From 5307e0d7ec04f0c9fe8a3dc099473de7bb7b7b43 Mon Sep 17 00:00:00 2001
From: ghutchis <ghutchis@users.noreply.github.com>
Date: Thu, 16 Nov 2023 02:52:38 +0000
Subject: [PATCH] deploy: a7532e963dea29f6245455444b4c36d04bc7da0c

---
 .doctrees/environment.pickle | Bin 6653427 -> 6638143 bytes
 objects.inv                  | Bin 107313 -> 107280 bytes
 searchindex.js               |   2 +-
 3 files changed, 1 insertion(+), 1 deletion(-)

diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
index a7e649fc759571be850fb3b735d8856012d41860..95660f7274f2b28b5ad07a2ff257201e47b4f954 100644
GIT binary patch
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diff --git a/objects.inv b/objects.inv
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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", "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", "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"], "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, 217, 219, 220, 223, 224, 232, 234, 235, 236, 239, 240, 242, 243], "you": [0, 1, 2, 4, 6, 7, 8, 28, 84, 95, 103, 161, 169, 171, 175, 176, 178, 181, 182, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 196, 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96, 100, 104, 106, 109, 110, 111, 112, 113, 114, 162, 167, 168, 169, 170, 171, 172, 175, 176, 211, 235, 236, 240, 241, 242, 243, 244], "appropri": [1, 5, 11, 16, 51, 62, 74, 82, 168, 170, 173, 176, 202, 236, 242], "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, 216, 228, 236, 243, 244], "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, 214, 218, 224, 233, 234, 244], "altern": [1, 169], "similar": [1, 19, 95, 173, 178, 198, 202], "ideal": [1, 14], "give": [1, 4, 7, 8, 20, 23, 39, 48, 118, 171, 178, 211, 244], "some": [1, 4, 23, 28, 62, 64, 82, 85, 95, 115, 136, 161, 166, 167, 171, 173, 175, 176, 181, 183, 186, 198, 241, 243, 244], "simpl": [1, 23, 31, 32, 36, 39, 40, 50, 62, 82, 176, 188, 198, 205, 236], "exampl": [1, 4, 19, 117, 134, 161, 167, 168, 169, 172, 173, 178, 182, 183, 188, 198, 202, 206, 207, 210, 211, 215, 219, 223, 229, 234, 236, 239, 243], "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, 232, 242], "simplest": 1, "wai": [1, 85, 95, 178, 182, 188, 197, 203, 205, 207, 234, 235], "possibl": [1, 5, 21, 22, 49, 84, 171, 178, 204, 236], "molequeu": [1, 2, 82, 159, 166, 173, 236, 239], "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, 214, 239, 243], "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, 216, 217, 218, 219, 222, 223, 224, 225, 227, 229, 234, 236], "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, 234, 236, 239, 242, 244], "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, 224, 225, 229, 230, 231, 234, 235, 236, 242, 243, 244], "rpc": [1, 65, 68, 161, 239], "server": [1, 4, 61, 65, 66, 68, 92, 166, 227], "json": [1, 45, 62, 65, 75, 82, 83, 100, 113, 161, 166, 167, 168, 169, 170, 171, 172, 173, 175, 176, 239, 244], "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, 221, 223, 233, 234, 235, 236, 239, 242, 243], "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, 217, 232, 234, 238, 241], "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, 240, 242, 243], "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, 217, 220, 225, 229, 231, 234, 244], "To": [1, 11, 16, 51, 63, 65, 74, 168, 171, 178, 181, 202, 209, 218, 219, 236], "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, 221, 228, 229, 230, 234, 236, 240, 242, 244], "connect": [1, 26, 61, 66, 68, 84, 95, 127, 166, 171, 178, 227, 228, 243], "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, 214, 215, 234, 239, 242, 244], "follow": [1, 5, 19, 62, 82, 92, 142, 167, 168, 169, 170, 171, 172, 173, 176, 178, 185, 188, 213, 236], "done": [1, 13, 24, 37, 39, 65, 117, 123, 133, 159, 163, 169, 171, 217, 230], "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, 216, 217, 230, 239, 240, 242, 243, 244], "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, 220, 223, 228, 236, 240, 244], "act": [1, 95, 171, 236], "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, 228, 236], "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, 242, 243, 244], "receiv": [1, 61, 82, 178], "respons": [1, 3, 61, 87, 95, 123, 170, 171, 244], "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, 214, 215, 217, 236, 239, 241, 242, 244], "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, 240], "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, 218, 219], "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, 217, 229, 234, 235, 239, 240, 243, 244], "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, 214, 217, 230, 243], "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, 234, 239, 240, 241, 243, 244], "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, 244], "appear": [1, 62, 78, 82, 95, 173, 175, 181, 188, 207], "work": [1, 3, 4, 6, 24, 103, 168, 178, 182, 190, 193, 204, 207, 210, 213, 234, 235, 236, 243, 244], "directori": [1, 29, 30, 78, 156, 161, 236, 240], "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], "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, 227], "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, 229, 232, 234, 240], "successfulli": [1, 51, 61, 62, 65, 66, 75, 82, 84, 236, 243], "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, 227], "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, 217, 240, 244], "t": [2, 5, 7, 8, 20, 37, 42, 44, 68, 129, 142, 147, 178, 183, 185, 193, 197, 207, 217, 240, 241, 244], "except": [2, 5, 167, 169, 178, 244], "assert": [2, 178], "product": [2, 197], "never": [2, 169, 178], "crash": [2, 62, 82, 168, 173, 232, 234, 240, 242, 243, 244], "prefer": [2, 49, 62, 82, 134, 167, 171, 173, 192, 205, 207, 212, 243], "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, 216, 218, 219, 220, 228, 229, 230, 231, 232, 234, 235, 236, 237, 239, 240, 241, 242, 243, 244], "librari": [2, 4, 51, 103, 142, 175, 181, 236, 240, 244], "over": [2, 182, 186, 192, 193, 196, 217, 227, 232, 234, 239, 240], "boost": [2, 236], "depend": [2, 3, 105, 171, 181, 198, 207, 217, 236, 239], "In": [2, 6, 27, 62, 82, 84, 168, 171, 173, 178, 182, 185, 200, 204, 220, 228, 234, 236, 237], "11": [2, 31, 178, 182], "17": [2, 36, 236], "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, 214, 225, 229, 234, 236, 244], "necessari": [2, 5, 7, 96, 178, 211, 217], "offer": [2, 3, 95, 173, 178, 204, 235], "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, 234], "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, 243], "final": [2, 61, 95, 168, 171, 190, 197, 244], "minim": [2, 62, 82, 140, 173, 190], "third": [2, 182, 236], "parti": [2, 178, 236], "think": [2, 167, 235], "carefulli": [2, 75], "befor": [2, 5, 12, 17, 24, 37, 51, 62, 66, 82, 85, 92, 95, 107, 176, 178, 187, 197, 212, 213, 217, 230, 236, 244], "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, 220, 227, 234, 239, 244], "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, 240, 244], "sens": [2, 68], "alwai": [2, 5, 68, 174, 178, 212, 240, 242, 243], "form": [2, 14, 26, 83, 95, 104, 127, 167, 168, 169, 172, 173, 178, 197, 213, 214, 240, 242, 243], "project": [2, 4, 5, 29, 30, 118, 138, 156, 159, 165, 182, 185, 206, 209, 235, 236, 240, 244], "someth": [2, 84, 100, 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, 216, 220, 224, 225, 228, 229, 234, 240], "myclass": 2, "sourc": [2, 3, 5, 84, 133, 159, 161, 165, 183, 204, 235, 237, 239, 243], "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, 229, 243], "myapihead": 2, "our": [2, 3, 6, 115, 116, 120, 121, 124, 126, 127, 128, 129, 136, 137, 138, 167, 178, 183, 190, 235], "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, 214, 215, 216, 217, 218, 219, 221, 222, 224, 225, 226, 229, 231, 232, 234, 235, 239, 240, 242, 244], "differ": [2, 4, 22, 28, 42, 43, 85, 99, 176, 178, 180, 199, 200, 214, 220, 228, 234], "modul": [2, 170, 175, 234, 236], "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, 231], "stl": [2, 7], "do": [2, 5, 12, 17, 84, 95, 122, 125, 130, 134, 144, 145, 171, 172, 178, 183, 190, 200, 202, 220, 236, 239, 244], 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175, 176, 178, 181, 185, 190, 192, 193, 200, 212, 220, 227, 231, 232, 234, 236, 239, 240, 243, 244], "doesn": [2, 193, 197, 217], "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, 214], "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, 214, 229, 234, 235, 240, 242, 243], "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, 217, 219, 228, 234, 236, 241, 242, 243, 244], "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, 214, 216, 217, 218, 229, 239, 244], "symbol": [2, 19, 23, 39, 40, 72, 73, 159, 160, 173, 200, 220, 242], "avoid": [2, 5, 22, 84, 178, 236, 243, 244], "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, 217, 219, 222, 223, 236], "deriv": [2, 15, 20, 21, 25, 38, 48, 85, 100, 104, 126, 158, 178, 228], "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, 215, 216, 217, 218, 219, 220, 224, 228, 229, 234, 236, 239, 244], "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, 214], "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, 236], "id": [2, 26, 27, 28, 33, 49, 61, 65, 68, 85, 90, 91, 95, 115, 119, 131, 135, 136, 166, 236, 240], "show": [2, 28, 65, 78, 89, 181, 185, 187, 190, 191, 202, 207, 219, 227, 228, 234, 243], "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, 232, 234, 235, 236], "look": [2, 5, 49, 118, 171, 175, 183, 202, 211, 234, 236], "better": [2, 4, 204, 212, 217, 234, 235, 244], "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, 216, 217, 218, 219, 220, 224, 225, 228, 229, 230, 234, 235, 236, 237, 239, 240, 242, 243], "afford": 2, "few": [2, 175, 190, 194, 232, 234, 244], "extra": [2, 62, 82, 168, 173, 182], "byte": [2, 51, 105, 141], "like": [3, 15, 24, 37, 61, 65, 78, 162, 166, 169, 171, 172, 190, 211, 212, 234, 235, 236, 240, 241, 242, 243, 244], "mani": [3, 24, 37, 161, 167, 204, 207, 219, 222, 232, 233, 234, 239, 240, 241, 242, 243, 244], "fundament": 3, "commun": [3, 4, 66, 166, 178], "aim": [3, 228], "develop": [3, 4, 204, 228, 232, 234, 235, 239, 240, 242, 243], "contributor": [3, 232, 239, 240, 241, 242, 243, 244], "alik": [3, 179], "hope": 3, "build": [3, 21, 29, 30, 95, 98, 156, 168, 170, 180, 181, 196, 209, 214, 227, 232, 234, 235, 237, 239, 240, 242, 243, 244], "top": [3, 75, 105, 118, 120, 123, 138, 141, 198, 222, 236, 242], "framework": [3, 234, 243, 244], "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, 217, 236], "veri": [3, 4, 22, 31, 36, 161, 183, 202, 240, 242, 243], "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, 239], "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, 216, 222, 235, 238, 239], "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, 227, 228, 234, 235, 236, 239, 240, 242, 243, 244], "its": [3, 8, 14, 26, 39, 49, 51, 72, 73, 81, 95, 126, 161, 170, 171, 178, 197, 205, 224], "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, 214, 217, 219, 220, 229, 231, 234, 236, 239, 244], "come": [3, 193, 198, 214, 219, 235], "would": [3, 75, 126, 134, 190, 202, 204, 232, 234, 235, 236], "particularli": [3, 214, 232, 233, 240, 242, 243], "googl": [3, 240, 242, 243], "summer": [3, 204, 239, 240, 242, 243], "2007": 3, "2008": 3, "2011": 3, "2016": 3, "2018": 3, "2019": [3, 242], "2021": [3, 239, 240, 241], "2022": [3, 204, 242, 243], "kitwar": [3, 236], "inc": 3, "univers": [3, 204, 214, 217], "pittsburgh": [3, 204], "u": [3, 4, 7, 8, 20, 104, 126, 185, 190, 235, 239, 240, 242, 243], "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, 217, 220, 228, 234, 236, 239, 244], "pettt": 3, "program": [3, 65, 66, 67, 68, 134, 159, 163, 166, 167, 168, 173, 182, 188, 208, 232, 242], "research": [3, 190, 235], "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, 217, 220, 236], "infrastructur": 3, "blue": [3, 18, 23, 140, 142, 159, 160, 165, 197, 198, 216, 219, 229, 234], "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, 228, 233, 234, 242, 244], "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, 227, 234], "structur": [3, 21, 22, 23, 24, 26, 28, 37, 75, 170, 171, 183, 189, 190, 194, 196, 198, 200, 206, 211, 214, 217, 220, 234, 239, 240, 242], "databas": [3, 4, 23, 174, 189, 196, 208, 227], "cmake": [3, 236, 244], "eigen": [3, 5, 28, 37, 107, 118, 134, 236], "softwar": [3, 207, 228], "babel": [3, 162, 169, 202, 234, 239, 242, 243], "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, 214, 225, 239], "who": 4, "want": [4, 7, 168, 185, 189, 190, 197, 200, 202, 212, 213, 220, 222, 228, 229, 235], "back": [4, 7, 83, 159, 160, 205, 211, 239, 240, 242], "great": [4, 235, 236], "place": [4, 5, 39, 49, 72, 73, 171, 173, 178, 183, 198, 206, 207, 211, 217, 222, 224, 235, 236], "start": [4, 5, 24, 26, 92, 116, 120, 180, 181, 182, 189, 190, 205, 215, 217, 218, 221, 226, 231, 235, 240, 244], "fellow": 4, "forum": [4, 6], "question": [4, 235], "level": [4, 62, 75, 82, 173, 236], "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, 217, 227, 228, 230, 232, 236], "find": [4, 14, 22, 29, 30, 41, 51, 78, 84, 95, 99, 156, 170, 171, 180, 202, 215, 230, 234, 235, 243], "experi": 4, "valuabl": 4, "bug": [4, 6, 193, 235, 238], "pleas": [4, 6, 235, 239, 240, 242, 243], "take": [4, 22, 28, 49, 62, 69, 72, 73, 75, 82, 87, 104, 122, 123, 137, 171, 181, 194, 198, 207, 211, 217, 222, 224, 230], "moment": [4, 190, 230], "tracker": [4, 235], "issu": [4, 6, 235, 239, 244], "code": [4, 6, 24, 37, 62, 82, 84, 88, 161, 167, 169, 170, 171, 173, 183, 190, 191, 193, 207, 230, 231, 234, 235, 237, 239, 240, 242, 243, 244], "while": [4, 5, 26, 62, 82, 84, 95, 100, 168, 169, 173, 182, 187, 213, 217, 227, 243], "move": [4, 28, 104, 138, 142, 178, 185, 193, 196, 202, 217, 222, 234, 244], "around": [4, 5, 15, 22, 31, 36, 63, 65, 69, 185, 187, 190, 196, 198, 202, 213, 222, 234], "fit": [4, 5, 28, 51, 104, 123, 157, 178], "particular": [4, 23, 51, 62, 75, 82, 166, 167, 169, 173, 178, 189, 204], "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, 217, 222, 234], "discuss": [4, 6, 168, 207, 235, 239, 240, 242, 243], "idea": [4, 235], "plan": 4, "direct": [4, 18, 41, 62, 82, 115, 118, 119, 120, 121, 124, 128, 136, 142, 159, 165, 173, 178, 193, 218, 236, 242], "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, 228, 231, 234, 235, 236, 239, 244], "both": [4, 15, 26, 51, 63, 64, 161, 167, 169, 172, 173, 175, 176, 187, 235], "python": [4, 92, 99, 161, 168, 171, 174, 175, 235, 236, 238, 240, 242, 243, 244], "script": [4, 63, 64, 75, 83, 92, 99, 100, 162, 172, 235, 239, 240, 241, 243, 244], "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, 235], "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, 242, 243, 244], "edit": [4, 14, 64, 95, 161, 180, 188, 197, 198, 200, 202, 207, 209, 210, 211, 220, 222, 231, 232, 234, 236, 242, 243, 244], "tutori": [4, 180, 181, 198, 207, 234, 235], "site": [4, 234, 235], "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, 223, 227, 229, 232, 234, 243, 244], "lesson": [4, 185], "activ": [4, 24, 70, 75, 86, 87, 88, 89, 96, 100, 103, 104, 234, 236], "teacher": 4, "send": [4, 61, 66, 92, 161, 166, 173, 239], "fragment": [4, 133, 134, 159, 165, 180, 192, 195, 203, 205, 222, 225, 234, 239, 244], "report": [4, 6, 62, 82, 173, 183, 235, 240, 241, 242, 243], "encount": [4, 6, 48, 51, 104], "about": [4, 19, 23, 39, 62, 82, 118, 173, 197, 207, 211, 213, 224, 235, 242, 243], "improv": [4, 6, 232, 234, 238, 241], "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, 235, 243], "donat": 4, "pai": [4, 204], "host": [4, 242, 243, 244], "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, 222, 230, 236, 240, 243, 244], "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, 234, 243, 244], "larg": [5, 7, 51, 181, 185, 186, 189, 190, 202, 234, 236], "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, 228, 230, 234, 239, 240, 241, 242, 243, 244], "enforc": [5, 178], "clang": [5, 243], "tool": [5, 25, 38, 75, 100, 101, 104, 159, 164, 180, 182, 185, 189, 190, 196, 198, 200, 202, 203, 204, 213, 232, 235, 239, 241, 242, 244], "space": [5, 19, 21, 22, 25, 27, 28, 38, 39, 51, 95, 146, 159, 160, 169, 173, 181, 183, 185, 186, 187, 188, 211, 242, 244], "tab": [5, 211, 240, 243], "keep": [5, 26, 51, 65, 67, 95, 103, 105, 213, 236], "less": [5, 12, 17, 23, 28, 95, 207, 229, 234], "than": [5, 7, 12, 17, 23, 26, 28, 51, 62, 82, 95, 166, 178, 186, 234, 240], "80": 5, "charact": [5, 19, 48, 62, 82, 168, 173], "wide": [5, 204, 207, 234], "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, 236], "separ": [5, 142, 168, 173, 178, 228, 233], "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, 220, 227, 231, 234, 236, 239, 244], "nmbr": 5, "singl": [5, 17, 28, 51, 62, 64, 66, 70, 82, 84, 95, 116, 142, 173, 190, 191, 197, 203, 225, 243], "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, 217], "unus": [5, 15, 24, 37], "ones": 5, "incorrect": [5, 240, 243, 244], "f": [5, 24, 37, 70, 87, 107, 121, 134, 136, 138, 157, 159, 160, 169, 178, 214, 240], "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, 242], "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, 220, 224, 225, 243], "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, 225, 234, 240, 244], "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, 220, 222, 229, 231, 239], "curli": 5, "blah": [5, 62, 82, 176], "explod": 5, "5": [5, 14, 39, 41, 62, 82, 95, 159, 160, 176, 185, 221, 236, 243, 244], "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, 216, 217, 241], "between": [5, 14, 22, 23, 26, 28, 41, 42, 43, 84, 85, 95, 166, 171, 172, 181, 182, 198, 207, 213, 217, 223, 244], "x": [5, 19, 21, 22, 27, 28, 123, 169, 172, 173, 182, 198, 205, 207, 211, 216, 218, 234, 236, 244], "mystr": 5, "y": [5, 19, 22, 28, 118, 123, 169, 173, 198, 205, 207, 211, 216, 218, 236], "whoah": 5, "surround": [5, 229], "binari": [5, 236, 243], "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, 243], "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, 228, 234, 239], "size": [5, 7, 18, 20, 26, 27, 43, 51, 84, 115, 117, 120, 134, 136, 142, 159, 160, 165, 181, 182, 198, 211, 239, 244], "left": [5, 51, 62, 82, 105, 118, 137, 141, 142, 173, 200, 202, 203, 205, 211, 216, 217, 219, 220, 225, 236], "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, 214, 236], "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, 231, 234, 241, 243], "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, 242, 243], "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, 222, 224, 230], "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, 217, 218, 220, 223, 224, 225, 228, 234, 235, 236, 243], "complex": [5, 126, 234, 244], "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, 214, 222], "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, 219, 232, 236, 244], "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, 214, 220, 234, 240, 243], "cover": [5, 168, 204, 227], "b": [5, 19, 21, 26, 28, 41, 47, 53, 59, 85, 91, 95, 105, 140, 159, 160, 169, 173, 178, 191, 242, 244], "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, 239], "express": [5, 62, 82, 173, 178], "intent": 5, "clearer": 5, "label": [5, 12, 19, 28, 62, 82, 95, 107, 138, 159, 160, 164, 168, 170, 173, 176, 178, 199, 213, 234, 239, 240, 242, 244], "column": [5, 21, 41, 67, 86, 98], "everi": [5, 26, 28, 178, 227], "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, 236], "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, 219, 241], "omiss": 5, "anoth": [5, 39, 51, 169, 183, 188, 198, 200, 203, 220, 234], "immedi": [5, 175], "myenum": 5, "drawlin": [5, 116, 159, 165], "vertex": [5, 26, 27, 84, 116, 127, 128, 133, 134, 159, 160, 165, 223], "drawdot": 5, "fall": [5, 239, 240, 242], "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, 217, 220, 230, 234, 244], "drawdefault": 5, "shorter": 5, "insert": [5, 7, 28, 62, 82, 159, 160, 168, 176, 180, 181, 185, 189, 190, 191, 192, 195, 209, 222, 234, 239, 240, 242, 244], "comma": [5, 167, 169], "broken": 5, "begin": [5, 7, 43, 84, 95, 105, 130, 141, 144, 159, 160, 165, 200, 203, 219, 220, 229, 231], "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, 222, 234], "currentposit": 5, "offset": [5, 84, 134, 159, 164], "reimplement": [5, 64, 104], "put": [5, 234, 244], "discourag": 5, "prefix": [5, 12, 17, 62, 78, 82, 172, 175, 176, 236], "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, 225, 239], "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, 217, 220, 228, 229, 234, 235, 239, 242, 243, 244], "As": [5, 6, 166, 168, 189, 198, 209, 216, 223, 227, 236, 239, 242], "feel": [5, 235], "free": [5, 51, 104, 168, 173, 178, 204, 235, 236], "bad": 5, "local": [6, 62, 74, 82, 84, 168, 173, 175, 176, 235, 239, 242, 244], "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, 234, 235, 243], "weblat": [6, 239, 240, 241, 242, 243, 244], "autom": [6, 49, 175, 234, 242, 243], "task": [6, 214, 234], "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, 217, 218, 219, 222, 223, 224, 225, 228, 230, 231, 234, 239, 243, 244], "time": [6, 51, 62, 82, 92, 95, 104, 117, 126, 161, 178, 181, 186, 190, 244], "freez": [6, 28], "least": [6, 75, 95, 212, 223, 229, 234, 243], "week": 6, "advanc": [6, 62, 82, 173, 235, 236], "releas": [6, 51, 117, 134, 142, 159, 165, 175, 204, 232, 236, 237, 238], "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, 239, 242, 244], "semant": 7, "effect": [7, 118, 178], "share": [7, 12, 17, 26, 36, 175, 178, 179, 234, 236], "without": [7, 26, 49, 51, 65, 68, 161, 178, 202, 204, 207, 208, 232, 236, 240], "expos": 7, "access": [7, 18, 51, 64, 66, 67, 83, 103, 117, 134, 142, 169, 178, 193, 198, 208, 243], "amount": [7, 185, 207], "non": [7, 8, 23, 28, 62, 82, 95, 126, 169, 171, 173, 178, 239, 240, 243, 244], "trigger": [7, 104, 171], "detach": [7, 134, 159, 160, 209, 242], "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, 221, 223, 232, 234, 236, 237, 238, 239, 244], "perform": [7, 13, 15, 21, 42, 51, 63, 84, 95, 104, 134, 168, 170, 171, 178, 182, 188, 202, 207, 212, 234, 236, 238], "deep": [7, 229, 236], "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, 235], "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, 214], "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], "inputiter": [7, 44], "last": [7, 22, 44, 62, 68, 82, 92, 206, 240], "note": [7, 24, 28, 62, 82, 118, 128, 134, 142, 166, 169, 173, 175, 176, 183, 185, 186, 187, 190, 198, 202, 204, 236, 238], "detachwithcopi": [7, 159, 160], "explicitli": [7, 166], "implicitli": 7, "ensur": [7, 21, 28, 62, 66, 82, 85, 95, 123, 132, 173, 207, 236, 239, 244], "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, 234, 242, 243], "val": 7, "push_back": [7, 159, 160], "v": [7, 39, 41, 42, 43, 127, 128, 134, 176, 178, 193, 236, 244], "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, 244], "delet": [7, 49, 51, 69, 95, 104, 124, 126, 133, 157, 168, 182, 200, 205, 211, 220, 240, 242, 244], "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, 236, 244], "pop": [7, 170, 188, 194, 196, 197, 207, 208, 210, 211, 229], "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, 244], "figur": [8, 73, 213], "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, 230, 236], "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, 232, 234], "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, 229], "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, 216, 217, 218, 219, 220, 222, 223, 224, 225, 226, 227, 229, 231, 232, 234, 239, 240, 242, 243, 244], "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, 239], "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, 222, 234, 235], "moleculetyp": [12, 17, 90, 91, 159, 160, 164], "compil": [12, 133, 134, 159, 165, 236], "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, 234, 243], "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], "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, 239, 240, 244], "setformalcharg": [12, 28, 95, 159, 160, 164], "sign": [12, 28, 95, 134, 236, 242], "charg": [12, 28, 62, 82, 95, 173, 174, 175, 207, 214, 229, 234, 240, 242, 243, 244], "formal": [12, 28, 95, 242, 244], "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, 229, 234, 239, 240, 242, 243, 244], "setlay": [12, 28, 95, 159, 160, 164], "layer": [12, 28, 85, 95, 159, 160, 164, 240, 241, 242, 243, 244], "invalid": [12, 17, 28, 39, 48, 68, 85, 90, 91, 95, 131, 159, 165, 240], "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, 239], "increment": [12, 17], "self": [12, 17, 243], "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, 217, 219, 220, 224, 239, 243, 244], "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, 216, 218, 219, 220, 221, 222, 223, 227, 229, 230, 231, 239, 240, 241, 242, 243, 244], "setforcevector": [12, 28, 95, 159, 160, 164], "forc": [12, 28, 85, 95, 139, 161, 174, 175, 190, 199, 209, 213, 214, 215, 231, 236, 244], "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, 217, 243, 244], "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, 236, 239, 243], "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], "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, 240], "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, 243], "been": [13, 28, 49, 51, 66, 68, 75, 95, 96, 132, 134, 171, 178, 185, 188, 197, 198, 200, 207, 208, 211, 214, 217, 220, 223, 229, 230, 231, 234, 236], "previous": [13, 207, 208, 211, 223], "cach": [13, 51, 62, 66, 82, 92, 175, 243, 244], "There": [13, 62, 81, 82, 173, 191, 192, 193, 203, 211, 225, 235, 236], "correspond": [13, 15, 24, 28, 61, 62, 82, 95, 173, 175, 176, 178, 182, 217], "reset": [13, 48, 51, 62, 82, 90, 91, 92, 96, 104, 118, 123, 157, 159, 160, 163, 164, 185, 209, 218, 222, 223, 224, 239, 240], "typer": 13, "state": [13, 48, 51, 61, 62, 65, 68, 82, 90, 91, 95, 96, 125, 158, 176, 178, 240], "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, 220, 224, 227, 228, 239, 241, 242, 243, 244], "setup": [13, 61, 169, 209, 242], "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, 219, 223, 228, 229, 244], "m_molecul": [13, 15, 95, 159, 160, 164], "popul": [13, 15, 21, 25, 51, 95], "spglib": [14, 39, 95, 183, 239], "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, 234, 240, 244], "unit": [14, 19, 21, 23, 28, 39, 41, 62, 82, 95, 173, 176, 180, 181, 184, 187, 188, 190, 193, 209, 211, 240, 244], "cell": [14, 19, 21, 28, 39, 41, 95, 173, 180, 181, 184, 185, 188, 190, 193, 209, 211, 240, 244], "exist": [14, 22, 26, 28, 43, 51, 65, 67, 85, 95, 102, 126, 134, 168, 172, 173, 217, 232, 240], "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, 234, 239, 244], "cartesian": [14, 19, 21, 24, 37, 39, 41, 95, 169, 173, 182, 183, 186, 187, 198, 209], "toler": [14, 28, 39, 95, 183, 186, 243], "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, 232, 240, 243], "conventionalizecel": [14, 95, 159, 160, 164], "refin": [14, 214], "convention": [14, 95], "symmetr": [14, 95, 159, 160, 187, 234], "basi": [15, 24, 25, 28, 37, 38, 62, 82, 107, 108, 173, 178, 207, 244], "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, 214], "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, 223, 228, 229, 231, 234, 243], "electrontyp": [15, 24, 25, 37, 159, 160], "electron": [15, 23, 24, 25, 28, 38, 207, 228, 229, 243], "pair": [15, 24, 25, 26, 27, 28, 34, 37, 62, 82, 85, 95, 116, 159, 160, 173, 175, 176, 207, 228, 234, 243], "alpha": [15, 24, 25, 41, 140, 142, 159, 160, 165, 169, 239, 243], "beta": [15, 24, 25, 41, 159, 160, 169, 232], "cannot": [15, 21, 29, 30, 49, 51, 68, 156, 178, 234], "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, 235, 236, 239], "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, 215, 217, 226, 228, 232, 234, 235, 243, 244], "orbit": [15, 24, 25, 37, 38, 107, 159, 160, 161, 180, 198, 209, 226, 234, 240], "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, 244], "lumo": [15, 159, 160], "m_electron": [15, 159, 160], "total": [15, 28, 61, 244], "close": [15, 48, 51, 64, 70, 159, 162, 178, 209, 213, 229, 230, 240, 242, 243], "shell": [15, 24, 37, 107, 159, 162], "doubli": 15, "occupi": [15, 51], "hold": [15, 84, 107, 171, 192, 196, 202, 203, 217], "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, 214, 217, 220, 221, 222, 223, 225, 228, 241, 242, 243, 244], "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, 228, 239, 240, 241, 242, 244], "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, 214, 228, 230, 231, 243, 244], "necessarili": 15, "m_name": [15, 22, 159, 160], "usual": [15, 171, 236], "standard": [15, 62, 70, 82, 90, 91, 92, 95, 117, 134, 158, 166, 167, 168, 169, 171, 172, 173, 178, 198, 208, 240, 244], "m_theorynam": [15, 159, 160], "theori": [15, 62, 82, 173, 178, 199, 209, 244], "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, 214, 220, 236], "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, 223, 225], "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, 243], "rang": [18, 21, 62, 82, 124, 126, 128, 134, 140, 142, 167, 169, 173, 176, 207, 234, 243], "intens": [18, 28, 243], "red": [18, 140, 142, 159, 160, 165, 198, 216, 229, 234], "green": [18, 140, 142, 159, 160, 165, 198, 216], "memori": [18, 24, 51, 95, 134, 242], "3": [18, 27, 62, 82, 84, 127, 128, 134, 140, 142, 159, 160, 167, 169, 176, 182, 186, 190, 200, 209, 212, 213, 221, 236, 239], "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, 240, 243], "directli": [18, 49, 67, 167, 178, 189, 191, 195, 228], "opengl": [18, 123, 132, 161, 236, 242, 243, 244], "conveni": [18, 28, 43, 48, 49, 51, 66, 67, 85, 161, 205, 210, 244], "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, 229], "emphasi": 18, "effici": [18, 210, 240], "layout": [18, 65, 87], "black": [18, 132, 200, 203, 220, 224, 225], "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, 236, 244], "align": [19, 21, 132, 140, 173, 180, 181, 182, 185, 190, 191, 209, 221, 244], "see": [19, 28, 51, 62, 64, 78, 82, 85, 95, 105, 134, 142, 161, 168, 172, 173, 183, 186, 187, 190, 191, 207, 228], "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, 223, 243, 244], "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, 214, 217, 222, 235, 242], "z": [19, 22, 28, 169, 173, 181, 185, 190, 191, 198, 205, 207, 211, 216, 218, 239], "6": [19, 21, 27, 62, 74, 82, 84, 123, 158, 159, 160, 167, 169, 171, 173, 190, 213, 221, 236, 244], "carbon": [19, 23, 28, 74, 170, 171, 173, 175, 180, 185, 201, 205, 219, 220, 224], "l": [19, 119, 178, 236], "c1": [19, 244], "gamess": [19, 107, 173, 207, 243, 244], "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, 230, 232], "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, 219, 220, 224, 229, 230, 234, 236], "liter": [19, 62, 82, 173], "optim": [19, 28, 62, 82, 169, 173, 176, 180, 182, 190, 200, 209, 214, 220, 234, 242, 243, 244], "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, 236, 240], "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, 244], "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, 240], "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], 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202], "wrapatomstounitcel": [21, 159, 160], "adjust": [21, 41, 81, 95, 159, 164, 187, 197, 198, 200, 205, 207, 211, 213, 217, 218, 220, 221, 222, 230, 231, 239, 244], "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, 216, 219, 222, 224, 234, 239, 244], "axi": [21, 28, 118, 120, 132, 181, 182, 185, 190, 211, 216], "xy": [21, 37, 159, 160, 181, 185, 190], "plane": [21, 28, 118, 137, 181, 185, 190, 211, 214, 219], "trig": 21, "sinc": [21, 51, 167, 169, 171, 175, 176, 183, 186, 189, 193, 227, 234], "fragil": 21, "neg": [21, 81, 234], "angl": [21, 41, 118, 200, 207, 211, 213, 220, 221, 223, 242, 243, 244], "found": [21, 28, 39, 43, 49, 62, 67, 78, 79, 80, 82, 84, 85, 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"class-avogadro-core-arrayset-placeholder"]], "Class Avogadro::Core::ArraySet": [[8, "class-avogadro-core-arrayset"]], "Class Avogadro::Core::Bond": [[16, "class-avogadro-core-bond"]], "Contributing Code": [[0, "contributing-code"], [0, null]], "Class Avogadro::Core::Elements": [[23, "class-avogadro-core-elements"]], "Release Notes v1.97.0": [[243, "release-notes-v1-97-0"]], "Highlights (tldr)": [[243, "highlights-tldr"], [244, "highlights-tldr"]], "\u2728 Features": [[243, "features"], [242, "features"], [244, "features"], [241, "features"], [240, "features"]], "\ud83d\udc1b Bug Fixes": [[243, "bug-fixes"], [242, "bug-fixes"], [244, "bug-fixes"], [241, "bug-fixes"], [240, "bug-fixes"], [239, "bug-fixes"]], "\ud83d\ude80 Performance Improvements": [[243, "performance-improvements"], [244, "performance-improvements"]], "\ud83e\uddf0 Maintenance": [[243, "maintenance"], [242, "maintenance"], [244, "maintenance"], [241, "maintenance"], [240, "maintenance"], [239, "maintenance"]], "\ud83d\udcda Translations": [[243, "translations"], [242, "translations"], [244, "translations"], [241, "translations"], [240, "translations"]], "Release Notes v1.96.0": [[242, "release-notes-v1-96-0"]], "Changes": [[242, "changes"], [240, "changes"]], "\ud83d\ude80 Performance Fixes": [[242, "performance-fixes"]], "Release Notes v1.98.0": [[244, "release-notes-v1-98-0"]], "Release Notes v1.95.1": [[241, "release-notes-v1-95-1"]], "Release Notes v1.95.0": [[240, "release-notes-v1-95-0"]], "Class Avogadro::QtGui::ExtensionPlugin": [[75, "class-avogadro-qtgui-extensionplugin"]], "Class Avogadro::QtGui::HydrogenTools": [[81, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtGui::PersistentBond": [[91, "class-avogadro-qtgui-persistentbond"]], "Class Avogadro::QtGui::ElementItem": [[73, "class-avogadro-qtgui-elementitem"]], "Class Avogadro::QtGui::MeshGenerator": [[84, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::GenericHighlighter": [[79, "class-avogadro-qtgui-generichighlighter"]], "Class Avogadro::QtGui::PersistentAtom": [[90, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QtGui::InterfaceScript": [[82, "class-avogadro-qtgui-interfacescript"]], "Script Entry Points": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md14"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md0"], [168, "script-entry-points"], [173, "script-entry-points"]], "Specifying parameters with <tt>\u2013print-options</tt>": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md15"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md1"]], "Fixed Mutually-Exclusive Parameter Lists": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md16"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md2"]], "Short Free-Form Text Parameters": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md17"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md3"], [176, "short-free-form-text-parameters"]], "Existing files": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md18"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md4"], [176, "existing-files"]], "Clamped Integer Values": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md19"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md5"]], "Boolean Parameters": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md20"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md6"], [176, "boolean-parameters"]], "Special Parameters": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md21"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md7"], [173, "special-parameters"]], "Syntax Highlighting": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md22"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md8"], [173, "syntax-highlighting"]], "Requesting Full Structure of Current Molecule": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md23"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md9"], [173, "requesting-full-structure-of-current-molecule"]], "Handling User Selections: <tt>\u2013generate-input</tt>": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md24"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md10"]], "Automatic Generation of Geometry": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md25"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md11"], [173, "automatic-generation-of-geometry"]], "Error Handling": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md26"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md12"], [173, "error-handling"]], "Debugging": [[82, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md27"], [62, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md13"], [168, "debugging"], [173, "debugging"]], "Class Avogadro::QtGui::ElementTranslator": [[74, "class-avogadro-qtgui-elementtranslator"]], "Class Avogadro::QtGui::InterfaceWidget": [[83, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::ElementDetail": [[72, "class-avogadro-qtgui-elementdetail"]], "Class Avogadro::QtGui::RWBond": [[94, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::Molecule": [[85, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::PeriodicTableView": [[89, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::MoleculeModel": [[86, "class-avogadro-qtgui-moleculemodel"]], "Class Avogadro::QtGui::RWAtom": [[93, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::QtGui::FileBrowseWidget": [[77, "class-avogadro-qtgui-filebrowsewidget"]], "Class Avogadro::QtGui::PeriodicTableScene": [[88, "class-avogadro-qtgui-periodictablescene"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[80, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QtGui::MultiViewWidget": [[87, "class-avogadro-qtgui-multiviewwidget"]], "Class Avogadro::QtGui::PythonScript": [[92, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::RWMolecule": [[95, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::ExtensionPluginFactory": [[76, "class-avogadro-qtgui-extensionpluginfactory"]], "Class Avogadro::QtGui::FileFormatDialog": [[78, "class-avogadro-qtgui-fileformatdialog"]], "Class Avogadro::Io::MdlFormat": [[55, "class-avogadro-io-mdlformat"]], "Class Avogadro::MoleQueue::MoleQueueDialog": [[65, "class-avogadro-molequeue-molequeuedialog"]], "Class Avogadro::MoleQueue::BatchJob": [[61, "class-avogadro-molequeue-batchjob"]], "Class Avogadro::QtGui::ContainerWidget": [[70, "class-avogadro-qtgui-containerwidget"]], "Class Avogadro::Io::FileFormat": [[48, "class-avogadro-io-fileformat"]], "Class Avogadro::Io::TrrFormat": [[59, "class-avogadro-io-trrformat"]], "Class Avogadro::Io::OutcarFormat": [[56, "class-avogadro-io-outcarformat"]], "Class Avogadro::Io::LammpsDataFormat": [[52, "class-avogadro-io-lammpsdataformat"]], "Class Avogadro::MoleQueue::MoleQueueQueueListModel": [[67, "class-avogadro-molequeue-molequeuequeuelistmodel"]], "Class Avogadro::MoleQueue::InputGeneratorWidget": [[64, "class-avogadro-molequeue-inputgeneratorwidget"]], "Class Avogadro::Io::XyzFormat": [[60, "class-avogadro-io-xyzformat"]], "Class Avogadro::Io::GromacsFormat": [[50, "class-avogadro-io-gromacsformat"]], "Class Avogadro::Io::PdbFormat": [[57, "class-avogadro-io-pdbformat"]], "Class Avogadro::Io::LammpsTrajectoryFormat": [[53, "class-avogadro-io-lammpstrajectoryformat"]], "Class Avogadro::QtGui::CustomElementDialog": [[71, "class-avogadro-qtgui-customelementdialog"]], "Class Avogadro::MoleQueue::InputGenerator": [[62, "class-avogadro-molequeue-inputgenerator"]], "Class Avogadro::QtGui::BackgroundFileFormat": [[69, "class-avogadro-qtgui-backgroundfileformat"]], "Class Avogadro::MoleQueue::InputGeneratorDialog": [[63, "class-avogadro-molequeue-inputgeneratordialog"]], "Class Avogadro::Io::PoscarFormat": [[58, "class-avogadro-io-poscarformat"]], "Class Avogadro::Io::Hdf5DataFormat": [[51, "class-avogadro-io-hdf5dataformat"]], "Class Avogadro::Io::MMTFFormat": [[54, "class-avogadro-io-mmtfformat"]], "Class Avogadro::MoleQueue::MoleQueueManager": [[66, "class-avogadro-molequeue-molequeuemanager"]], "Class Avogadro::MoleQueue::MoleQueueWidget": [[68, "class-avogadro-molequeue-molequeuewidget"]], "Class Avogadro::Io::FileFormatManager": [[49, "class-avogadro-io-fileformatmanager"]], "Class Avogadro::Core::Mesh": [[27, "class-avogadro-core-mesh"]], "Class Avogadro::Core::MoleculeDeserializer": [[29, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Core::Graph": [[26, "class-avogadro-core-graph"]], "Class Avogadro::Core::Mutex": [[31, "class-avogadro-core-mutex"]], "Class Avogadro::Core::SlaterSet": [[37, "class-avogadro-core-slaterset"]], "Class Avogadro::Core::GaussianSet": [[24, "class-avogadro-core-gaussianset"]], "Class Avogadro::Core::SlaterSetTools": [[38, "class-avogadro-core-slatersettools"]], "Class Avogadro::Core::ResidueData": [[34, "class-avogadro-core-residuedata"]], "Class Avogadro::Io::DcdFormat": [[47, "class-avogadro-io-dcdformat"]], "Class Avogadro::Io::CjsonFormat": [[45, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Core::RingPerceiver": [[35, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::UnitCell": [[41, "class-avogadro-core-unitcell"]], "Class Avogadro::Core::SpaceGroups": [[39, "class-avogadro-core-spacegroups"]], "Class Avogadro::Core::Residue": [[33, "class-avogadro-core-residue"]], "Class Avogadro::Core::MoleculeSerializer": [[30, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Core::GaussianSetTools": [[25, "class-avogadro-core-gaussiansettools"]], "Class Avogadro::Core::Variant": [[42, "class-avogadro-core-variant"]], "Class Avogadro::Io::CmlFormat": [[46, "class-avogadro-io-cmlformat"]], "Class Avogadro::Core::SharedMutex": [[36, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[44, "class-avogadro-core-internal-arrayrefcontainer"]], "Class Avogadro::Core::NameAtomTyper": [[32, "class-avogadro-core-nameatomtyper"]], "Class Avogadro::Core::VariantMap": [[43, "class-avogadro-core-variantmap"]], "Class Avogadro::Core::Molecule": [[28, "class-avogadro-core-molecule"]], "Class Avogadro::Core::SymbolAtomTyper": [[40, "class-avogadro-core-symbolatomtyper"]], "Naming a Molecule": [[227, "naming-a-molecule"]], "Auto-Rotate Tool": [[218, "auto-rotate-tool"]], "Viewing Electrostatic Potential Maps": [[229, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[229, "changing-surface-settings"]], "Tools": [[221, "tools"], [221, null]], "Install": [[235, "install"], [237, "install"]], "Features": [[235, "features"], [239, "features"]], "Resources": [[235, "resources"]], "Connecting with the Avogadro community": [[235, "connecting-with-the-avogadro-community"]], "Navigate Tool": [[224, "navigate-tool"]], "Viewing Vibrations": [[231, "viewing-vibrations"]], "Align Tool": [[216, "align-tool"]], "Measure Tool": [[223, "measure-tool"]], "Selection Tool": [[225, "selection-tool"]], "Viewing Molecular Orbitals": [[230, "viewing-molecular-orbitals"]], "Configure": [[230, "configure"]], "Draw Tool": [[220, "draw-tool"]], "1. Creating a Molecule": [[220, "creating-a-molecule"]], "2.": [[220, "id1"]], "3.": [[220, "id2"]], "4.": [[220, "id3"]], "5.": [[220, "id4"]], "6.": [[220, "id5"]], "7.": [[220, "id6"]], "8.": [[220, "id7"]], "9.": [[220, "id8"]], "Auto-Optimize Tool": [[217, "auto-optimize-tool"]], "Force Fields & Algorithms": [[217, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[217, "fixing-ignoring-selections"]], "Version History": [[238, "version-history"], [238, null]], "What\u2019s New in Avogadro 2": [[232, "whats-new-in-avogadro-2"]], "Building Source Code": [[236, "building-source-code"]], "Cloning Repositories": [[236, "cloning-repositories"]], "Updating": [[236, "updating"]], "Prerequisites": [[236, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[236, "debian-based-distribution-or-ubuntu"]], "Building": [[236, "building"]], "Finding Qt, Windows Generators": [[236, "finding-qt-windows-generators"]], "Normal Development": [[236, "normal-development"]], "Build Tree Layout": [[236, "build-tree-layout"]], "Running Executables": [[236, "running-executables"]], "Building Packages": [[236, "building-packages"]], "Manipulate Tool": [[222, "manipulate-tool"]], "Interface Changes": [[233, "interface-changes"]], "Bond-Centric Manipulate Tool": [[219, "bond-centric-manipulate-tool"]], "Starting with the basics:": [[219, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[219, "adjusting-bonds-and-torsion-angles"]], "Tutorials": [[226, "tutorials"], [226, null]], "Using QTAIM (Atoms in Molecules) Analysis": [[228, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[228, "start-with-a-wfn-file"]], "Release Notes v1.94.0": [[239, "release-notes-v1-94-0"]], "\ud83d\udc0d Python Improvements": [[239, "python-improvements"]], "Major New Features": [[234, "major-new-features"]], "Speed and Stability": [[234, "speed-and-stability"]], "Rendering": [[234, "rendering"]], "New real-time shadows and depth effects": [[234, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose contact\u201d rendering": [[234, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[234, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon / ribbon styles for proteins": [[234, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[234, "layers"]], "Symmetry Properties": [[234, "symmetry-properties"]], "Template Tool": [[234, "template-tool"]], "Solvent Accessible and Solvent Excluded Surfaces": [[234, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible Electrostatics Models": [[234, "flexible-electrostatics-models"]], "New Analysis Tools": [[234, "new-analysis-tools"]], "Python Commands / Plugins": [[234, "python-commands-plugins"]], "Python Scripting and Jupyter Integration": [[234, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[234, "new-and-updated-interfaces-to-external-programs"]], "Building Molecules": [[195, "building-molecules"], [195, null]], "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"]], "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"]], "Insert Molecular Fragments": [[196, "insert-molecular-fragments"]], "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"]], "QTAIM (Quantum Theory of Atoms in Molecules)": [[198, "qtaim-quantum-theory-of-atoms-in-molecules"], [207, "qtaim-quantum-theory-of-atoms-in-molecules"]], "Ribbon": [[198, "ribbon"]], "Ring": [[198, "ring"]], "Stick": [[198, "stick"]], "Surfaces": [[198, "surfaces"]], "Van der Waals Spheres": [[198, "van-der-waals-spheres"]], "Wireframe": [[198, "wireframe"]], "Optimizing Geometry": [[215, "optimizing-geometry"]], "Optimization": [[215, null]], "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"]], "Drawing Molecules": [[200, "drawing-molecules"]], "Creating Carbon Dioxide": [[200, "creating-carbon-dioxide"]], "Getting Started": [[201, "getting-started"], [201, 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"]], "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"]], "Spectra\u2026": [[207, "spectra"]], "Create Surfaces\u2026": [[207, "create-surfaces"]], "Making Selections": [[203, "making-selections"]], "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"]], "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"]], "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"]], "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]], "Importing Molecules by Name": [[194, "importing-molecules-by-name"]], "Introduction to Molecular Mechanics": [[214, "introduction-to-molecular-mechanics"]], "UFF": [[214, "uff"]], "MMFF94(s)": [[214, "mmff94-s"]], "GAFF": [[214, "gaff"]], "Display Types": [[199, "display-types"], [199, null]], "Geometry Constraints": [[213, "geometry-constraints"]], "Example": [[213, "example"]], "Optimizations": [[213, "optimizations"]], "Example cont.": [[213, "example-cont"]], "Building with SMILES": [[192, "building-with-smiles"]], "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"]], "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"]], "Building a Polymer Unit Cell": [[182, "building-a-polymer-unit-cell"]], "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"]], "Table of contents": [[180, "table-of-contents"]], "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"]], "Reducing Crystals to a Primitive Unit Cell": [[186, "reducing-crystals-to-a-primitive-unit-cell"]], "Perceiving Crystall Symmetry": [[183, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[183, "open-a-crystal-file"]], "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"]], "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 Materials": [[184, "building-materials"], [184, null]], "VTK Classes": [[177, "vtk-classes"]], "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"]], "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"]], "Building a Supercell": [[188, "building-a-supercell"]], "Creating a Surface": [[188, "creating-a-surface"]], "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"]], "Building DNA or RNA": [[191, "building-dna-or-rna"]], "Building a Peptide": [[189, "building-a-peptide"]], "Scaling Crystal Cell Volume": [[187, "scaling-crystal-cell-volume"]], "Building Carbon Nanotubes": [[190, "building-carbon-nanotubes"]], "Making a Crystal Surface Slab": [[181, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[181, "import-the-appropriate-crystal-structure"]], "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"]], "Script Plugins": [[174, "script-plugins"], [161, "script-plugins"]], "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"]], "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< double >": [[149, "class-avogadro-typetraits-double"]], "Core Classes": [[160, "core-classes"]], "Class Avogadro::TypeTraits< char >": [[148, "class-avogadro-typetraits-char"]], "Class Avogadro::Rendering::VRMLVisitor": [[144, "class-avogadro-rendering-vrmlvisitor"]], "Class Avogadro::TypeTraits< unsigned int >": [[154, "class-avogadro-typetraits-unsigned-int"]], "Class Avogadro::TypeTraits< float >": [[150, "class-avogadro-typetraits-float"]], "Class Avogadro::TypeTraits< unsigned char >": [[153, "class-avogadro-typetraits-unsigned-char"]], "IO Classes": [[162, "io-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"]], "Avogadro Remote Procedure Call (RPC)": [[166, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[166, "rpc-protocol"]], "Methods": [[166, "methods"]], "Class Avogadro::VTK::VtkPlot": [[156, "class-avogadro-vtk-vtkplot"]], "MoleQueue Classes": [[163, "molequeue-classes"]], "Class Avogadro::TypeTraits< int >": [[151, "class-avogadro-typetraits-int"]], "Class Avogadro::TypeTraits< unsigned short >": [[155, "class-avogadro-typetraits-unsigned-short"]], "Class List": [[159, "class-list"]], "Class Avogadro::VTK::vtkGLWidget": [[157, "class-avogadro-vtk-vtkglwidget"]], "Class vtkAvogadroActor": [[158, "class-vtkavogadroactor"]], "Class Avogadro::TypeTraits< short >": [[152, "class-avogadro-typetraits-short"]], "Class Avogadro::TypeTraits": [[147, "class-avogadro-typetraits"]], "QtGui Classes": [[164, "qtgui-classes"]], "Rendering Classes": [[165, "rendering-classes"]], "Develop": [[161, "develop"]], "External Scripting": [[161, "external-scripting"]], "Libraries": [[161, "libraries"]], "Main Classes": [[161, "main-classes"]], "Class Avogadro::Rendering::Visitor": [[145, "class-avogadro-rendering-visitor"]], "Class Avogadro::Rendering::VolumeGeometry": [[146, "class-avogadro-rendering-volumegeometry"]], "Class Avogadro::QuantumIO::GaussianFchk": [[110, "class-avogadro-quantumio-gaussianfchk"]], "Class Avogadro::QtOpenGL::QtTextRenderStrategy": [[105, "class-avogadro-qtopengl-qttextrenderstrategy"]], "Class Avogadro::QtGui::ViewFactory": [[102, "class-avogadro-qtgui-viewfactory"]], "Class Avogadro::QuantumIO::GAMESSUSOutput": [[106, "class-avogadro-quantumio-gamessusoutput"]], "Class Avogadro::QtGui::ToolPlugin": [[100, "class-avogadro-qtgui-toolplugin"]], "Class Avogadro::Rendering::ArrowGeometry": [[116, "class-avogadro-rendering-arrowgeometry"]], "Class Avogadro::Rendering::BufferObject": [[117, "class-avogadro-rendering-bufferobject"]], "Class Avogadro::QtGui::ScenePlugin": [[96, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::Rendering::Cylinder": [[119, "class-avogadro-rendering-cylinder"]], "Class Avogadro::QtOpenGL::GLWidget": [[104, "class-avogadro-qtopengl-glwidget"]], "Class Avogadro::QuantumIO::GaussianCube": [[109, "class-avogadro-quantumio-gaussiancube"]], "Class Avogadro::QuantumIO::MoldenFile": [[111, "class-avogadro-quantumio-moldenfile"]], "Class Avogadro::QuantumIO::GUKBasisSet": [[107, "class-avogadro-quantumio-gukbasisset"]], "Class Avogadro::Rendering::Camera": [[118, "class-avogadro-rendering-camera"]], "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry": [[115, "class-avogadro-rendering-ambientocclusionspheregeometry"]], "Class Avogadro::QtGui::ScriptLoader": [[99, "class-avogadro-qtgui-scriptloader"]], "Class Avogadro::QuantumIO::GamessukOut": [[108, "class-avogadro-quantumio-gamessukout"]], "Class Avogadro::QtGui::ScenePluginModel": [[98, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QtGui::ToolPluginFactory": [[101, "class-avogadro-qtgui-toolpluginfactory"]], "Class Avogadro::QtOpenGL::ActiveObjects": [[103, "class-avogadro-qtopengl-activeobjects"]], "Class Avogadro::QuantumIO::NWChemJson": [[113, "class-avogadro-quantumio-nwchemjson"]], "Class Avogadro::QuantumIO::NWChemLog": [[114, "class-avogadro-quantumio-nwchemlog"]], "Class Avogadro::QtGui::ScenePluginFactory": [[97, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QuantumIO::MopacAux": [[112, "class-avogadro-quantumio-mopacaux"]], "Class Avogadro::Rendering::GLRenderer": [[123, "class-avogadro-rendering-glrenderer"]], "Class Avogadro::Rendering::Texture2D": [[142, "class-avogadro-rendering-texture2d"]], "Class Avogadro::Rendering::Sphere": [[135, "class-avogadro-rendering-sphere"]], "Class Avogadro::Rendering::CylinderGeometry": [[120, "class-avogadro-rendering-cylindergeometry"]], "Class Avogadro::Rendering::Shader": [[133, "class-avogadro-rendering-shader"]], "Class Avogadro::Rendering::GeometryNode": [[124, "class-avogadro-rendering-geometrynode"]], "Class Avogadro::Rendering::Node": [[129, "class-avogadro-rendering-node"]], "Class Avogadro::Rendering::GLRenderVisitor": [[122, "class-avogadro-rendering-glrendervisitor"]], "Class Avogadro::Rendering::Scene": [[132, "class-avogadro-rendering-scene"]], "Class Avogadro::Rendering::Drawable": [[121, "class-avogadro-rendering-drawable"]], "Class Avogadro::Rendering::LineStripGeometry": [[127, "class-avogadro-rendering-linestripgeometry"]], "Class Avogadro::Rendering::MeshGeometry": [[128, "class-avogadro-rendering-meshgeometry"]], "Class Avogadro::Rendering::TextProperties": [[140, "class-avogadro-rendering-textproperties"]], "Class 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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", "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", "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"], "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, 217, 219, 220, 223, 224, 232, 234, 235, 236, 239, 240, 242, 243], "you": [0, 1, 2, 4, 6, 7, 8, 28, 84, 95, 103, 161, 169, 171, 175, 176, 178, 181, 182, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 196, 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213, 228], "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, 214, 225, 234, 236, 239, 240, 241, 242, 243, 244], "path": [1, 48, 51, 62, 63, 64, 72, 73, 75, 78, 82, 83, 92, 99, 166, 168, 170, 173, 175, 176, 234, 236, 240, 242, 243, 244], "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, 235, 236, 240, 241, 242, 243, 244], "appropri": [1, 5, 11, 16, 51, 62, 74, 82, 168, 170, 173, 176, 202, 236, 242], "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, 216, 228, 236, 243, 244], "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, 214, 218, 224, 233, 234, 244], "altern": [1, 169], "similar": [1, 19, 95, 173, 178, 198, 202], "ideal": [1, 14], "give": [1, 4, 7, 8, 20, 23, 39, 48, 118, 171, 178, 211, 244], "some": [1, 4, 23, 28, 62, 64, 82, 85, 95, 115, 136, 161, 166, 167, 171, 173, 175, 176, 181, 183, 186, 198, 241, 243, 244], "simpl": [1, 23, 31, 32, 36, 39, 40, 50, 62, 82, 176, 188, 198, 205, 236], "exampl": [1, 4, 19, 117, 134, 161, 167, 168, 169, 172, 173, 178, 182, 183, 188, 198, 202, 206, 207, 210, 211, 215, 219, 223, 229, 234, 236, 239, 243], "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, 232, 242], "simplest": 1, "wai": [1, 85, 95, 178, 182, 188, 197, 203, 205, 207, 234, 235], "possibl": [1, 5, 21, 22, 49, 84, 171, 178, 204, 236], "molequeu": [1, 2, 82, 159, 166, 173, 236, 239], "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, 214, 239, 243], "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, 216, 217, 218, 219, 222, 223, 224, 225, 227, 229, 234, 236], "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, 234, 236, 239, 242, 244], "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, 224, 225, 229, 230, 231, 234, 235, 236, 242, 243, 244], "rpc": [1, 65, 68, 161, 239], "server": [1, 4, 61, 65, 66, 68, 92, 166, 227], "json": [1, 45, 62, 65, 75, 82, 83, 100, 113, 161, 166, 167, 168, 169, 170, 171, 172, 173, 175, 176, 239, 244], "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, 221, 223, 233, 234, 235, 236, 239, 242, 243], "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, 217, 232, 234, 238, 241], "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, 240, 242, 243], "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, 217, 220, 225, 229, 231, 234, 244], "To": [1, 11, 16, 51, 63, 65, 74, 168, 171, 178, 181, 202, 209, 218, 219, 236], "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, 221, 228, 229, 230, 234, 236, 240, 242, 244], "connect": [1, 26, 61, 66, 68, 84, 95, 127, 166, 171, 178, 227, 228, 243], "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, 214, 215, 234, 239, 242, 244], "follow": [1, 5, 19, 62, 82, 92, 142, 167, 168, 169, 170, 171, 172, 173, 176, 178, 185, 188, 213, 236], "done": [1, 13, 24, 37, 39, 65, 117, 123, 133, 159, 163, 169, 171, 217, 230], "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, 216, 217, 230, 239, 240, 242, 243, 244], "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, 220, 223, 228, 236, 240, 244], "act": [1, 95, 171, 236], "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, 228, 236], "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, 242, 243, 244], "receiv": [1, 61, 82, 178], "respons": [1, 3, 61, 87, 95, 123, 170, 171, 244], "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, 214, 215, 217, 236, 239, 241, 242, 244], "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, 240], "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, 218, 219], "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, 217, 229, 234, 235, 239, 240, 243, 244], "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, 214, 217, 230, 243], "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, 234, 239, 240, 241, 243, 244], "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, 244], "appear": [1, 62, 78, 82, 95, 173, 175, 181, 188, 207], "work": [1, 3, 4, 6, 24, 103, 168, 178, 182, 190, 193, 204, 207, 210, 213, 234, 235, 236, 243, 244], "directori": [1, 29, 30, 78, 156, 161, 236, 240], "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], "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, 227], "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, 229, 232, 234, 240], "successfulli": [1, 51, 61, 62, 65, 66, 75, 82, 84, 236, 243], "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, 227], "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, 217, 240, 244], "t": [2, 5, 7, 8, 20, 37, 42, 44, 68, 129, 142, 147, 178, 183, 185, 193, 197, 207, 217, 240, 241, 244], "except": [2, 5, 167, 169, 178, 244], "assert": [2, 178], "product": [2, 197], "never": [2, 169, 178], "crash": [2, 62, 82, 168, 173, 232, 234, 240, 242, 243, 244], "prefer": [2, 49, 62, 82, 134, 167, 171, 173, 192, 205, 207, 212, 243], "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, 216, 218, 219, 220, 228, 229, 230, 231, 232, 234, 235, 236, 237, 239, 240, 241, 242, 243, 244], "librari": [2, 4, 51, 103, 142, 175, 181, 236, 240, 244], "over": [2, 182, 186, 192, 193, 196, 217, 227, 232, 234, 239, 240], "boost": [2, 236], "depend": [2, 3, 105, 171, 181, 198, 207, 217, 236, 239], "In": [2, 6, 27, 62, 82, 84, 168, 171, 173, 178, 182, 185, 200, 204, 220, 228, 234, 236, 237], "11": [2, 31, 178, 182], "17": [2, 36, 236], "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, 214, 225, 229, 234, 236, 244], "necessari": [2, 5, 7, 96, 178, 211, 217], "offer": [2, 3, 95, 173, 178, 204, 235], "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, 234], "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, 243], "final": [2, 61, 95, 168, 171, 190, 197, 244], "minim": [2, 62, 82, 140, 173, 190], "third": [2, 182, 236], "parti": [2, 178, 236], "think": [2, 167, 235], "carefulli": [2, 75], "befor": [2, 5, 12, 17, 24, 37, 51, 62, 66, 82, 85, 92, 95, 107, 176, 178, 187, 197, 212, 213, 217, 230, 236, 244], "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, 220, 227, 234, 239, 244], "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, 240, 244], "sens": [2, 68], "alwai": [2, 5, 68, 174, 178, 212, 240, 242, 243], "form": [2, 14, 26, 83, 95, 104, 127, 167, 168, 169, 172, 173, 178, 197, 213, 214, 240, 242, 243], "project": [2, 4, 5, 29, 30, 118, 138, 156, 159, 165, 182, 185, 206, 209, 235, 236, 240, 244], "someth": [2, 84, 100, 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, 216, 220, 224, 225, 228, 229, 234, 240], "myclass": 2, "sourc": [2, 3, 5, 84, 133, 159, 161, 165, 183, 204, 235, 237, 239, 243], "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, 229, 243], "myapihead": 2, "our": [2, 3, 6, 115, 116, 120, 121, 124, 126, 127, 128, 129, 136, 137, 138, 167, 178, 183, 190, 235], "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, 214, 215, 216, 217, 218, 219, 221, 222, 224, 225, 226, 229, 231, 232, 234, 235, 239, 240, 242, 244], "differ": [2, 4, 22, 28, 42, 43, 85, 99, 176, 178, 180, 199, 200, 214, 220, 228, 234], "modul": [2, 170, 175, 234, 236], "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, 231], "stl": [2, 7], "do": [2, 5, 12, 17, 84, 95, 122, 125, 130, 134, 144, 145, 171, 172, 178, 183, 190, 200, 202, 220, 236, 239, 244], "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, 216, 217, 219, 220, 223, 225, 227, 234, 235, 236, 237, 239, 240, 242, 243, 244], "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, 219, 220, 242, 243, 244], "qtgui": [2, 28, 62, 63, 64, 103, 104, 157, 159, 161], "instead": [2, 39, 75, 167, 168, 169, 243], "being": [2, 5, 15, 24, 27, 48, 84, 90, 91, 104, 120, 124, 157, 158, 198, 217, 219, 224, 236], "wrong": [2, 5, 240], "qdialog": [2, 63, 65, 71], "correct": [2, 5, 49, 62, 82, 123, 126, 173, 190, 236, 244], "open": 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175, 176, 178, 181, 185, 190, 192, 193, 200, 212, 220, 227, 231, 232, 234, 236, 239, 240, 243, 244], "doesn": [2, 193, 197, 217], "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, 214], "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, 214, 229, 234, 235, 240, 242, 243], "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, 217, 219, 228, 234, 236, 241, 242, 243, 244], "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, 214, 216, 217, 218, 229, 239, 244], "symbol": [2, 19, 23, 39, 40, 72, 73, 159, 160, 173, 200, 220, 242], "avoid": [2, 5, 22, 84, 178, 236, 243, 244], "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, 217, 219, 222, 223, 236], "deriv": [2, 15, 20, 21, 25, 38, 48, 85, 100, 104, 126, 158, 178, 228], "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, 215, 216, 217, 218, 219, 220, 224, 228, 229, 234, 236, 239, 244], "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, 214], "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, 236], "id": [2, 26, 27, 28, 33, 49, 61, 65, 68, 85, 90, 91, 95, 115, 119, 131, 135, 136, 166, 236, 240], "show": [2, 28, 65, 78, 89, 181, 185, 187, 190, 191, 202, 207, 219, 227, 228, 234, 243], "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, 232, 234, 235, 236], "look": [2, 5, 49, 118, 171, 175, 183, 202, 211, 234, 236], "better": [2, 4, 204, 212, 217, 234, 235, 244], "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, 216, 217, 218, 219, 220, 224, 225, 228, 229, 230, 234, 235, 236, 237, 239, 240, 242, 243], "afford": 2, "few": [2, 175, 190, 194, 232, 234, 244], "extra": [2, 62, 82, 168, 173, 182], "byte": [2, 51, 105, 141], "like": [3, 15, 24, 37, 61, 65, 78, 162, 166, 169, 171, 172, 190, 211, 212, 234, 235, 236, 240, 241, 242, 243, 244], "mani": [3, 24, 37, 161, 167, 204, 207, 219, 222, 232, 233, 234, 239, 240, 241, 242, 243, 244], "fundament": 3, "commun": [3, 4, 66, 166, 178], "aim": [3, 228], "develop": [3, 4, 204, 228, 232, 234, 235, 239, 240, 242, 243], "contributor": [3, 232, 239, 240, 241, 242, 243, 244], "alik": [3, 179], "hope": 3, "build": [3, 21, 29, 30, 95, 98, 156, 168, 170, 180, 181, 196, 209, 214, 227, 232, 234, 235, 237, 239, 240, 242, 243, 244], "top": [3, 75, 105, 118, 120, 123, 138, 141, 198, 222, 236, 242], "framework": [3, 234, 243, 244], "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, 217, 236], "veri": [3, 4, 22, 31, 36, 161, 183, 202, 240, 242, 243], "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, 239], "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, 216, 222, 235, 238, 239], "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, 227, 228, 234, 235, 236, 239, 240, 242, 243, 244], "its": [3, 8, 14, 26, 39, 49, 51, 72, 73, 81, 95, 126, 161, 170, 171, 178, 197, 205, 224], "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, 214, 217, 219, 220, 229, 231, 234, 236, 239, 244], "come": [3, 193, 198, 214, 219, 235], "would": [3, 75, 126, 134, 190, 202, 204, 232, 234, 235, 236], "particularli": [3, 214, 232, 233, 240, 242, 243], "googl": [3, 240, 242, 243], "summer": [3, 204, 239, 240, 242, 243], "2007": 3, "2008": 3, "2011": 3, "2016": 3, "2018": 3, "2019": [3, 242], "2021": [3, 239, 240, 241], "2022": [3, 204, 242, 243], "kitwar": [3, 236], "inc": 3, "univers": [3, 204, 214, 217], "pittsburgh": [3, 204], "u": [3, 4, 7, 8, 20, 104, 126, 185, 190, 235, 239, 240, 242, 243], "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, 217, 220, 228, 234, 236, 239, 244], "pettt": 3, "program": [3, 65, 66, 67, 68, 134, 159, 163, 166, 167, 168, 173, 182, 188, 208, 232, 242], "research": [3, 190, 235], "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, 217, 220, 236], "infrastructur": 3, "blue": [3, 18, 23, 140, 142, 159, 160, 165, 197, 198, 216, 219, 229, 234], "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, 228, 233, 234, 242, 244], "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, 227, 234], "structur": [3, 21, 22, 23, 24, 26, 28, 37, 75, 170, 171, 183, 189, 190, 194, 196, 198, 200, 206, 211, 214, 217, 220, 234, 239, 240, 242], "databas": [3, 4, 23, 174, 189, 196, 208, 227], "cmake": [3, 236, 244], "eigen": [3, 5, 28, 37, 107, 118, 134, 236], "softwar": [3, 207, 228], "babel": [3, 162, 169, 202, 234, 239, 242, 243], "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, 214, 225, 239], "who": 4, "want": [4, 7, 168, 185, 189, 190, 197, 200, 202, 212, 213, 220, 222, 228, 229, 235], "back": [4, 7, 83, 159, 160, 205, 211, 239, 240, 242], "great": [4, 235, 236], "place": [4, 5, 39, 49, 72, 73, 171, 173, 178, 183, 198, 206, 207, 211, 217, 222, 224, 235, 236], "start": [4, 5, 24, 26, 92, 116, 120, 180, 181, 182, 189, 190, 205, 215, 217, 218, 221, 226, 231, 235, 240, 244], "fellow": 4, "forum": [4, 6], "question": [4, 235], "level": [4, 62, 75, 82, 173, 236], "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, 217, 227, 228, 230, 232, 236], "find": [4, 14, 22, 29, 30, 41, 51, 78, 84, 95, 99, 156, 170, 171, 180, 202, 215, 230, 234, 235, 243], "experi": 4, "valuabl": 4, "bug": [4, 6, 193, 235, 238], "pleas": [4, 6, 235, 239, 240, 242, 243], "take": [4, 22, 28, 49, 62, 69, 72, 73, 75, 82, 87, 104, 122, 123, 137, 171, 181, 194, 198, 207, 211, 217, 222, 224, 230], "moment": [4, 190, 230], "tracker": [4, 235], "issu": [4, 6, 235, 239, 244], "code": [4, 6, 24, 37, 62, 82, 84, 88, 161, 167, 169, 170, 171, 173, 183, 190, 191, 193, 207, 230, 231, 234, 235, 237, 239, 240, 242, 243, 244], "while": [4, 5, 26, 62, 82, 84, 95, 100, 168, 169, 173, 182, 187, 213, 217, 227, 243], "move": [4, 28, 104, 138, 142, 178, 185, 193, 196, 202, 217, 222, 234, 244], "around": [4, 5, 15, 22, 31, 36, 63, 65, 69, 185, 187, 190, 196, 198, 202, 213, 222, 234], "fit": [4, 5, 28, 51, 104, 123, 157, 178], "particular": [4, 23, 51, 62, 75, 82, 166, 167, 169, 173, 178, 189, 204], "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, 217, 222, 234], "discuss": [4, 6, 168, 207, 235, 239, 240, 242, 243], "idea": [4, 235], "plan": 4, "direct": [4, 18, 41, 62, 82, 115, 118, 119, 120, 121, 124, 128, 136, 142, 159, 165, 173, 178, 193, 218, 236, 242], "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, 228, 231, 234, 235, 236, 239, 244], "both": [4, 15, 26, 51, 63, 64, 161, 167, 169, 172, 173, 175, 176, 187, 235], "python": [4, 92, 99, 161, 168, 171, 174, 175, 235, 236, 238, 240, 242, 243, 244], "script": [4, 63, 64, 75, 83, 92, 99, 100, 162, 172, 235, 239, 240, 241, 243, 244], "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, 235], "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, 242, 243, 244], "edit": [4, 14, 64, 95, 161, 180, 188, 197, 198, 200, 202, 207, 209, 210, 211, 220, 222, 231, 232, 234, 236, 242, 243, 244], "tutori": [4, 180, 181, 198, 207, 234, 235], "site": [4, 234, 235], "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, 223, 227, 229, 232, 234, 243, 244], "lesson": [4, 185], "activ": [4, 24, 70, 75, 86, 87, 88, 89, 96, 100, 103, 104, 234, 236], "teacher": 4, "send": [4, 61, 66, 92, 161, 166, 173, 239], "fragment": [4, 133, 134, 159, 165, 180, 192, 195, 203, 205, 222, 225, 234, 239, 244], "report": [4, 6, 62, 82, 173, 183, 235, 240, 241, 242, 243], "encount": [4, 6, 48, 51, 104], "about": [4, 19, 23, 39, 62, 82, 118, 173, 197, 207, 211, 213, 224, 235, 242, 243], "improv": [4, 6, 232, 234, 238, 241], "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, 235, 243], "donat": 4, "pai": [4, 204], "host": [4, 242, 243, 244], "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, 222, 230, 236, 240, 243, 244], "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, 234, 243, 244], "larg": [5, 7, 51, 181, 185, 186, 189, 190, 202, 234, 236], "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, 228, 230, 234, 239, 240, 241, 242, 243, 244], "enforc": [5, 178], "clang": [5, 243], "tool": [5, 25, 38, 75, 100, 101, 104, 159, 164, 180, 182, 185, 189, 190, 196, 198, 200, 202, 203, 204, 213, 232, 235, 239, 241, 242, 244], "space": [5, 19, 21, 22, 25, 27, 28, 38, 39, 51, 95, 146, 159, 160, 169, 173, 181, 183, 185, 186, 187, 188, 211, 242, 244], "tab": [5, 211, 240, 243], "keep": [5, 26, 51, 65, 67, 95, 103, 105, 213, 236], "less": [5, 12, 17, 23, 28, 95, 207, 229, 234], "than": [5, 7, 12, 17, 23, 26, 28, 51, 62, 82, 95, 166, 178, 186, 234, 240], "80": 5, "charact": [5, 19, 48, 62, 82, 168, 173], "wide": [5, 204, 207, 234], "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, 236], "separ": [5, 142, 168, 173, 178, 228, 233], "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, 220, 227, 231, 234, 236, 239, 244], "nmbr": 5, "singl": [5, 17, 28, 51, 62, 64, 66, 70, 82, 84, 95, 116, 142, 173, 190, 191, 197, 203, 225, 243], "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, 217], "unus": [5, 15, 24, 37], "ones": 5, "incorrect": [5, 240, 243, 244], "f": [5, 24, 37, 70, 87, 107, 121, 134, 136, 138, 157, 159, 160, 169, 178, 214, 240], "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, 242], "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, 220, 224, 225, 243], "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, 225, 234, 240, 244], "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, 220, 222, 229, 231, 239], "curli": 5, "blah": [5, 62, 82, 176], "explod": 5, "5": [5, 14, 39, 41, 62, 82, 95, 159, 160, 176, 185, 221, 236, 243, 244], "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, 216, 217, 241], "between": [5, 14, 22, 23, 26, 28, 41, 42, 43, 84, 85, 95, 166, 171, 172, 181, 182, 198, 207, 213, 217, 223, 244], "x": [5, 19, 21, 22, 27, 28, 123, 169, 172, 173, 182, 198, 205, 207, 211, 216, 218, 234, 236, 244], "mystr": 5, "y": [5, 19, 22, 28, 118, 123, 169, 173, 198, 205, 207, 211, 216, 218, 236], "whoah": 5, "surround": [5, 229], "binari": [5, 236, 243], "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, 243], "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, 228, 234, 239], "size": [5, 7, 18, 20, 26, 27, 43, 51, 84, 115, 117, 120, 134, 136, 142, 159, 160, 165, 181, 182, 198, 211, 239, 244], "left": [5, 51, 62, 82, 105, 118, 137, 141, 142, 173, 200, 202, 203, 205, 211, 216, 217, 219, 220, 225, 236], "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, 214, 236], "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, 231, 234, 241, 243], "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, 242, 243], "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, 222, 224, 230], "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, 217, 218, 220, 223, 224, 225, 228, 234, 235, 236, 243], "complex": [5, 126, 234, 244], "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, 214, 222], "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, 219, 232, 236, 244], "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, 214, 220, 234, 240, 243], "cover": [5, 168, 204, 227], "b": [5, 19, 21, 26, 28, 41, 47, 53, 59, 85, 91, 95, 105, 140, 159, 160, 169, 173, 178, 191, 242, 244], "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, 239], "express": [5, 62, 82, 173, 178], "intent": 5, "clearer": 5, "label": [5, 12, 19, 28, 62, 82, 95, 107, 138, 159, 160, 164, 168, 170, 173, 176, 178, 199, 213, 234, 239, 240, 242, 244], "column": [5, 21, 41, 67, 86, 98], "everi": [5, 26, 28, 178, 227], "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, 236], "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, 219, 241], "omiss": 5, "anoth": [5, 39, 51, 169, 183, 188, 198, 200, 203, 220, 234], "immedi": [5, 175], "myenum": 5, "drawlin": [5, 116, 159, 165], "vertex": [5, 26, 27, 84, 116, 127, 128, 133, 134, 159, 160, 165, 223], "drawdot": 5, "fall": [5, 239, 240, 242], "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, 217, 220, 230, 234, 244], "drawdefault": 5, "shorter": 5, "insert": [5, 7, 28, 62, 82, 159, 160, 168, 176, 180, 181, 185, 189, 190, 191, 192, 195, 209, 222, 234, 239, 240, 242, 244], "comma": [5, 167, 169], "broken": 5, "begin": [5, 7, 43, 84, 95, 105, 130, 141, 144, 159, 160, 165, 200, 203, 219, 220, 229, 231], "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, 222, 234], "currentposit": 5, "offset": [5, 84, 134, 159, 164], "reimplement": [5, 64, 104], "put": [5, 234, 244], "discourag": 5, "prefix": [5, 12, 17, 62, 78, 82, 172, 175, 176, 236], "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, 225, 239], "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, 217, 220, 228, 229, 234, 235, 239, 242, 243, 244], "As": [5, 6, 166, 168, 189, 198, 209, 216, 223, 227, 236, 239, 242], "feel": [5, 235], "free": [5, 51, 104, 168, 173, 178, 204, 235, 236], "bad": 5, "local": [6, 62, 74, 82, 84, 168, 173, 175, 176, 235, 239, 242, 244], "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, 234, 235, 243], "weblat": [6, 239, 240, 241, 242, 243, 244], "autom": [6, 49, 175, 234, 242, 243], "task": [6, 214, 234], "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, 217, 218, 219, 222, 223, 224, 225, 228, 230, 231, 234, 239, 243, 244], "time": [6, 51, 62, 82, 92, 95, 104, 117, 126, 161, 178, 181, 186, 190, 244], "freez": [6, 28], "least": [6, 75, 95, 212, 223, 229, 234, 243], "week": 6, "advanc": [6, 62, 82, 173, 235, 236], "releas": [6, 51, 117, 134, 142, 159, 165, 175, 204, 232, 236, 237, 238], "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, 239, 242, 244], "semant": 7, "effect": [7, 118, 178], "share": [7, 12, 17, 26, 36, 175, 178, 179, 234, 236], "without": [7, 26, 49, 51, 65, 68, 161, 178, 202, 204, 207, 208, 232, 236, 240], "expos": 7, "access": [7, 18, 51, 64, 66, 67, 83, 103, 117, 134, 142, 169, 178, 193, 198, 208, 243], "amount": [7, 185, 207], "non": [7, 8, 23, 28, 62, 82, 95, 126, 169, 171, 173, 178, 239, 240, 243, 244], "trigger": [7, 104, 171], "detach": [7, 134, 159, 160, 209, 242], "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, 221, 223, 232, 234, 236, 237, 238, 239, 244], "perform": [7, 13, 15, 21, 42, 51, 63, 84, 95, 104, 134, 168, 170, 171, 178, 182, 188, 202, 207, 212, 234, 236, 238], "deep": [7, 229, 236], "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, 235], "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, 214], "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], "inputiter": [7, 44], "last": [7, 22, 44, 62, 68, 82, 92, 206, 240], "note": [7, 24, 28, 62, 82, 118, 128, 134, 142, 166, 169, 173, 175, 176, 183, 185, 186, 187, 190, 198, 202, 204, 236, 238], "detachwithcopi": [7, 159, 160], "explicitli": [7, 166], "implicitli": 7, "ensur": [7, 21, 28, 62, 66, 82, 85, 95, 123, 132, 173, 207, 236, 239, 244], "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, 234, 242, 243], "val": 7, "push_back": [7, 159, 160], "v": [7, 39, 41, 42, 43, 127, 128, 134, 176, 178, 193, 236, 244], "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, 244], "delet": [7, 49, 51, 69, 95, 104, 124, 126, 133, 157, 168, 182, 200, 205, 211, 220, 240, 242, 244], "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, 236, 244], "pop": [7, 170, 188, 194, 196, 197, 207, 208, 210, 211, 229], "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, 244], "figur": [8, 73, 213], "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, 230, 236], "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, 232, 234], "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, 229], "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, 216, 217, 218, 219, 220, 222, 223, 224, 225, 226, 227, 229, 231, 232, 234, 239, 240, 242, 243, 244], "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, 239], "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, 222, 234, 235], "moleculetyp": [12, 17, 90, 91, 159, 160, 164], "compil": [12, 133, 134, 159, 165, 236], "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, 234, 243], "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], "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, 239, 240, 244], "setformalcharg": [12, 28, 95, 159, 160, 164], "sign": [12, 28, 95, 134, 236, 242], "charg": [12, 28, 62, 82, 95, 173, 174, 175, 207, 214, 229, 234, 240, 242, 243, 244], "formal": [12, 28, 95, 242, 244], "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, 229, 234, 239, 240, 242, 243, 244], "setlay": [12, 28, 95, 159, 160, 164], "layer": [12, 28, 85, 95, 159, 160, 164, 240, 241, 242, 243, 244], "invalid": [12, 17, 28, 39, 48, 68, 85, 90, 91, 95, 131, 159, 165, 240], "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, 239], "increment": [12, 17], "self": [12, 17, 243], "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, 217, 219, 220, 224, 239, 243, 244], "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, 216, 218, 219, 220, 221, 222, 223, 227, 229, 230, 231, 239, 240, 241, 242, 243, 244], "setforcevector": [12, 28, 95, 159, 160, 164], "forc": [12, 28, 85, 95, 139, 161, 174, 175, 190, 199, 209, 213, 214, 215, 231, 236, 244], "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, 217, 243, 244], "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, 236, 239, 243], "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], "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, 240], "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, 243], "been": [13, 28, 49, 51, 66, 68, 75, 95, 96, 132, 134, 171, 178, 185, 188, 197, 198, 200, 207, 208, 211, 214, 217, 220, 223, 229, 230, 231, 234, 236], "previous": [13, 207, 208, 211, 223], "cach": [13, 51, 62, 66, 82, 92, 175, 243, 244], "There": [13, 62, 81, 82, 173, 191, 192, 193, 203, 211, 225, 235, 236], "correspond": [13, 15, 24, 28, 61, 62, 82, 95, 173, 175, 176, 178, 182, 217], "reset": [13, 48, 51, 62, 82, 90, 91, 92, 96, 104, 118, 123, 157, 159, 160, 163, 164, 185, 209, 218, 222, 223, 224, 239, 240], "typer": 13, "state": [13, 48, 51, 61, 62, 65, 68, 82, 90, 91, 95, 96, 125, 158, 176, 178, 240], "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, 220, 224, 227, 228, 239, 241, 242, 243, 244], "setup": [13, 61, 169, 209, 242], "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, 219, 223, 228, 229, 244], "m_molecul": [13, 15, 95, 159, 160, 164], "popul": [13, 15, 21, 25, 51, 95], "spglib": [14, 39, 95, 183, 239], "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, 234, 240, 244], "unit": [14, 19, 21, 23, 28, 39, 41, 62, 82, 95, 173, 176, 180, 181, 184, 187, 188, 190, 193, 209, 211, 240, 244], "cell": [14, 19, 21, 28, 39, 41, 95, 173, 180, 181, 184, 185, 188, 190, 193, 209, 211, 240, 244], "exist": [14, 22, 26, 28, 43, 51, 65, 67, 85, 95, 102, 126, 134, 168, 172, 173, 217, 232, 240], "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, 234, 239, 244], "cartesian": [14, 19, 21, 24, 37, 39, 41, 95, 169, 173, 182, 183, 186, 187, 198, 209], "toler": [14, 28, 39, 95, 183, 186, 243], "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, 232, 240, 243], "conventionalizecel": [14, 95, 159, 160, 164], "refin": [14, 214], "convention": [14, 95], "symmetr": [14, 95, 159, 160, 187, 234], "basi": [15, 24, 25, 28, 37, 38, 62, 82, 107, 108, 173, 178, 207, 244], "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, 214], "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, 223, 228, 229, 231, 234, 243], "electrontyp": [15, 24, 25, 37, 159, 160], "electron": [15, 23, 24, 25, 28, 38, 207, 228, 229, 243], "pair": [15, 24, 25, 26, 27, 28, 34, 37, 62, 82, 85, 95, 116, 159, 160, 173, 175, 176, 207, 228, 234, 243], "alpha": [15, 24, 25, 41, 140, 142, 159, 160, 165, 169, 239, 243], "beta": [15, 24, 25, 41, 159, 160, 169, 232], "cannot": [15, 21, 29, 30, 49, 51, 68, 156, 178, 234], "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, 235, 236, 239], "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, 215, 217, 226, 228, 232, 234, 235, 243, 244], "orbit": [15, 24, 25, 37, 38, 107, 159, 160, 161, 180, 198, 209, 226, 234, 240], "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, 244], "lumo": [15, 159, 160], "m_electron": [15, 159, 160], "total": [15, 28, 61, 244], "close": [15, 48, 51, 64, 70, 159, 162, 178, 209, 213, 229, 230, 240, 242, 243], "shell": [15, 24, 37, 107, 159, 162], "doubli": 15, "occupi": [15, 51], "hold": [15, 84, 107, 171, 192, 196, 202, 203, 217], "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, 214, 217, 220, 221, 222, 223, 225, 228, 241, 242, 243, 244], "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, 228, 239, 240, 241, 242, 244], "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, 214, 228, 230, 231, 243, 244], "necessarili": 15, "m_name": [15, 22, 159, 160], "usual": [15, 171, 236], "standard": [15, 62, 70, 82, 90, 91, 92, 95, 117, 134, 158, 166, 167, 168, 169, 171, 172, 173, 178, 198, 208, 240, 244], "m_theorynam": [15, 159, 160], "theori": [15, 62, 82, 173, 178, 199, 209, 244], "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, 214, 220, 236], "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, 223, 225], "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, 243], "rang": [18, 21, 62, 82, 124, 126, 128, 134, 140, 142, 167, 169, 173, 176, 207, 234, 243], "intens": [18, 28, 243], "red": [18, 140, 142, 159, 160, 165, 198, 216, 229, 234], "green": [18, 140, 142, 159, 160, 165, 198, 216], "memori": [18, 24, 51, 95, 134, 242], "3": [18, 27, 62, 82, 84, 127, 128, 134, 140, 142, 159, 160, 167, 169, 176, 182, 186, 190, 200, 209, 212, 213, 221, 236, 239], "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, 240, 243], "directli": [18, 49, 67, 167, 178, 189, 191, 195, 228], "opengl": [18, 123, 132, 161, 236, 242, 243, 244], "conveni": [18, 28, 43, 48, 49, 51, 66, 67, 85, 161, 205, 210, 244], "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, 229], "emphasi": 18, "effici": [18, 210, 240], "layout": [18, 65, 87], "black": [18, 132, 200, 203, 220, 224, 225], "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, 236, 244], "align": [19, 21, 132, 140, 173, 180, 181, 182, 185, 190, 191, 209, 221, 244], "see": [19, 28, 51, 62, 64, 78, 82, 85, 95, 105, 134, 142, 161, 168, 172, 173, 183, 186, 187, 190, 191, 207, 228], "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, 223, 243, 244], "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, 214, 217, 222, 235, 242], "z": [19, 22, 28, 169, 173, 181, 185, 190, 191, 198, 205, 207, 211, 216, 218, 239], "6": [19, 21, 27, 62, 74, 82, 84, 123, 158, 159, 160, 167, 169, 171, 173, 190, 213, 221, 236, 244], "carbon": [19, 23, 28, 74, 170, 171, 173, 175, 180, 185, 201, 205, 219, 220, 224], "l": [19, 119, 178, 236], "c1": [19, 244], "gamess": [19, 107, 173, 207, 243, 244], "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, 230, 232], "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, 219, 220, 224, 229, 230, 234, 236], "liter": [19, 62, 82, 173], "optim": [19, 28, 62, 82, 169, 173, 176, 180, 182, 190, 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[[2, "including-headers"]], "Export Macro Headers": [[2, "export-macro-headers"]], "Private Headers": [[2, "private-headers"]], "Qt Headers": [[2, "qt-headers"]], "Namespaces": [[2, "namespaces"]], "Casting": [[2, "casting"]], "Aesthetics": [[2, "aesthetics"]], "Translations": [[6, "translations"]], "Current Status": [[6, "current-status"]], "Credits": [[6, "credits"], [241, "credits"], [240, "credits"], [243, "credits"], [242, "credits"], [244, "credits"], [239, "credits"]], "Class Avogadro::Core::Array": [[7, "class-avogadro-core-array"]], "Documenting Code": [[1, "documenting-code"]], "Class Descriptions": [[1, "class-descriptions"]], "Function Descriptions": [[1, "function-descriptions"]], "Class Avogadro::Core::AtomTyper": [[13, "class-avogadro-core-atomtyper"]], "Class Avogadro::Core::ArraySet": [[8, "class-avogadro-core-arrayset"]], "Class Avogadro::Core::AvoSpglib": [[14, "class-avogadro-core-avospglib"]], "Class Avogadro::Core::CoordinateBlockGenerator": [[19, "class-avogadro-core-coordinateblockgenerator"]], "Class Avogadro::Core::BondTemplate": [[17, "class-avogadro-core-bondtemplate"]], "Class Avogadro::Core::Elements": [[23, "class-avogadro-core-elements"]], "Class Avogadro::Core::ArraySet::Holder": [[9, "class-avogadro-core-arrayset-holder"]], "Release Notes v1.95.1": [[241, "release-notes-v1-95-1"]], "\ud83d\udc1b Bug Fixes": [[241, "bug-fixes"], [240, "bug-fixes"], [243, "bug-fixes"], [242, "bug-fixes"], [244, "bug-fixes"], [239, "bug-fixes"]], "\u2728 Features": [[241, "features"], [240, "features"], [243, "features"], [242, "features"], [244, "features"]], "\ud83e\uddf0 Maintenance": [[241, "maintenance"], [240, "maintenance"], [243, "maintenance"], [242, "maintenance"], [244, "maintenance"], [239, "maintenance"]], "\ud83d\udcda Translations": [[241, "translations"], [240, "translations"], [243, "translations"], [242, "translations"], [244, "translations"]], "Release Notes v1.95.0": [[240, "release-notes-v1-95-0"]], "Changes": [[240, "changes"], [242, "changes"]], "Release Notes v1.97.0": [[243, "release-notes-v1-97-0"]], "Highlights (tldr)": [[243, "highlights-tldr"], [244, "highlights-tldr"]], "\ud83d\ude80 Performance Improvements": [[243, "performance-improvements"], [244, "performance-improvements"]], "Release Notes v1.96.0": [[242, "release-notes-v1-96-0"]], "\ud83d\ude80 Performance Fixes": [[242, "performance-fixes"]], "Release Notes v1.98.0": [[244, "release-notes-v1-98-0"]], "Class Avogadro::Io::MMTFFormat": [[54, "class-avogadro-io-mmtfformat"]], "Class Avogadro::Io::OutcarFormat": [[56, "class-avogadro-io-outcarformat"]], "Class Avogadro::Io::PdbFormat": [[57, "class-avogadro-io-pdbformat"]], "Class Avogadro::Io::XyzFormat": [[60, "class-avogadro-io-xyzformat"]], "Class Avogadro::Io::LammpsDataFormat": [[52, "class-avogadro-io-lammpsdataformat"]], "Class Avogadro::Io::MdlFormat": [[55, "class-avogadro-io-mdlformat"]], "Class Avogadro::MoleQueue::InputGeneratorWidget": [[64, "class-avogadro-molequeue-inputgeneratorwidget"]], "Class Avogadro::Io::Hdf5DataFormat": [[51, "class-avogadro-io-hdf5dataformat"]], "Class Avogadro::MoleQueue::MoleQueueManager": [[66, "class-avogadro-molequeue-molequeuemanager"]], "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::GromacsFormat": [[50, "class-avogadro-io-gromacsformat"]], "Class Avogadro::MoleQueue::InputGeneratorDialog": [[63, "class-avogadro-molequeue-inputgeneratordialog"]], "Class Avogadro::MoleQueue::MoleQueueQueueListModel": [[67, "class-avogadro-molequeue-molequeuequeuelistmodel"]], "Class Avogadro::MoleQueue::MoleQueueWidget": [[68, "class-avogadro-molequeue-molequeuewidget"]], "Class Avogadro::QtGui::ContainerWidget": [[70, "class-avogadro-qtgui-containerwidget"]], "Class Avogadro::Io::FileFormatManager": [[49, "class-avogadro-io-fileformatmanager"]], "Class Avogadro::MoleQueue::BatchJob": [[61, "class-avogadro-molequeue-batchjob"]], "Class Avogadro::Io::TrrFormat": [[59, "class-avogadro-io-trrformat"]], "Class Avogadro::Io::LammpsTrajectoryFormat": [[53, "class-avogadro-io-lammpstrajectoryformat"]], "Class Avogadro::Io::PoscarFormat": [[58, "class-avogadro-io-poscarformat"]], "Class Avogadro::QtGui::BackgroundFileFormat": [[69, "class-avogadro-qtgui-backgroundfileformat"]], "Class Avogadro::MoleQueue::MoleQueueDialog": [[65, "class-avogadro-molequeue-molequeuedialog"]], "Class Avogadro::Io::FileFormat": [[48, "class-avogadro-io-fileformat"]], "Class Avogadro::QtGui::FileFormatDialog": [[78, "class-avogadro-qtgui-fileformatdialog"]], "Class Avogadro::QtGui::ElementTranslator": [[74, "class-avogadro-qtgui-elementtranslator"]], "Class Avogadro::QtGui::InterfaceScript": [[82, "class-avogadro-qtgui-interfacescript"]], "Class Avogadro::QtGui::RWMolecule": [[95, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::HydrogenTools": [[81, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtGui::ExtensionPlugin": [[75, "class-avogadro-qtgui-extensionplugin"]], "Class Avogadro::QtGui::MoleculeModel": [[86, "class-avogadro-qtgui-moleculemodel"]], "Class Avogadro::QtGui::PeriodicTableView": [[89, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::InterfaceWidget": [[83, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::PeriodicTableScene": [[88, "class-avogadro-qtgui-periodictablescene"]], "Class Avogadro::QtGui::ExtensionPluginFactory": [[76, "class-avogadro-qtgui-extensionpluginfactory"]], "Class Avogadro::QtGui::MeshGenerator": [[84, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::FileBrowseWidget": [[77, "class-avogadro-qtgui-filebrowsewidget"]], "Class Avogadro::QtGui::ElementDetail": [[72, "class-avogadro-qtgui-elementdetail"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[80, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QtGui::PersistentBond": [[91, "class-avogadro-qtgui-persistentbond"]], "Class Avogadro::QtGui::GenericHighlighter": [[79, "class-avogadro-qtgui-generichighlighter"]], "Class Avogadro::QtGui::ElementItem": [[73, "class-avogadro-qtgui-elementitem"]], "Class Avogadro::QtGui::RWBond": [[94, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::MultiViewWidget": [[87, "class-avogadro-qtgui-multiviewwidget"]], "Class Avogadro::QtGui::PythonScript": [[92, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::PersistentAtom": [[90, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QtGui::Molecule": [[85, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::RWAtom": [[93, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::Core::Variant": [[42, "class-avogadro-core-variant"]], "Class Avogadro::Core::SymbolAtomTyper": [[40, "class-avogadro-core-symbolatomtyper"]], "Class Avogadro::Core::Mutex": [[31, "class-avogadro-core-mutex"]], "Class Avogadro::Core::SharedMutex": [[36, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Core::Molecule": [[28, "class-avogadro-core-molecule"]], "Class Avogadro::Core::SlaterSetTools": [[38, "class-avogadro-core-slatersettools"]], "Class Avogadro::Core::VariantMap": [[43, "class-avogadro-core-variantmap"]], "Class Avogadro::Core::NameAtomTyper": [[32, "class-avogadro-core-nameatomtyper"]], "Class Avogadro::Core::MoleculeSerializer": [[30, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Core::SlaterSet": [[37, "class-avogadro-core-slaterset"]], "Class Avogadro::Core::MoleculeDeserializer": [[29, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Io::CmlFormat": [[46, "class-avogadro-io-cmlformat"]], "Class Avogadro::Core::SpaceGroups": [[39, "class-avogadro-core-spacegroups"]], "Class Avogadro::Core::Mesh": [[27, "class-avogadro-core-mesh"]], "Class Avogadro::Core::GaussianSetTools": [[25, "class-avogadro-core-gaussiansettools"]], "Class Avogadro::Io::CjsonFormat": [[45, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Core::ResidueData": [[34, "class-avogadro-core-residuedata"]], "Class Avogadro::Io::DcdFormat": [[47, "class-avogadro-io-dcdformat"]], "Class Avogadro::Core::Residue": [[33, "class-avogadro-core-residue"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[44, "class-avogadro-core-internal-arrayrefcontainer"]], "Class Avogadro::Core::GaussianSet": [[24, "class-avogadro-core-gaussianset"]], "Class Avogadro::Core::UnitCell": [[41, "class-avogadro-core-unitcell"]], "Class Avogadro::Core::RingPerceiver": [[35, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::Graph": [[26, "class-avogadro-core-graph"]], "Drawing Molecules": [[200, "drawing-molecules"]], "Creating Carbon Dioxide": [[200, "creating-carbon-dioxide"]], "Making Selections": [[203, "making-selections"]], "Insert Molecular Fragments": [[196, "insert-molecular-fragments"]], "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"]], "Getting Started": [[201, "getting-started"], [201, null]], "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"]], "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"]], "Importing Molecules by Name": [[194, "importing-molecules-by-name"]], "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"]], "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"]], "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"]], "Introduction to Molecular Mechanics": [[214, "introduction-to-molecular-mechanics"]], "UFF": [[214, "uff"]], "MMFF94(s)": [[214, "mmff94-s"]], "GAFF": [[214, "gaff"]], "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"]], "Optimizing Geometry": [[215, "optimizing-geometry"]], "Optimization": [[215, null]], "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"]], "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"]], "Example": [[213, "example"]], "Optimizations": [[213, "optimizations"]], "Example cont.": [[213, "example-cont"]], "Display Types": [[199, "display-types"], [199, null]], "Introduction": [[202, "introduction"]], "Opening a File": [[202, "opening-a-file"]], "Navigation": [[202, "navigation"]], "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"]], "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"]], "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"]], "Building with SMILES": [[192, "building-with-smiles"]], "Building Molecules": [[195, "building-molecules"], [195, null]], "Align Tool": [[216, "align-tool"]], "Viewing Electrostatic Potential Maps": [[229, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[229, "changing-surface-settings"]], "Auto-Optimize Tool": [[217, "auto-optimize-tool"]], "Force Fields & Algorithms": [[217, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[217, "fixing-ignoring-selections"]], "Selection Tool": [[225, "selection-tool"]], "What\u2019s New in Avogadro 2": [[232, "whats-new-in-avogadro-2"]], "Naming a Molecule": [[227, "naming-a-molecule"]], "Auto-Rotate Tool": [[218, "auto-rotate-tool"]], "Using QTAIM (Atoms in Molecules) Analysis": [[228, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[228, "start-with-a-wfn-file"]], "Tools": [[221, "tools"], [221, null]], "Release Notes v1.94.0": [[239, "release-notes-v1-94-0"]], "Features": [[239, "features"], [235, "features"]], "\ud83d\udc0d Python Improvements": [[239, "python-improvements"]], "Viewing Vibrations": [[231, "viewing-vibrations"]], "Tutorials": [[226, "tutorials"], [226, null]], "Interface Changes": [[233, "interface-changes"]], "Version History": [[238, "version-history"], [238, null]], "Measure Tool": [[223, "measure-tool"]], "Navigate Tool": [[224, "navigate-tool"]], "Manipulate Tool": [[222, "manipulate-tool"]], "Install": [[237, "install"], [235, "install"]], "Building Source Code": [[236, "building-source-code"]], "Cloning Repositories": [[236, "cloning-repositories"]], "Updating": [[236, "updating"]], "Prerequisites": [[236, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[236, "debian-based-distribution-or-ubuntu"]], "Building": [[236, "building"]], "Finding Qt, Windows Generators": [[236, "finding-qt-windows-generators"]], "Normal Development": [[236, "normal-development"]], "Build Tree Layout": [[236, "build-tree-layout"]], "Running Executables": [[236, "running-executables"]], "Building Packages": [[236, "building-packages"]], "Draw Tool": [[220, "draw-tool"]], "1. Creating a Molecule": [[220, "creating-a-molecule"]], "2.": [[220, "id1"]], "3.": [[220, "id2"]], "4.": [[220, "id3"]], "5.": [[220, "id4"]], "6.": [[220, "id5"]], "7.": [[220, "id6"]], "8.": [[220, "id7"]], "9.": [[220, "id8"]], "Bond-Centric Manipulate Tool": [[219, "bond-centric-manipulate-tool"]], "Starting with the basics:": [[219, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[219, "adjusting-bonds-and-torsion-angles"]], "Resources": [[235, "resources"]], "Connecting with the Avogadro community": [[235, "connecting-with-the-avogadro-community"]], "Major New Features": [[234, "major-new-features"]], "Speed and Stability": [[234, "speed-and-stability"]], "Rendering": [[234, "rendering"]], "New real-time shadows and depth effects": [[234, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose contact\u201d rendering": [[234, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[234, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon / ribbon styles for proteins": [[234, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[234, "layers"]], "Symmetry Properties": [[234, "symmetry-properties"]], "Template Tool": [[234, "template-tool"]], "Solvent Accessible and Solvent Excluded Surfaces": [[234, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible Electrostatics Models": [[234, "flexible-electrostatics-models"]], "New Analysis Tools": [[234, "new-analysis-tools"]], "Python Commands / Plugins": [[234, "python-commands-plugins"]], "Python Scripting and Jupyter Integration": [[234, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[234, "new-and-updated-interfaces-to-external-programs"]], "Viewing Molecular Orbitals": [[230, "viewing-molecular-orbitals"]], "Configure": [[230, "configure"]], "Building DNA or RNA": [[191, "building-dna-or-rna"]], "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"]], "Building a Peptide": [[189, "building-a-peptide"]], "Making a Crystal Surface Slab": [[181, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[181, "import-the-appropriate-crystal-structure"]], "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"]], "Table of contents": [[180, "table-of-contents"]], "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 a Supercell": [[188, "building-a-supercell"]], "Creating a Surface": [[188, "creating-a-surface"]], "Script Plugins": [[174, "script-plugins"], [161, "script-plugins"]], "Scaling Crystal Cell Volume": [[187, "scaling-crystal-cell-volume"]], "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"]], "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"]], "Perceiving Crystall Symmetry": [[183, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[183, "open-a-crystal-file"]], "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"]], "Building Materials": [[184, "building-materials"], [184, null]], "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"]], "VTK Classes": [[177, "vtk-classes"]], "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"]], "Reducing Crystals to a Primitive Unit Cell": [[186, "reducing-crystals-to-a-primitive-unit-cell"]], "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"]], "Building Carbon Nanotubes": [[190, "building-carbon-nanotubes"]], "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"]], "Building a Polymer Unit Cell": [[182, "building-a-polymer-unit-cell"]], "Core Classes": [[160, "core-classes"]], "QtGui Classes": [[164, "qtgui-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::Rendering::Visitor": [[145, "class-avogadro-rendering-visitor"]], "Class Avogadro::TypeTraits": [[147, "class-avogadro-typetraits"]], "Class Avogadro::Rendering::VolumeGeometry": [[146, "class-avogadro-rendering-volumegeometry"]], "Class Avogadro::TypeTraits< unsigned int >": [[154, "class-avogadro-typetraits-unsigned-int"]], "Class List": [[159, "class-list"]], "Class Avogadro::TypeTraits< unsigned short >": [[155, "class-avogadro-typetraits-unsigned-short"]], "Class Avogadro::TypeTraits< int >": [[151, "class-avogadro-typetraits-int"]], "Class Avogadro::TypeTraits< float >": [[150, "class-avogadro-typetraits-float"]], "Avogadro Remote Procedure Call (RPC)": [[166, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[166, "rpc-protocol"]], "Methods": [[166, "methods"]], "Class vtkAvogadroActor": [[158, "class-vtkavogadroactor"]], "Class Avogadro::TypeTraits< unsigned char >": [[153, "class-avogadro-typetraits-unsigned-char"]], "Develop": [[161, "develop"]], "External Scripting": [[161, "external-scripting"]], "Libraries": [[161, "libraries"]], "Main Classes": [[161, "main-classes"]], "Class Avogadro::TypeTraits< char >": [[148, "class-avogadro-typetraits-char"]], "Class Avogadro::Rendering::VRMLVisitor": [[144, "class-avogadro-rendering-vrmlvisitor"]], "MoleQueue Classes": [[163, "molequeue-classes"]], "Rendering Classes": [[165, "rendering-classes"]], "Class Avogadro::TypeTraits< short >": [[152, "class-avogadro-typetraits-short"]], "IO Classes": [[162, "io-classes"]], "Class Avogadro::VTK::vtkGLWidget": [[157, "class-avogadro-vtk-vtkglwidget"]], "Class Avogadro::VTK::VtkPlot": [[156, "class-avogadro-vtk-vtkplot"]], "Class Avogadro::TypeTraits< double >": [[149, "class-avogadro-typetraits-double"]], "Class Avogadro::QuantumIO::GaussianCube": [[109, "class-avogadro-quantumio-gaussiancube"]], "Class Avogadro::QtGui::ScenePlugin": [[96, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::Rendering::ArrowGeometry": [[116, "class-avogadro-rendering-arrowgeometry"]], "Class Avogadro::QtGui::ToolPluginFactory": [[101, "class-avogadro-qtgui-toolpluginfactory"]], "Class Avogadro::QtOpenGL::QtTextRenderStrategy": [[105, "class-avogadro-qtopengl-qttextrenderstrategy"]], "Class Avogadro::QtGui::ViewFactory": [[102, "class-avogadro-qtgui-viewfactory"]], "Class Avogadro::QuantumIO::MoldenFile": [[111, "class-avogadro-quantumio-moldenfile"]], "Class Avogadro::QuantumIO::MopacAux": [[112, "class-avogadro-quantumio-mopacaux"]], "Class Avogadro::QuantumIO::GUKBasisSet": [[107, "class-avogadro-quantumio-gukbasisset"]], "Class Avogadro::QtGui::ScenePluginFactory": [[97, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QtOpenGL::GLWidget": [[104, "class-avogadro-qtopengl-glwidget"]], "Class Avogadro::QtGui::ToolPlugin": [[100, "class-avogadro-qtgui-toolplugin"]], "Class Avogadro::Rendering::Camera": [[118, "class-avogadro-rendering-camera"]], "Class Avogadro::Rendering::BufferObject": [[117, "class-avogadro-rendering-bufferobject"]], "Class Avogadro::QuantumIO::GamessukOut": [[108, "class-avogadro-quantumio-gamessukout"]], "Class Avogadro::QuantumIO::GaussianFchk": [[110, "class-avogadro-quantumio-gaussianfchk"]], "Class Avogadro::QuantumIO::NWChemJson": [[113, "class-avogadro-quantumio-nwchemjson"]], "Class Avogadro::QtGui::ScenePluginModel": [[98, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QuantumIO::NWChemLog": [[114, 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Avogadro::Rendering::Shader": [[133, "class-avogadro-rendering-shader"]], "Class Avogadro::Rendering::GeometryNode": [[124, "class-avogadro-rendering-geometrynode"]], "Class Avogadro::Rendering::Sphere": [[135, "class-avogadro-rendering-sphere"]], "Class Avogadro::Rendering::TextLabel2D": [[137, "class-avogadro-rendering-textlabel2d"]], "Class Avogadro::Rendering::SphereGeometry": [[136, "class-avogadro-rendering-spheregeometry"]], "Class Avogadro::Rendering::Primitive": [[131, "class-avogadro-rendering-primitive"]], "Class Avogadro::Rendering::Drawable": [[121, "class-avogadro-rendering-drawable"]], "Class Avogadro::Rendering::TextProperties": [[140, "class-avogadro-rendering-textproperties"]], "Class Avogadro::Rendering::GLRenderer": [[123, "class-avogadro-rendering-glrenderer"]], "Class Avogadro::Rendering::MeshGeometry": [[128, "class-avogadro-rendering-meshgeometry"]], "Class Avogadro::Rendering::Scene": [[132, "class-avogadro-rendering-scene"]], "Class 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\ No newline at end of file