186, "reducing-crystals-to-a-primitive-unit-cell"]], "Building a Polymer Unit Cell": [[182, "building-a-polymer-unit-cell"]], "Making a Crystal Surface Slab": [[181, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[181, "import-the-appropriate-crystal-structure"]], "Energy / Force Fields": [[169, "energy-force-fields"]], "Identify the Script with --metadata": [[169, "identify-the-script-with-metadata"], [167, "identify-the-script-with-metadata"]], "Calculating Energies and Gradients": [[169, "calculating-energies-and-gradients"]], "Unit Cells, Total Charge, and Spin Multiplicity": [[169, "unit-cells-total-charge-and-spin-multiplicity"]], "Lattice Vectors and Fractional Coordinates": [[169, "lattice-vectors-and-fractional-coordinates"]], "Class Avogadro::TypeTraits< unsigned short >": [[155, "class-avogadro-typetraits-unsigned-short"]], "Class Avogadro::TypeTraits< float >": [[150, "class-avogadro-typetraits-float"]], "Class vtkAvogadroActor": [[158, "class-vtkavogadroactor"]], "Class Avogadro::TypeTraits< unsigned int >": [[154, "class-avogadro-typetraits-unsigned-int"]], "MoleQueue Classes": [[163, "molequeue-classes"]], "Class List": [[159, "class-list"]], "Class Avogadro::TypeTraits< short >": [[152, "class-avogadro-typetraits-short"]], "Example Plugin Script - Part 1": [[170, "example-plugin-script-part-1"]], "The Main function:": [[170, "the-main-function"]], "Input Arguments": [[170, "input-arguments"]], "getOptions() Function": [[170, "getoptions-function"]], "Develop": [[161, "develop"]], "Script Plugins": [[161, "script-plugins"], [174, "script-plugins"]], "External Scripting": [[161, "external-scripting"]], "Libraries": [[161, "libraries"]], "Main Classes": [[161, "main-classes"]], "Command Scripts": [[168, "command-scripts"]], "Specifying UI options with \u2013print-options": [[168, "specifying-ui-options-with-print-options"]], "Returning Data": [[168, "returning-data"]], "Returning Data in a Specific File Format": [[168, "returning-data-in-a-specific-file-format"]], "Appending New Atoms and Bonds": [[168, "appending-new-atoms-and-bonds"]], "Bonding New Atoms": [[168, "bonding-new-atoms"]], "Selected Atoms": [[168, "selected-atoms"]], "Class Avogadro::TypeTraits< int >": [[151, "class-avogadro-typetraits-int"]], "Core Classes": [[160, "core-classes"]], "Class Avogadro::VTK::VtkPlot": [[156, "class-avogadro-vtk-vtkplot"]], "File Formats": [[172, "file-formats"]], "Identify the Format with --metadata": [[172, "identify-the-format-with-metadata"]], "Reading a format with --read": [[172, "reading-a-format-with-read"]], "Writing a format with --write": [[172, "writing-a-format-with-write"]], "Rendering Classes": [[165, "rendering-classes"]], "Input Generators": [[173, "input-generators"]], "Specifying parameters with --print-options": [[173, "specifying-parameters-with-print-options"]], "Handling User Selections: --generate-input": [[173, "handling-user-selections-generate-input"]], "Coordinate Blocks": [[173, "coordinate-blocks"]], "QtGui Classes": [[164, "qtgui-classes"]], "Avogadro Remote Procedure Call (RPC)": [[166, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[166, "rpc-protocol"]], "Methods": [[166, "methods"]], "IO Classes": [[162, "io-classes"]], "Class Avogadro::TypeTraits< unsigned char >": [[153, "class-avogadro-typetraits-unsigned-char"]], "Class Avogadro::VTK::vtkGLWidget": [[157, "class-avogadro-vtk-vtkglwidget"]], "Charges / Electrostatics": [[167, "charges-electrostatics"]], "Calculating Atomic Partial Charges with --charge": [[167, "calculating-atomic-partial-charges-with-charge"]], "Generating Electrostatic Potentials with --potential": [[167, "generating-electrostatic-potentials-with-potential"]], "Example Plugin Script - Part 2": [[171, "example-plugin-script-part-2"]], "Providing Input to Run Command": [[171, "providing-input-to-run-command"]], "runCommand() Function": [[171, "runcommand-function"]], "Operation Function": [[171, "operation-function"]], "Retrieving necessary components": [[171, "retrieving-necessary-components"]], "Support for Selection": [[171, "support-for-selection"]], "Sample Input and Output": [[171, "sample-input-and-output"]], "Class Avogadro::Rendering::Scene": [[132, "class-avogadro-rendering-scene"]], "Class Avogadro::Rendering::Shader": [[133, "class-avogadro-rendering-shader"]], "Class Avogadro::Rendering::TextLabel3D": [[138, "class-avogadro-rendering-textlabel3d"]], "Class Avogadro::Rendering::Visitor": [[145, "class-avogadro-rendering-visitor"]], "Class Avogadro::Rendering::POVRayVisitor": [[130, 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\ No newline at end of file