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script](../_static/install-script.png) +![installing script](../../_static/install-script.png) Scripts can also be installed from GitHub repositories through the "Download Plugins…" command: -![plugin download](../_static/plugin-download.png) +![plugin download](../../_static/plugin-download.png) ## Directories @@ -26,7 +26,7 @@ of which is determined by Within this data folder, plugins are found in subdirectories organized by the category of plugin. -![plugin subdirectories](../_static/plugin-directories.png) +![plugin subdirectories](../../_static/plugin-directories.png) Current plugin categories and their respective subdirectories: - Scripts for calculating charges and electrostatic potentials – found in `charges` diff --git a/develop/scripts/install.html b/develop/scripts/install.html index 75c90b1c..a74fef75 100644 --- a/develop/scripts/install.html +++ b/develop/scripts/install.html @@ -495,9 +495,9 @@

Installing Script Plugins#

Scripts can either be installed manually, by dragging to the Avogadro window:

-

installing script

+

installing script

Scripts can also be installed from GitHub repositories through the “Download Plugins…” command:

-

plugin download

+

plugin download

Directories#

Avogadro will look for plugins either as individual files or subdirectories @@ -512,7 +512,7 @@

Directories

+

plugin subdirectories

Current plugin categories and their respective subdirectories:

  • Scripts for calculating charges and electrostatic potentials – found in charges

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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< char >", "Class Avogadro::TypeTraits< double >", "Class Avogadro::TypeTraits< float >", "Class Avogadro::TypeTraits< int >", "Class Avogadro::TypeTraits< short >", "Class Avogadro::TypeTraits< unsigned char >", "Class Avogadro::TypeTraits< unsigned int >", "Class Avogadro::TypeTraits< unsigned short >", "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", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "Coloring Part of a Molecules", "Display Types", "Different Display Styles", "Extensions", "Drawing Molecules", "Getting Started", "Introduction", "Making Selections", "Saving Files", "Guide", "Build Menu", "Edit Menu", "Extensions Menu", "File Menu", "Menus", "Select Menu", "View Menu", "Finding Conformers of Molecules", "Geometry Constraints", "Enabling additional force fields", "Optimizing Geometry", "Introduction to Molecular Mechanics", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "Language", "Align Tool", "Animation Tool", "Auto-Rotate Tool", "Bond-Centric Manipulation Tool", "Draw Tool", "Tools", "Manipulation Tool", "Measure Tool", "Navigation Tool", "Auto-Optimize Tool", "Selection Tool", "Template Tool", "Tutorials", "Naming a Molecule", "Using QTAIM (Atoms in Molecules) Analysis", "Viewing Electrostatic Potential Maps", "Viewing Molecular Orbitals", "Viewing Vibrations", "What\u2019s New in Avogadro 2", "Interface Changes", "Major New Features", "Install", "Building Source Code", "Install", "Version History", "Avogadro 0.1.0", "Avogadro 0.2.0", "Avogadro 0.6.0", "Avogadro 0.6.1", "Avogadro 0.8.0", "Avogadro 0.8.1", "Avogadro 0.9.0", "Avogadro 0.9.1", "Avogadro 0.9.2", "Avogadro 0.9.3", "Avogadro 0.9.4", "Avogadro 0.9.5", "Avogadro 0.9.6", "Avogadro 0.9.7", "Avogadro v0.9.8", "Avogadro v0.9.9", "Avogadro 1.0.0", "Avogadro v1.0.1", "Avogadro v1.0.2", "Avogadro v1.0.3", "Avogadro v1.1.0", "Avogadro v1.1.1", "Avogadro 1.2.0", "Avogadro v1.94.0", "Avogadro 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179, 182, 183, 187, 188, 189, 192, 193, 205, 207, 209, 211, 217, 218, 220, 224, 241, 246, 248, 251, 257, 259, 262, 263, 264, 265, 284, 285, 290, 292], "clang": [1, 289], "tool": [1, 26, 39, 76, 101, 102, 105, 160, 165, 181, 183, 186, 190, 191, 197, 207, 209, 211, 212, 214, 223, 255, 256, 258, 262, 263, 264, 265, 266, 267, 268, 270, 273, 279, 285, 287, 288, 290, 292, 296, 300, 303, 304], "2": [1, 5, 16, 18, 20, 29, 63, 66, 83, 85, 133, 143, 160, 161, 167, 170, 174, 177, 181, 183, 186, 191, 194, 209, 213, 219, 222, 237, 241, 244, 256, 257, 258, 259, 261, 264, 271, 272, 273, 279, 281, 282, 283, 285, 288, 289, 291, 292, 293, 294, 300, 301, 302, 303], "space": [1, 20, 22, 23, 26, 28, 29, 39, 40, 52, 96, 147, 160, 161, 170, 174, 182, 184, 186, 187, 188, 189, 213, 221, 243, 264, 273, 282, 284, 288, 290, 292, 299], "ar": [1, 3, 4, 6, 7, 14, 15, 16, 19, 22, 24, 25, 26, 27, 29, 38, 40, 42, 49, 50, 52, 62, 63, 64, 65, 66, 67, 68, 69, 76, 79, 80, 81, 82, 83, 85, 93, 96, 101, 104, 105, 116, 118, 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265, 266, 267, 268, 269, 270, 271, 272, 273, 274], "avoid": [1, 3, 23, 85, 179, 259, 289, 290, 292, 302], "abbrevi": [1, 3], "e": [1, 3, 20, 27, 28, 29, 34, 38, 44, 49, 63, 65, 75, 76, 83, 85, 86, 89, 90, 93, 96, 97, 101, 133, 135, 139, 143, 167, 168, 169, 170, 173, 174, 176, 177, 179, 182, 186, 191, 193, 194, 209, 213, 222, 237, 241, 248, 250, 254, 255, 256, 257, 259, 262, 263, 264, 266, 273, 284, 285, 286, 289, 290, 292], "g": [1, 20, 25, 29, 34, 49, 63, 75, 76, 83, 89, 90, 93, 97, 101, 135, 139, 141, 143, 160, 161, 167, 168, 169, 170, 173, 174, 176, 177, 179, 182, 191, 193, 194, 209, 213, 222, 241, 248, 250, 254, 256, 257, 259, 262, 263, 266, 273, 284, 285, 290, 292], "nmbr": 1, "where": [1, 3, 19, 23, 24, 25, 27, 28, 38, 63, 73, 74, 83, 105, 162, 167, 171, 172, 174, 179, 184, 195, 211, 221, 226, 248, 252, 259, 282, 290, 302], "possibl": [1, 5, 22, 23, 50, 85, 172, 179, 213, 214, 259, 262, 263, 266, 267, 272, 290, 295], "singl": [1, 18, 29, 52, 63, 65, 67, 71, 83, 85, 96, 117, 143, 174, 191, 192, 205, 209, 212, 247, 276, 278, 281, 289, 295], "fine": [1, 63, 83, 174, 265, 278], "counter": [1, 63, 83, 93], "temporari": [1, 170], "etc": [1, 6, 18, 25, 29, 38, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 97, 101, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 121, 134, 135, 137, 143, 158, 162, 169, 170, 171, 174, 177, 207, 211, 213, 217, 248, 250, 251, 254, 256, 257, 258, 259, 262, 263, 264, 265, 268, 282, 285, 290, 296], "purpos": [1, 3, 5, 52, 66, 116, 127, 137, 168, 179, 217], "obviou": 1, "wait": [1, 65, 68, 93], "until": [1, 8, 65, 66, 215, 246, 269, 270, 271, 272, 273, 274, 275, 276, 277, 299], "don": [1, 3, 69, 246, 286, 290, 292], "t": [1, 3, 8, 9, 21, 38, 43, 45, 69, 130, 143, 148, 179, 184, 186, 194, 205, 217, 246, 279, 286, 287, 290, 292], "unus": [1, 16, 25, 38], "ones": 1, "around": [1, 6, 16, 23, 32, 37, 64, 66, 70, 186, 188, 191, 197, 207, 211, 223, 243, 257, 296, 301], "incorrect": [1, 286, 289, 290, 292], "int": [1, 3, 13, 16, 18, 19, 22, 23, 25, 26, 28, 29, 34, 35, 38, 39, 42, 43, 45, 49, 52, 62, 63, 66, 68, 69, 73, 74, 75, 76, 80, 82, 83, 85, 86, 87, 89, 90, 93, 96, 99, 105, 106, 108, 119, 124, 128, 129, 135, 141, 142, 143, 159, 160, 161, 172], "f": [1, 25, 38, 71, 88, 108, 122, 135, 137, 139, 158, 160, 161, 170, 179, 226, 284, 286], "correct": [1, 3, 50, 63, 83, 124, 127, 174, 191, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 290, 292, 299], "number": [1, 4, 13, 15, 16, 18, 20, 22, 23, 24, 25, 26, 27, 28, 29, 34, 38, 39, 40, 52, 62, 63, 64, 73, 74, 75, 80, 82, 83, 85, 86, 96, 116, 121, 127, 129, 135, 137, 143, 167, 168, 170, 172, 174, 176, 177, 186, 192, 207, 209, 211, 215, 217, 222, 223, 241, 246, 248, 259, 264, 266, 273, 282, 292, 299], "result": [1, 5, 13, 14, 19, 22, 26, 39, 63, 66, 69, 83, 84, 106, 125, 135, 142, 162, 169, 172, 173, 177, 179, 182, 183, 184, 251, 256, 259, 262, 263, 264, 265, 266, 267, 300, 302, 303, 304], "function": [1, 8, 9, 10, 11, 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23, 24, 25, 26, 27, 28, 29, 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, 156, 158, 159, 286], "place": [1, 6, 40, 50, 73, 74, 172, 174, 179, 184, 207, 216, 217, 221, 237, 245, 246, 256, 258, 259, 265, 282, 297], "insid": [1, 3, 259], "appropri": [1, 5, 12, 17, 52, 63, 75, 83, 169, 171, 174, 176, 177, 209, 211, 259, 288], "m_": 1, "blank": [1, 177, 221], "group": [1, 4, 8, 13, 18, 20, 29, 40, 42, 62, 63, 64, 65, 66, 67, 69, 70, 79, 83, 86, 93, 96, 101, 105, 106, 117, 122, 123, 124, 127, 128, 129, 135, 137, 138, 139, 140, 141, 143, 158, 174, 184, 186, 187, 188, 189, 191, 209, 213, 215, 220, 241, 251, 257, 263, 264, 282, 284, 288, 290, 292, 295, 297, 299], "togeth": [1, 96, 127, 176], "onli": [1, 3, 16, 22, 24, 29, 44, 52, 63, 66, 69, 82, 83, 86, 96, 105, 118, 122, 125, 134, 168, 169, 170, 172, 173, 174, 179, 191, 205, 207, 211, 217, 220, 224, 226, 237, 240, 246, 251, 256, 257, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 287, 288, 289, 290, 301, 304], "after": [1, 29, 49, 52, 63, 64, 66, 69, 83, 90, 118, 169, 170, 177, 182, 186, 187, 188, 189, 191, 195, 197, 205, 209, 215, 217, 218, 223, 241, 242, 243, 248, 252, 254, 263, 285], "befor": [1, 3, 13, 18, 25, 38, 52, 63, 67, 83, 86, 93, 96, 108, 177, 179, 188, 205, 222, 223, 246, 248, 253, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 282, 283, 290, 292], "curli": 1, "wrong": [1, 3, 236, 286], "blah": [1, 63, 83, 177], "explod": 1, "return": [1, 5, 9, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 32, 33, 34, 37, 38, 39, 40, 41, 42, 43, 44, 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, 73, 74, 75, 76, 78, 79, 80, 82, 83, 85, 86, 88, 90, 91, 92, 93, 96, 97, 100, 101, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 119, 121, 122, 124, 125, 127, 128, 129, 130, 135, 137, 143, 159, 168, 171, 172, 215, 250, 297], "5": [1, 15, 40, 42, 63, 83, 96, 160, 161, 177, 186, 259, 261, 274, 279, 289, 290, 293, 296, 303, 304], "For": [1, 3, 6, 16, 20, 24, 52, 62, 96, 135, 162, 168, 170, 171, 172, 173, 174, 177, 179, 183, 189, 192, 207, 214, 216, 217, 220, 221, 223, 224, 240, 243, 244, 246, 248, 259, 296, 301, 303], "pointer": [1, 8, 24, 28, 43, 45, 66, 79, 122, 125, 127, 130, 160, 161], "refer": [1, 8, 13, 18, 43, 45, 64, 66, 67, 68, 79, 80, 86, 91, 92, 104, 105, 116, 118, 119, 121, 125, 127, 135, 137, 143, 158, 160, 161, 171, 179, 223, 246, 266, 287, 292], "between": [1, 15, 23, 24, 27, 29, 42, 43, 44, 85, 86, 96, 167, 172, 173, 176, 182, 183, 207, 217, 223, 244, 246, 248, 268, 290, 292, 299, 301, 304], "type": [1, 3, 8, 9, 10, 11, 13, 14, 16, 18, 19, 21, 22, 23, 25, 26, 29, 33, 34, 38, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 66, 68, 72, 76, 78, 79, 82, 83, 86, 90, 91, 92, 96, 97, 100, 101, 103, 104, 107, 108, 110, 111, 112, 113, 114, 115, 118, 119, 122, 125, 127, 130, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156, 159, 160, 161, 166, 169, 171, 173, 174, 175, 176, 177, 181, 182, 190, 191, 192, 195, 205, 209, 211, 215, 217, 219, 220, 223, 224, 241, 245, 248, 251, 252, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 273, 275, 276, 282, 286, 292, 296], "x": [1, 20, 22, 23, 28, 29, 124, 170, 173, 174, 183, 207, 215, 217, 221, 237, 239, 243, 257, 259, 263, 266, 281, 290, 302], "const": [1, 3, 5, 8, 9, 10, 11, 13, 14, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 33, 34, 35, 36, 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, 73, 74, 76, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 90, 91, 92, 93, 96, 97, 99, 100, 101, 102, 103, 104, 105, 106, 107, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 145, 148, 149, 150, 151, 152, 153, 154, 155, 156, 158, 291], "mystr": 1, "y": [1, 20, 23, 29, 119, 124, 170, 174, 207, 215, 217, 221, 237, 239, 243, 259, 263, 266], "whoah": 1, "surround": [1, 240, 252], "binari": [1, 259, 263, 270, 271, 274, 289], "oper": [1, 8, 13, 14, 18, 21, 22, 28, 29, 34, 35, 42, 43, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 70, 72, 79, 80, 85, 86, 96, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 128, 129, 132, 135, 137, 140, 141, 143, 160, 161, 163, 165, 166, 169, 171, 173, 176, 183, 243], "No": [1, 22, 27, 168, 179, 262, 263, 264, 265, 289], "memoryblock": 1, "malloc": 1, "data": [1, 8, 9, 16, 19, 21, 23, 24, 25, 26, 27, 28, 29, 34, 38, 39, 40, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 68, 76, 83, 85, 86, 87, 93, 96, 99, 101, 106, 107, 108, 110, 111, 112, 113, 114, 115, 118, 133, 135, 142, 143, 147, 158, 160, 161, 164, 165, 167, 168, 172, 173, 176, 181, 196, 216, 219, 220, 251, 256, 257, 274, 284, 285, 299, 300, 302], "size": [1, 8, 19, 21, 27, 28, 44, 52, 85, 116, 118, 121, 135, 137, 143, 160, 161, 166, 182, 183, 207, 221, 267, 285, 290, 299], "reinterpret_cast": [1, 3], "left": [1, 52, 63, 83, 106, 119, 138, 142, 143, 174, 209, 211, 212, 215, 221, 237, 240, 241, 243, 246, 247, 259, 291], "normal": [1, 8, 25, 28, 29, 38, 63, 76, 83, 85, 90, 116, 120, 121, 122, 125, 129, 135, 137, 160, 161, 165, 166, 174, 188, 211], "goe": [1, 5, 63, 83, 174, 259], "same": [1, 13, 18, 22, 27, 52, 62, 64, 128, 129, 168, 179, 205, 221, 226, 237, 240, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 293, 304], "foo": 1, "run": [1, 14, 28, 62, 65, 68, 69, 83, 84, 85, 104, 160, 161, 165, 168, 169, 170, 171, 173, 176, 211, 219, 224, 254, 257, 270, 273, 276, 287, 289, 298], "except": [1, 3, 29, 168, 170, 179, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 290], "implement": [1, 12, 14, 17, 22, 33, 41, 46, 47, 48, 52, 54, 55, 56, 59, 60, 61, 63, 76, 83, 85, 90, 93, 96, 106, 114, 118, 123, 135, 140, 142, 143, 162, 167, 173, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289], "void": [1, 5, 8, 9, 13, 14, 16, 18, 19, 20, 21, 23, 25, 26, 27, 28, 29, 32, 34, 36, 37, 38, 40, 42, 43, 44, 45, 49, 52, 58, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 76, 78, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 96, 97, 99, 101, 104, 105, 106, 108, 109, 111, 113, 115, 116, 117, 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, 145, 146, 158, 159], "myfun": 1, "cout": 1, "suppli": [1, 23, 24, 25, 29, 38, 49, 50, 63, 64, 76, 79, 83, 85, 96, 97, 108, 119, 122, 125, 134, 135, 137, 158, 168, 169, 170, 179, 292], "endl": 1, "bar": [1, 217, 221, 243, 245, 253, 292], "bodi": 1, "condit": [1, 22, 191], "contain": [1, 3, 8, 9, 13, 16, 18, 19, 21, 22, 23, 25, 27, 28, 29, 34, 38, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 66, 68, 69, 71, 76, 79, 83, 87, 88, 91, 92, 93, 96, 99, 105, 107, 110, 111, 112, 113, 114, 115, 116, 118, 121, 125, 127, 131, 133, 135, 137, 143, 145, 147, 159, 160, 161, 168, 169, 170, 172, 173, 174, 176, 222, 224, 237, 259, 281, 289], "more": [1, 3, 5, 25, 28, 38, 49, 63, 76, 83, 86, 96, 104, 105, 106, 116, 121, 124, 127, 135, 137, 162, 169, 173, 174, 175, 176, 179, 191, 205, 207, 209, 211, 212, 217, 220, 221, 223, 224, 226, 243, 246, 247, 248, 252, 257, 258, 262, 263, 264, 265, 266, 267, 268, 270, 271, 272, 273, 274, 275, 276, 277, 278, 285, 286, 289, 290, 302], "one": [1, 3, 5, 14, 16, 20, 23, 25, 27, 28, 38, 49, 63, 76, 79, 83, 86, 96, 116, 118, 121, 135, 137, 169, 174, 179, 182, 183, 191, 192, 193, 207, 211, 217, 221, 223, 236, 237, 240, 243, 248, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 290], "also": [1, 27, 28, 40, 49, 63, 73, 74, 83, 96, 105, 116, 133, 137, 162, 168, 170, 172, 174, 175, 176, 179, 182, 186, 188, 190, 191, 192, 194, 209, 211, 212, 214, 215, 216, 217, 218, 220, 221, 224, 226, 239, 241, 244, 245, 246, 247, 251, 257, 258, 259, 262, 289, 291, 301], "complex": [1, 127, 209, 241, 248, 257, 290], "fals": [1, 5, 15, 16, 22, 25, 26, 28, 29, 32, 37, 38, 39, 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, 76, 83, 85, 86, 96, 97, 101, 105, 107, 110, 111, 112, 113, 114, 115, 122, 125, 127, 130, 135, 160, 165, 168, 170, 172, 174], "0": [1, 5, 9, 11, 14, 15, 16, 19, 20, 22, 24, 27, 29, 40, 42, 44, 49, 63, 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173, 174, 176, 177, 179, 195, 211, 215, 218, 221, 240, 242, 248, 255, 259, 262, 263, 268, 270, 290], "els": [1, 262, 263, 264, 265, 282, 283], "block": [1, 20, 63, 83, 169, 177], "element": [1, 8, 20, 21, 25, 27, 28, 29, 33, 41, 72, 73, 74, 75, 89, 90, 96, 123, 129, 131, 133, 135, 143, 145, 160, 161, 165, 168, 170, 171, 172, 174, 177, 179, 182, 189, 209, 215, 219, 226, 241, 248, 257, 262, 264, 273, 282, 286, 289, 292, 296], "cover": [1, 169, 214, 250], "true": [1, 5, 9, 13, 15, 16, 18, 22, 25, 26, 27, 28, 29, 32, 37, 38, 39, 40, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 65, 66, 67, 68, 69, 70, 76, 83, 85, 86, 91, 92, 93, 96, 97, 101, 105, 107, 108, 110, 111, 112, 113, 114, 115, 122, 125, 127, 130, 135, 143, 160, 165, 168, 169, 170, 171, 172, 177], "b": [1, 2, 4, 20, 22, 27, 29, 42, 48, 54, 60, 86, 92, 96, 106, 141, 160, 161, 170, 174, 179, 192, 288, 290, 292, 299], "empti": [1, 8, 20, 25, 27, 29, 34, 40, 43, 44, 49, 50, 52, 76, 78, 79, 80, 96, 118, 124, 134, 135, 160, 161, 169, 188, 212, 285, 292], "while": [1, 6, 27, 63, 83, 85, 96, 101, 169, 170, 174, 183, 188, 209, 211, 212, 223, 240, 246, 248, 250, 289, 292], "express": [1, 63, 83, 174, 179, 302], "intent": [1, 256], "clearer": 1, "label": [1, 13, 20, 29, 63, 83, 96, 108, 139, 160, 161, 169, 171, 174, 177, 179, 223, 237, 257, 262, 263, 276, 282, 285, 286, 288, 290, 292], "column": [1, 22, 42, 68, 87, 99, 273, 292], "everi": [1, 27, 29, 179, 250], "must": [1, 16, 25, 26, 29, 38, 52, 63, 66, 76, 79, 83, 85, 96, 106, 118, 120, 128, 129, 134, 135, 142, 143, 168, 169, 170, 172, 173, 174, 176, 179, 215, 224, 259], "end": [1, 3, 5, 8, 29, 44, 82, 96, 116, 117, 121, 122, 125, 131, 137, 145, 160, 161, 166, 183, 186, 205, 239, 240, 274], "indic": [1, 20, 23, 27, 28, 29, 63, 64, 66, 68, 69, 76, 79, 82, 83, 86, 96, 104, 105, 116, 129, 135, 137, 168, 169, 170, 172, 173, 174, 176, 177, 179, 182, 186, 221, 223, 240, 248, 264, 266, 287, 292], "omiss": 1, "anoth": [1, 40, 52, 170, 184, 189, 207, 212, 241, 247, 257, 262, 263, 304], "follow": [1, 5, 20, 63, 83, 93, 143, 168, 169, 170, 171, 172, 173, 174, 177, 179, 186, 189, 223, 224, 259, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283], "immedi": [1, 176], "myenum": 1, "drawlin": [1, 117, 160, 166], "point": [1, 5, 23, 42, 44, 64, 65, 72, 79, 84, 85, 105, 116, 119, 121, 122, 125, 129, 133, 135, 137, 138, 139, 141, 168, 171, 186, 215, 221, 248, 251, 259, 265, 289, 290, 292, 293], "vertex": [1, 27, 28, 85, 117, 128, 129, 134, 135, 160, 161, 166, 244], "drawdot": 1, "fall": [1, 4, 285, 286, 288], "default": [1, 16, 20, 24, 25, 26, 28, 29, 34, 38, 49, 52, 63, 65, 76, 79, 83, 96, 97, 105, 119, 128, 129, 133, 134, 139, 143, 169, 171, 174, 177, 192, 207, 209, 211, 213, 221, 222, 236, 237, 241, 246, 253, 257, 262, 263, 265, 275, 279, 290, 292], "drawdefault": 1, "shorter": 1, "insert": [1, 8, 29, 63, 83, 160, 161, 169, 177, 181, 182, 186, 190, 191, 192, 193, 196, 219, 243, 257, 267, 268, 269, 270, 271, 272, 273, 282, 285, 286, 288, 290, 292, 293], "necessari": [1, 3, 8, 97, 179, 221, 224, 243, 246], "comma": [1, 168, 170], "go": [1, 5, 76, 82, 101, 192, 194, 205, 223, 224, 236, 243, 246, 259, 263], "broken": [1, 273], "begin": [1, 8, 44, 85, 96, 106, 131, 142, 145, 160, 161, 166, 209, 212, 240, 241, 252, 254], "new": [1, 3, 5, 6, 7, 8, 13, 18, 27, 28, 29, 34, 40, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 67, 69, 76, 80, 82, 83, 90, 93, 96, 101, 103, 106, 107, 110, 111, 112, 113, 114, 115, 128, 129, 142, 159, 160, 167, 170, 172, 173, 175, 178, 181, 182, 190, 191, 197, 209, 211, 213, 214, 215, 219, 220, 224, 241, 243, 246, 253, 256, 262, 284, 285, 286, 288, 289, 290, 292, 293], "verylongexpress": 1, "anotherevenlongerexpress": 1, "justwhenyouthoughtitcouldntgetlong": 1, "dosometh": [1, 5], "eigen": [1, 4, 29, 38, 108, 119, 135, 259, 278, 292], "vector3d": [1, 108], "posit": [1, 8, 13, 15, 22, 23, 26, 29, 39, 82, 85, 96, 116, 119, 120, 126, 133, 135, 136, 137, 139, 160, 161, 166, 186, 190, 191, 215, 221, 237, 243, 257, 276, 297, 302, 304], "currentposit": 1, "offset": [1, 85, 135, 160, 165], "reimplement": [1, 65, 105], "method": [1, 5, 13, 18, 22, 24, 29, 43, 49, 52, 63, 64, 66, 68, 76, 79, 83, 85, 86, 91, 92, 96, 97, 101, 103, 105, 118, 119, 135, 159, 168, 170, 174, 225, 226, 257, 285, 288, 290, 292, 295], "do": [1, 3, 13, 18, 85, 96, 123, 126, 131, 135, 145, 146, 172, 173, 179, 184, 191, 209, 211, 224, 241, 259, 262, 263, 268, 282, 283, 285, 290, 293, 296], "put": [1, 257, 290], "discourag": 1, "prefix": [1, 13, 18, 63, 79, 83, 173, 176, 177, 259], "clear": [1, 8, 14, 27, 28, 29, 43, 44, 49, 63, 83, 85, 87, 90, 99, 105, 116, 117, 121, 122, 126, 127, 128, 129, 133, 137, 140, 158, 160, 161, 163, 165, 166, 183, 212, 219, 247, 264, 267, 285], "being": [1, 3, 16, 25, 28, 49, 85, 91, 92, 105, 121, 125, 158, 159, 207, 240, 245, 246, 259, 267, 292, 301], "all": [1, 4, 5, 6, 8, 9, 13, 22, 23, 24, 25, 27, 28, 29, 42, 49, 50, 52, 63, 66, 69, 79, 82, 83, 90, 93, 96, 100, 104, 105, 122, 125, 127, 128, 129, 130, 133, 144, 146, 160, 162, 163, 166, 169, 172, 174, 176, 179, 182, 184, 194, 205, 207, 209, 212, 215, 219, 223, 226, 236, 237, 240, 241, 243, 247, 248, 251, 253, 255, 256, 258, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 279, 280, 281, 282, 286, 287, 296, 299], "cpp": [1, 85], "extens": [1, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 77, 79, 83, 107, 110, 111, 112, 113, 114, 115, 162, 167, 168, 169, 170, 173, 174, 181, 183, 207, 209, 219, 220, 223, 224, 236, 241, 246, 251, 252, 258, 262, 263, 264, 265, 266, 267, 268, 270, 271, 272, 278, 279, 285, 288, 289, 290], "h": [1, 3, 5, 20, 25, 50, 62, 64, 65, 66, 67, 68, 69, 72, 75, 77, 79, 83, 84, 90, 93, 99, 106, 108, 116, 117, 119, 121, 123, 126, 128, 142, 160, 161, 162, 168, 174, 179, 184, 186, 219, 226, 263, 284, 285, 289, 292, 293, 295, 300, 302, 304], "As": [1, 7, 167, 169, 190, 207, 219, 244, 248, 250, 256, 259, 285, 288], "feel": [1, 258], "free": [1, 52, 105, 169, 174, 179, 209, 214, 241, 258, 259], "look": [1, 3, 50, 119, 171, 172, 176, 184, 209, 211, 221, 257, 259, 262, 263, 266], "bad": 1, "yunu": [2, 4], "ak": [2, 4], "ahmad": [2, 4], "abdolmaleki": [2, 4], "acun": [2, 4], "robert": [2, 4], "adam": [2, 4, 22], "adarsh": [2, 4, 48, 54, 60], "aditya": [2, 4], "niskala": [2, 4], "airaha": [2, 4], "alex": [2, 4, 285, 290], "bryce": [2, 4], "anderson": [2, 4], "andre870": [2, 4, 285], "hub": [2, 4, 285], "patrick": [2, 4, 59], "averi": [2, 4, 59], "ty": [2, 4], "balduf": [2, 4], "heiko": [2, 4], "becker": [2, 4], "eric": [2, 4, 282], "berquist": [2, 4, 285, 290], "ludovico": [2, 4], "besana": [2, 4], "nathan": [2, 4], "bonnemain": [2, 4], "brohovski": [2, 4], "libor": [2, 4], "bukata": [2, 4], "andi": [2, 4], "chandler": [2, 4], "guillaum": [2, 4], "charifi": [2, 4], "yuri": [2, 4], "chornoivan": [2, 4], "christian": [2, 4], "clauss": [2, 4], 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32, 37, 38, 39, 47, 49, 50, 56, 71, 76, 77, 85, 87, 88, 90, 98, 99, 103, 105, 114, 118, 119, 121, 122, 123, 124, 125, 126, 127, 129, 130, 133, 134, 135, 137, 144, 146, 147, 159], "chri": [2, 4], "harri": [2, 4], "andr\u00e9": [2, 4], "henao": [2, 4], "brenton": [2, 4], "horn": [2, 4], "geoff": [2, 4, 75, 267], "hutchison": [2, 4, 75, 176, 214], "takaki": [2, 4], "iekura": [2, 4], "milo": [2, 4], "ivir": [2, 4], "johansson": [2, 4, 284], "bert": [2, 4], "de": [2, 4, 246], "jong": [2, 4], "da": [2, 4], "jott": [2, 4], "xavier": [2, 4], "jouvenot": [2, 4], "gustavo": [2, 4], "sousa": [2, 4], "jr": [2, 4], "atharva": [2, 4, 291], "kanherkar": [2, 4, 291], "eisuk": [2, 4, 286, 290, 292], "kawashima": [2, 4, 286, 290, 292], "brad": [2, 4], "king": [2, 4], "kovalevartem": [2, 4, 285], "anubhav": [2, 4], "kumar": [2, 4, 58], "karol": [2, 4], "m": [2, 4, 12, 13, 17, 18, 25, 36, 38, 42, 65, 78, 91, 92, 94, 95, 96, 179, 188, 191], "langner": [2, 4], "justin": [2, 4], "lecher": [2, 4], "maxim": 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"adrea": [2, 4], "snow": [2, 4], "stefanbruen": [2, 4, 290], "sturmlechn": [2, 4], "tanuj": [2, 4, 58], "kavin": [2, 4, 285], "teenakul": [2, 4, 285], "suraj": [2, 4], "thakur": [2, 4], "tiborgi": [2, 4, 289], "konstantin": [2, 4], "tokarev": [2, 4], "regen": [2, 4], "tsai": [2, 4], "tsuki": [2, 4], "\u00f6mer": [2, 4], "fad\u0131l": [2, 4], "usta": [2, 4, 289], "shiv": [2, 4], "upadhyai": [2, 4], "allison": [2, 4, 52, 61, 101, 102], "vacanti": [2, 4, 52, 61, 101, 102], "tim": [2, 4, 116], "vandermeersch": [2, 4, 116], "verytastytomato": [2, 4, 285], "br\u00e1": [2, 4], "washington": [2, 4], "oskar": [2, 4], "weser": [2, 4], "raymond": [2, 4], "wooninck": [2, 4], "lihan": [2, 4], "zhu": [2, 4], "zulfikar": [2, 4], "alexrsoar": [2, 4, 286], "angrybird87": [2, 4], "atharrrva15": [2, 4, 291], "balducci": [2, 4, 290], "crlambda": [2, 4, 285], "c\u03b1\u03b5s\u03b1\u027e": [2, 4], "danialk03": [2, 4, 286], "dnandz": [2, 4, 285], "dtels": [2, 4, 290], "dvermd": [2, 4, 285], "ejatjon": [2, 4, 288], "zero": [2, 4, 22, 24, 29, 63, 80, 83, 96, 119, 170, 174, 177, 239, 248, 290], "hgokhanb": [2, 4, 290], "joanavieira8": [2, 4, 285], "koffevar": [2, 4, 285], "matterhorn103": [2, 4, 289, 290, 292], "mirosnik1": [2, 4, 285], "mrmrcl": [2, 4, 287], "nbehrnd": [2, 4, 290, 292], "nicolazanna": [2, 4, 290], "octyc": [2, 4, 288], "ovari": [2, 4, 287, 288, 289, 290, 291, 292], "research11111": [2, 4, 292], "serk": [2, 4], "simmon": [2, 4, 290], "tiagomalho": [2, 4, 285], "tictactoe101": [2, 4, 290], "udopton": [2, 4, 285], "urkawa": [2, 4, 288], "vamsibarnala": [2, 4, 290], "victordargallo": [2, 4], "wb957": [2, 4], "weblat": [2, 4, 7, 285, 286, 287, 288, 289, 290, 291, 292], "willow88": [2, 4, 285], "xyz": [2, 4, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 107, 110, 111, 112, 113, 114, 115, 168, 169, 170, 173, 211, 213, 256, 285, 292], "yavgech": [2, 4, 285], "freebsd": [2, 4, 260], "ond\u0159ej": [2, 4], "\u010dert\u00edk": [2, 4], "assert": [3, 179], "product": [3, 205, 302], "never": [3, 170, 179, 280], "crash": [3, 63, 83, 169, 174, 255, 257, 263, 264, 265, 266, 267, 269, 279, 280, 286, 288, 289, 290, 291, 292], "prefer": [3, 50, 63, 83, 135, 168, 172, 174, 193, 215, 217, 222, 262, 263, 269, 270, 289], "solut": [3, 278], "from": [3, 4, 8, 16, 19, 22, 23, 24, 25, 27, 28, 29, 30, 31, 34, 38, 40, 44, 49, 50, 52, 62, 63, 66, 68, 69, 70, 76, 79, 82, 83, 84, 85, 86, 91, 92, 96, 101, 105, 108, 116, 117, 119, 121, 122, 125, 127, 128, 129, 130, 135, 137, 138, 139, 157, 159, 162, 167, 169, 170, 172, 173, 174, 175, 176, 177, 179, 181, 182, 183, 184, 187, 188, 190, 191, 193, 196, 205, 207, 209, 211, 214, 216, 217, 218, 221, 223, 224, 237, 239, 240, 241, 243, 248, 251, 252, 253, 254, 255, 257, 258, 259, 260, 262, 263, 264, 265, 266, 267, 268, 269, 272, 273, 274, 276, 282, 284, 285, 286, 287, 288, 289, 290, 291, 292, 295, 296, 301], "librari": [3, 6, 52, 104, 143, 176, 182, 248, 259, 262, 263, 264, 265, 266, 268, 274, 278, 282, 284, 286, 290, 292], "over": [3, 183, 187, 193, 194, 197, 213, 242, 246, 248, 250, 255, 257, 262, 266, 269, 270, 271, 272, 273, 279, 280, 281, 282, 284, 285, 286], "boost": [3, 259, 268], "depend": [3, 4, 106, 172, 182, 207, 217, 246, 259, 265, 285, 293, 301], "In": [3, 7, 28, 63, 83, 85, 169, 172, 174, 179, 183, 186, 209, 213, 214, 224, 241, 251, 256, 257, 259, 260, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 278, 282, 293], "11": [3, 32, 179, 183, 283], "17": [3, 37, 259, 277], "offer": [3, 4, 96, 174, 179, 211, 214, 258, 262], "avo_overrid": 3, "avo_fin": 3, "defin": [3, 42, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 83, 88, 107, 110, 111, 112, 113, 114, 115, 116, 122, 137, 141, 142, 143, 169, 171, 174, 179, 182, 183, 186, 215, 248, 257], "overrid": [3, 25, 29, 33, 38, 41, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 72, 73, 74, 76, 77, 78, 80, 83, 84, 85, 86, 87, 88, 89, 90, 93, 96, 97, 98, 99, 100, 101, 105, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 121, 123, 125, 126, 127, 128, 129, 131, 137, 138, 139, 140, 144, 145, 147, 159, 174, 289], "minim": [3, 63, 83, 141, 174, 191], "third": [3, 183, 259, 270], "parti": [3, 179, 259, 279], "think": [3, 168, 258, 295], "carefulli": [3, 76], "ad": [3, 7, 25, 27, 29, 34, 38, 49, 62, 63, 82, 83, 86, 103, 121, 125, 127, 128, 129, 160, 165, 177, 189, 190, 191, 207, 209, 224, 241, 248, 250, 257, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 280, 282, 283, 285, 290, 292], "templat": [3, 7, 8, 9, 10, 13, 14, 18, 21, 43, 45, 63, 65, 66, 69, 83, 91, 92, 118, 130, 135, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156, 174, 209, 241, 242, 286, 290, 292], "thei": [3, 5, 6, 7, 14, 52, 63, 65, 83, 85, 116, 137, 174, 176, 177, 179, 186, 190, 226, 246, 248, 259], "sens": [3, 69], "form": [3, 15, 27, 84, 96, 105, 128, 168, 169, 170, 173, 174, 179, 205, 223, 226, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 286, 288, 289, 292, 295, 302], "core": [3, 4, 5, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 70, 83, 85, 86, 96, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 122, 124, 125, 128, 129, 135, 137, 140, 143, 158, 160, 162, 174, 255, 268, 288], "someth": [3, 85, 101, 171, 211, 214, 236], "declar": [3, 5, 170, 290], "myclass": 3, "file": [3, 5, 6, 7, 16, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 65, 69, 70, 76, 78, 79, 93, 107, 110, 111, 112, 113, 114, 115, 131, 145, 160, 162, 163, 164, 167, 168, 170, 174, 175, 176, 181, 182, 185, 186, 187, 189, 195, 196, 205, 207, 210, 216, 217, 219, 220, 248, 249, 253, 254, 256, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 282, 285, 286, 288, 289, 290, 291, 292], "special": [3, 76, 101, 179, 292], "first": [3, 8, 20, 23, 24, 25, 28, 29, 45, 52, 63, 66, 69, 80, 83, 85, 86, 96, 105, 128, 129, 143, 169, 170, 174, 183, 188, 211, 217, 220, 237, 252, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 289, 292, 295], "gener": [3, 5, 7, 14, 20, 21, 24, 25, 28, 29, 40, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 82, 84, 85, 93, 96, 104, 105, 107, 110, 111, 112, 113, 114, 115, 140, 142, 158, 162, 169, 175, 176, 177, 181, 182, 189, 191, 209, 212, 219, 220, 221, 226, 241, 246, 255, 257, 262, 263, 264, 265, 266, 267, 268, 272, 280, 282, 283, 284, 285, 286, 287, 288, 289, 290, 292, 295], "myapihead": 3, "our": [3, 4, 7, 116, 117, 121, 122, 125, 127, 128, 129, 130, 137, 138, 139, 168, 179, 184, 191, 258, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 279, 280, 281, 302], "molecul": [3, 12, 13, 14, 15, 16, 17, 18, 20, 22, 23, 26, 28, 33, 34, 36, 39, 40, 41, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 70, 72, 76, 82, 87, 91, 92, 96, 97, 101, 104, 105, 107, 110, 111, 112, 113, 114, 115, 122, 132, 158, 160, 161, 162, 165, 166, 167, 168, 169, 170, 172, 178, 181, 182, 183, 192, 193, 197, 210, 211, 212, 213, 215, 216, 219, 220, 223, 225, 226, 237, 239, 240, 241, 243, 245, 246, 247, 248, 249, 252, 254, 255, 256, 257, 258, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 280, 282, 284, 285, 286, 288, 290, 292, 293, 295, 296, 297, 298, 299, 301, 302, 303, 304], "differ": [3, 6, 23, 29, 43, 44, 86, 100, 176, 177, 179, 181, 209, 213, 224, 226, 241, 251, 256, 257, 262, 263, 264, 265, 266, 267, 293, 299, 300, 301], "modul": [3, 171, 176, 224, 257, 259, 291], "qtcore": 3, "qstring": [3, 5, 62, 63, 64, 65, 66, 68, 69, 70, 75, 76, 78, 79, 80, 81, 83, 84, 88, 93, 96, 97, 100, 101, 102, 103, 105, 109], "vector": [3, 8, 19, 21, 22, 23, 25, 27, 28, 29, 34, 35, 36, 38, 40, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 82, 85, 96, 107, 108, 110, 111, 112, 113, 114, 115, 118, 119, 121, 125, 135, 143, 183, 184, 254, 262, 263, 264, 265, 266, 267], "stl": [3, 8], "avogadrorenderingexport": 3, "denot": [3, 122, 130], "_p": 3, "qtgui": [3, 29, 63, 64, 65, 104, 105, 158, 160, 162], "instead": [3, 40, 76, 168, 169, 170, 248, 256, 289, 292], "qdialog": [3, 64, 66, 72], "nest": [3, 191], "everyth": [3, 216, 220, 237], "molequeu": [3, 5, 83, 160, 167, 174, 259, 285], "mongochem": [3, 290], "most": [3, 16, 62, 63, 73, 74, 76, 79, 83, 101, 126, 127, 165, 169, 174, 179, 211, 214, 215, 217, 221, 226, 246, 251, 252, 257, 259, 278, 282, 283], "overspecifi": 3, "doesn": [3, 194, 205, 246], "signal": [3, 5, 62, 67, 68, 69, 70, 71, 76, 78, 83, 85, 86, 87, 88, 89, 90, 93, 96, 97, 99, 101, 104, 105, 158], "slot": [3, 62, 63, 64, 66, 67, 69, 70, 72, 76, 78, 83, 86, 87, 88, 89, 90, 93, 96, 99, 101, 104, 105, 158], "moc": 3, "often": [3, 184, 226], "littl": 3, "help": [3, 4, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 107, 110, 111, 112, 113, 114, 115, 162, 168, 170, 173, 214, 215, 226, 252, 256, 258, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 286, 288, 289, 292, 301], "specif": [3, 12, 17, 20, 29, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 101, 107, 110, 111, 112, 113, 114, 115, 160, 161, 172, 173, 174, 183, 205, 217, 220, 223, 226, 239, 240, 246, 252, 267, 285, 290], "symbol": [3, 20, 24, 40, 41, 73, 74, 160, 161, 174, 209, 241, 273, 279, 288, 290, 292], "static_cast": 3, "dynamic_cast": [3, 130], "const_cast": 3, "deriv": [3, 16, 21, 22, 26, 39, 49, 86, 101, 105, 127, 159, 179, 251, 296, 297, 301], "qobject_cast": 3, "enum": [3, 16, 20, 22, 23, 25, 34, 38, 40, 43, 49, 52, 62, 66, 68, 78, 79, 82, 86, 96, 97, 108, 118, 127, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156], "": [3, 13, 14, 18, 20, 22, 25, 27, 29, 38, 42, 43, 44, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 66, 76, 80, 81, 82, 83, 85, 86, 96, 105, 107, 108, 110, 111, 112, 113, 114, 115, 119, 122, 130, 143, 158, 160, 161, 163, 167, 169, 170, 171, 173, 174, 179, 181, 184, 191, 209, 215, 217, 221, 223, 224, 237, 239, 240, 241, 245, 246, 251, 252, 257, 259, 285, 290, 294, 301], "constant": [3, 24, 85, 217, 266], "static": [3, 15, 22, 24, 29, 40, 42, 49, 50, 62, 66, 67, 69, 72, 75, 78, 79, 82, 85, 100, 104, 117, 128, 129, 148, 149, 150, 151, 152, 153, 154, 155, 156, 159, 226], "verbos": 3, "argument": [3, 29, 44, 63, 66, 83, 86, 168, 169, 170, 172, 173, 174, 259, 278], "name": [3, 5, 16, 20, 23, 24, 25, 28, 29, 33, 34, 35, 44, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 68, 70, 73, 75, 76, 78, 83, 96, 97, 100, 101, 103, 105, 107, 110, 111, 112, 113, 114, 115, 135, 148, 149, 150, 151, 152, 153, 154, 155, 156, 160, 161, 163, 165, 168, 169, 170, 171, 172, 173, 174, 176, 177, 179, 181, 182, 196, 205, 219, 223, 224, 242, 248, 249, 256, 259, 264, 267, 276, 282, 284, 289, 290], "id": [3, 27, 28, 29, 34, 50, 62, 66, 69, 86, 91, 92, 96, 116, 120, 132, 136, 137, 167, 259, 286], "show": [3, 29, 66, 79, 90, 182, 186, 188, 191, 192, 211, 217, 240, 250, 251, 257, 268, 289, 292], "autocomplet": 3, "It": [3, 15, 16, 19, 22, 25, 28, 29, 38, 44, 50, 63, 82, 83, 86, 96, 122, 169, 171, 172, 174, 195, 211, 214, 218, 224, 255, 257, 258, 259, 262, 263, 264, 265, 281, 282, 283], "better": [3, 6, 214, 222, 246, 257, 258, 290], "poor": 3, "peopl": [3, 214], "guess": [3, 24], "ambigu": [3, 292], "can": [3, 8, 14, 21, 22, 24, 26, 28, 29, 39, 49, 50, 52, 62, 63, 65, 66, 67, 68, 69, 76, 79, 82, 83, 85, 86, 91, 92, 96, 101, 104, 116, 122, 131, 133, 134, 135, 137, 145, 158, 159, 162, 167, 168, 169, 170, 171, 173, 174, 175, 176, 177, 179, 183, 184, 186, 187, 188, 189, 190, 191, 192, 194, 195, 197, 205, 207, 209, 211, 212, 214, 215, 216, 217, 220, 221, 223, 224, 226, 236, 239, 240, 241, 243, 245, 246, 247, 248, 251, 252, 253, 257, 258, 259, 260, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 285, 286, 288, 289], "afford": 3, "few": [3, 176, 191, 195, 255, 257, 265, 269, 270, 271, 272, 273, 280, 290, 292], "extra": [3, 63, 83, 169, 174, 183], "byte": [3, 52, 106, 142], "like": [4, 16, 25, 38, 62, 66, 79, 163, 167, 170, 171, 172, 173, 191, 211, 221, 222, 236, 256, 257, 258, 259, 263, 268, 278, 286, 287, 288, 289, 290, 301], "mani": [4, 25, 38, 162, 168, 214, 217, 236, 240, 243, 248, 255, 256, 257, 263, 264, 265, 266, 267, 273, 285, 286, 287, 288, 289, 290, 291, 292], "fundament": 4, "commun": [4, 6, 67, 167, 179, 236, 282, 283, 301], "aim": [4, 251], "develop": [4, 6, 214, 251, 255, 256, 257, 258, 269, 270, 271, 272, 273, 279, 282, 283, 285, 286, 288, 289, 295], "respons": [4, 5, 62, 88, 96, 124, 171, 172, 290], "user": [4, 5, 6, 24, 29, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 65, 66, 69, 76, 79, 84, 85, 96, 97, 101, 105, 107, 110, 111, 112, 113, 114, 115, 163, 168, 169, 170, 171, 172, 173, 176, 177, 213, 214, 221, 236, 256, 258, 259, 262, 263, 264, 265, 266, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 286, 287, 288, 289, 290, 291, 292], "alik": [4, 180], "hope": 4, "build": [4, 22, 30, 31, 96, 99, 157, 169, 171, 181, 182, 197, 219, 226, 248, 250, 255, 257, 258, 260, 263, 264, 265, 266, 267, 270, 271, 272, 273, 276, 279, 280, 281, 285, 286, 288, 289, 290, 291, 293, 294, 296, 302, 303], "top": [4, 76, 106, 119, 121, 124, 139, 142, 207, 243, 259, 288], "framework": [4, 257, 262, 263, 264, 265, 266, 267, 272, 289, 290, 292], "so": [4, 19, 22, 25, 38, 42, 52, 63, 83, 85, 96, 135, 143, 158, 159, 162, 167, 172, 174, 176, 179, 184, 191, 197, 205, 207, 217, 236, 237, 246, 256, 259, 262, 263, 264, 265, 274, 300, 302, 304], "veri": [4, 6, 23, 32, 37, 162, 184, 209, 211, 286, 288, 289], "grate": 4, "wa": [4, 5, 28, 29, 62, 63, 66, 69, 70, 74, 76, 83, 85, 86, 101, 105, 125, 127, 174, 187, 189, 205, 211, 213, 214, 237, 252, 255, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 286, 291], "work": [4, 5, 6, 7, 25, 104, 169, 179, 183, 191, 194, 214, 217, 220, 223, 256, 257, 258, 259, 267, 268, 270, 271, 272, 273, 274, 275, 276, 277, 278, 283, 289, 290], "donald": 4, "curti": 4, "effort": [4, 82, 214, 236], "kitwar": [4, 259], "inc": 4, "shahzad": 4, "ali": 4, "kristof": 4, "bal": 4, "banck": 4, "edward": 4, "bett": 4, "ross": 4, "braithwait": 4, "jame": 4, "bunt": 4, "taylor": [4, 214], "cornel": [4, 214], "raphael": 4, "kubo": 4, "costa": 4, "reini": 4, "dann": 4, "zackari": 4, "naomi": 4, "fox": 4, "raimonda": 4, "galv": 4, "dagmar": [4, 284], "lenk": [4, 284], "gari": 4, "kedziora": 4, "thoma": [4, 282, 285], "margraf": 4, "jordan": 4, "mantha": 4, "carsten": 4, "niehau": 4, "katsuhiko": 4, "nishimra": 4, "simon": 4, "ochsenreith": 4, "schwab": 4, "sergei": 4, "smirnov": 4, "casper": 4, "steinmann": 4, "jen": [4, 282], "jonathan": 4, "tinkham": 4, "toneian": 4, "jure": 4, "varlec": 4, "egon": 4, "willighagen": 4, "financi": [4, 6], "support": [4, 6, 13, 25, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 75, 79, 83, 96, 103, 107, 110, 111, 112, 113, 114, 115, 116, 118, 124, 135, 143, 162, 167, 168, 169, 170, 171, 173, 174, 176, 211, 213, 236, 250, 251, 257, 258, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 280, 282, 283, 284, 285, 286, 288, 289, 290, 292], "its": [4, 9, 15, 27, 40, 50, 52, 73, 74, 82, 96, 127, 162, 171, 172, 179, 205, 209, 213, 215, 240, 241, 245, 300, 301, 302, 304], "ha": [4, 6, 14, 15, 16, 22, 25, 27, 29, 38, 42, 52, 65, 67, 69, 76, 86, 96, 97, 101, 124, 133, 135, 172, 179, 186, 188, 189, 192, 194, 205, 207, 209, 211, 215, 217, 218, 226, 240, 241, 242, 243, 246, 252, 254, 257, 259, 275, 285, 290, 302], "come": [4, 194, 207, 224, 226, 240, 258], "would": [4, 76, 101, 127, 135, 191, 211, 213, 214, 236, 255, 256, 257, 258, 259, 291, 292, 301], "particularli": [4, 226, 255, 269, 286, 288, 289, 291], "googl": [4, 286, 288, 289], "summer": [4, 214, 285, 286, 288, 289], "code": [4, 6, 7, 25, 38, 63, 83, 85, 89, 162, 168, 170, 171, 172, 174, 184, 191, 192, 194, 217, 253, 254, 257, 258, 260, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 280, 285, 286, 288, 289, 290, 292], "2007": [4, 262, 263], "2008": [4, 264, 265, 266, 267], "2011": [4, 280, 281], "2016": [4, 284], "2018": 4, "2019": [4, 288], "2021": [4, 285, 286, 287], "2022": [4, 214, 288, 289], "univers": [4, 214, 226, 246, 282, 295], "pittsburgh": [4, 214], "u": [4, 6, 8, 9, 21, 105, 127, 186, 191, 236, 258, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 285, 286, 288, 289], "depart": [4, 214], "defens": [4, 266], "dod": 4, "pettt": 4, "program": [4, 66, 67, 68, 69, 135, 160, 164, 167, 168, 169, 174, 176, 183, 189, 218, 224, 255, 256, 262, 263, 264, 265, 266, 267, 282, 283, 288], "research": [4, 191, 258, 295, 301], "corpor": [4, 179], "cottrel": 4, "scholar": 4, "award": 4, "backer": 4, "collect": [4, 22, 62, 63, 65, 66, 83, 105, 116, 121, 122, 125, 133, 137, 162, 172, 174, 179], "igor": 4, "filippov": 4, "qinghui": 4, "ge": 4, "colton": 4, "hick": 4, "serkan": 4, "holat": 4, "sponsor": [4, 179], "harshavardhan": 4, "kamarthi": 4, "triplebyt": 4, "reli": 4, "infrastructur": 4, "blue": [4, 19, 24, 141, 143, 160, 161, 166, 205, 207, 237, 240, 252, 257, 292], "obelisk": [4, 24], "pybind11": 4, "chemic": [4, 24, 29, 34, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 83, 107, 110, 111, 112, 113, 114, 115, 162, 173, 174, 176, 195, 211, 213, 216, 218, 220, 224, 250, 257, 262, 274, 276, 284], "structur": [4, 22, 23, 24, 25, 27, 29, 38, 76, 171, 172, 184, 190, 191, 195, 197, 207, 209, 216, 221, 226, 241, 246, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 282, 285, 286, 288, 299], "databas": [4, 6, 24, 175, 190, 197, 218, 250], "cmake": [4, 259, 271, 272, 278, 280, 290, 292], "softwar": [4, 217, 251, 257], "babel": [4, 163, 170, 211, 213, 257, 262, 263, 264, 265, 266, 269, 280, 285, 288, 289, 292], "And": [4, 168], "cours": [4, 190, 295], "johann": 4, "loschmidt": 4, "amedeo": 4, "javadoc": 5, "next": [5, 63, 83, 140, 170, 177, 183, 205, 222, 252, 255, 257, 268], "minimum": [5, 23, 29, 42, 50, 63, 83, 85, 177, 179, 222, 290], "brief": [5, 176, 242], "two": [5, 16, 27, 76, 85, 143, 167, 168, 172, 183, 187, 211, 221, 223, 237, 250, 265, 266, 285, 286, 288, 289, 290, 295, 298, 302, 304], "sentenc": 5, "explain": 5, "what": [5, 29, 44, 86, 96, 181, 205, 217, 221, 245], "intend": [5, 24, 52, 162, 173, 179, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 301], "here": [5, 63, 82, 83, 167, 171, 172, 177, 179, 182, 183, 184, 186, 187, 188, 189, 191, 192, 209, 217, 223, 236, 251, 269, 270, 271, 272, 273, 274, 275, 276, 277, 301, 302], "add": [5, 7, 23, 25, 27, 28, 29, 34, 38, 49, 50, 63, 80, 81, 82, 83, 86, 96, 97, 101, 105, 116, 117, 121, 125, 127, 128, 129, 137, 158, 160, 162, 165, 176, 177, 183, 188, 189, 217, 219, 221, 223, 226, 236, 248, 257, 259, 262, 263, 264, 265, 267, 268, 280, 285, 286, 287, 288, 289, 290, 291, 292, 293, 297, 304], "path": [5, 49, 52, 63, 64, 65, 73, 74, 76, 78, 79, 83, 84, 93, 100, 167, 169, 171, 174, 176, 177, 225, 257, 259, 268, 279, 286, 288, 289, 290], "out": [5, 9, 16, 29, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 74, 83, 93, 107, 110, 111, 112, 113, 114, 115, 119, 125, 127, 177, 179, 183, 184, 211, 214, 223, 226, 239, 243, 245, 256, 257, 290, 291, 301], "altern": [5, 170], "similar": [5, 20, 96, 174, 179, 207, 211, 248, 257], "ideal": [5, 15, 262, 278], "give": [5, 6, 8, 9, 21, 24, 40, 49, 119, 172, 179, 221, 242, 264, 280, 290, 304], "some": [5, 6, 24, 29, 63, 65, 83, 86, 96, 116, 137, 162, 167, 168, 172, 174, 176, 177, 182, 184, 187, 207, 212, 213, 256, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 287, 289, 290, 292, 299, 301, 302], "simpl": [5, 24, 32, 33, 37, 40, 41, 51, 63, 83, 177, 189, 207, 215, 257, 259, 283, 296], "exampl": [5, 6, 20, 118, 135, 162, 168, 169, 170, 173, 174, 179, 183, 184, 189, 207, 211, 216, 217, 220, 221, 224, 225, 240, 244, 248, 252, 257, 259, 262, 263, 264, 265, 266, 267, 268, 285, 289, 294, 296], "demonstr": [5, 207, 220], "simplest": 5, "wai": [5, 86, 96, 179, 183, 189, 205, 212, 215, 217, 224, 247, 257, 258], "jsonrpcclient": 5, "client": [5, 67, 160, 164, 179], "submit": [5, 6, 62, 64, 65, 66, 69, 160, 164, 176, 183, 186, 262, 263, 264, 265], "call": [5, 8, 13, 14, 18, 19, 26, 28, 49, 52, 63, 64, 68, 69, 70, 73, 74, 76, 83, 85, 89, 90, 93, 96, 101, 105, 124, 128, 129, 135, 162, 163, 169, 170, 171, 172, 173, 174, 177, 214, 257, 259, 268, 285, 288, 290, 302], "rpc": [5, 66, 69, 162, 285], "server": [5, 6, 62, 66, 67, 69, 93, 167, 250], "json": [5, 46, 63, 66, 76, 83, 84, 101, 114, 162, 167, 168, 169, 170, 171, 172, 173, 174, 176, 177, 213, 285, 290], "author": [5, 16, 19, 23, 25, 26, 28, 32, 37, 38, 39, 47, 48, 49, 50, 52, 54, 56, 58, 59, 60, 61, 63, 71, 75, 76, 77, 83, 85, 87, 88, 90, 98, 99, 101, 102, 103, 105, 114, 116, 118, 119, 121, 122, 123, 124, 125, 126, 127, 129, 130, 133, 134, 135, 137, 144, 146, 147, 159, 169, 174, 176, 179, 295], "provid": [5, 14, 15, 19, 22, 23, 25, 26, 28, 29, 32, 37, 39, 42, 44, 52, 62, 63, 64, 65, 66, 67, 68, 69, 70, 75, 80, 83, 84, 86, 91, 92, 103, 104, 105, 119, 122, 124, 127, 130, 140, 146, 162, 168, 170, 171, 174, 176, 179, 187, 205, 207, 209, 212, 214, 215, 216, 217, 218, 221, 241, 246, 247, 252, 254, 257, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 279, 282, 290], "To": [5, 12, 17, 52, 64, 66, 75, 169, 172, 179, 182, 211, 219, 224, 239, 240, 259], "creat": [5, 13, 18, 20, 22, 27, 29, 34, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 67, 79, 83, 84, 86, 91, 92, 96, 97, 103, 105, 107, 108, 110, 111, 112, 113, 114, 115, 118, 131, 134, 135, 145, 170, 171, 174, 176, 177, 179, 183, 185, 188, 190, 207, 215, 216, 218, 219, 221, 225, 251, 252, 253, 257, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 286, 288, 290, 293, 297, 298, 299, 300, 304], "connect": [5, 27, 62, 67, 69, 85, 96, 128, 167, 172, 179, 212, 247, 250, 251, 289, 292], "done": [5, 14, 25, 38, 40, 66, 118, 124, 134, 160, 164, 170, 172, 246, 253, 262, 263, 264, 265, 266, 267], "connecttoserv": 5, "myrpcserv": 5, "qjsonobject": [5, 62, 63, 83], "emptyrequest": 5, "qlatin1str": 5, "listqueu": 5, "sendrequest": 5, "endcod": 5, "order": [5, 8, 14, 18, 22, 29, 63, 76, 80, 83, 86, 90, 93, 96, 104, 106, 124, 134, 135, 143, 160, 161, 168, 169, 172, 174, 177, 207, 209, 213, 224, 241, 244, 248, 251, 256, 259, 279, 286, 290, 292, 299], "act": [5, 96, 172, 259], "notif": 5, "error": [5, 13, 49, 50, 52, 62, 64, 66, 69, 70, 79, 93, 105, 118, 124, 134, 135, 143, 160, 163, 164, 165, 166, 179, 236, 266, 288, 289, 290, 292, 300], "receiv": [5, 62, 83, 179], "set": [5, 13, 15, 16, 18, 19, 22, 23, 25, 26, 27, 28, 29, 34, 38, 39, 40, 42, 43, 44, 49, 52, 62, 63, 64, 65, 66, 69, 70, 74, 76, 79, 80, 81, 83, 85, 91, 92, 93, 96, 97, 101, 104, 105, 108, 117, 119, 122, 124, 127, 128, 129, 130, 133, 134, 135, 137, 141, 147, 158, 159, 160, 161, 162, 165, 167, 168, 169, 171, 174, 179, 182, 183, 184, 187, 188, 191, 205, 207, 209, 217, 219, 225, 226, 246, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 282, 283, 285, 287, 288, 290, 292, 293], "qobject": [5, 62, 63, 67, 68, 70, 75, 76, 80, 83, 85, 86, 87, 89, 93, 96, 97, 99, 100, 101, 102, 104], "complet": [5, 28, 52, 62, 66, 69, 85, 118, 128, 164, 168, 169, 176, 186, 209, 262, 263, 264, 265, 266, 267, 273], "constructor": [5, 8, 16, 19, 25, 28, 29, 38, 63, 68, 73, 74, 83, 85, 86, 89, 90, 93], "construct": [5, 19, 20, 62, 65, 80, 84, 90, 96, 211, 215], "describ": [5, 14, 16, 63, 69, 83, 118, 168, 170, 173, 174, 179], "paramet": [5, 8, 14, 15, 16, 19, 22, 23, 25, 26, 28, 29, 33, 38, 39, 41, 42, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 65, 66, 68, 69, 75, 76, 78, 79, 82, 84, 85, 86, 90, 91, 92, 93, 96, 101, 103, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 119, 121, 122, 125, 127, 128, 129, 130, 135, 137, 140, 142, 143, 169, 170, 189, 213, 217, 223, 226, 246, 253, 263, 289, 299], "input": [5, 9, 14, 22, 24, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 84, 85, 93, 96, 101, 105, 107, 110, 111, 112, 113, 114, 115, 131, 145, 158, 162, 163, 168, 169, 170, 173, 175, 176, 177, 181, 183, 193, 217, 257, 262, 263, 264, 265, 266, 267, 268, 272, 280, 283, 284, 285, 286, 287, 289, 290], "job": [5, 62, 63, 64, 65, 66, 69, 83, 174, 262, 263, 264, 265, 273], "param": [5, 167], "filenam": [5, 49, 50, 52, 63, 70, 78, 79, 83, 109, 160, 163, 164, 165, 167, 170, 174, 176, 290, 291], "appear": [5, 63, 79, 83, 96, 174, 176, 182, 189, 217, 248, 262, 273], "directori": [5, 30, 31, 79, 157, 162, 259, 266, 270, 276, 278, 286, 290], "content": [5, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 83, 85, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 121, 122, 128, 129, 137, 140, 158, 167, 174, 179], "specifi": [5, 14, 19, 20, 22, 23, 26, 28, 29, 34, 39, 49, 50, 52, 65, 78, 80, 84, 86, 91, 92, 93, 96, 105, 125, 127, 128, 129, 130, 135, 143, 168, 170, 171, 172, 173, 177, 179, 182, 184, 186, 187, 220, 243, 248, 264, 278, 292], "successfulli": [5, 52, 62, 63, 66, 67, 76, 83, 85, 259, 289], "otherwis": [5, 15, 16, 22, 25, 26, 29, 38, 39, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 66, 68, 69, 76, 83, 96, 101, 107, 110, 111, 112, 113, 114, 115, 127, 173, 174, 179, 222, 250], "bool": [5, 8, 9, 13, 15, 16, 18, 22, 23, 25, 26, 27, 28, 29, 32, 34, 37, 38, 39, 40, 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, 76, 78, 83, 85, 86, 87, 91, 92, 93, 96, 97, 99, 100, 101, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 118, 122, 124, 125, 127, 130, 132, 133, 134, 135, 141, 143, 158, 159, 160, 161], "setinputfil": 5, "made": [6, 7, 8, 24, 27, 76, 82, 101, 179, 180, 197, 205, 207, 211, 212, 218, 220, 221, 226, 247, 268, 280, 285], "who": 6, "want": [6, 8, 169, 186, 190, 191, 205, 209, 211, 222, 223, 241, 243, 251, 252, 258], "back": [6, 8, 84, 160, 161, 215, 221, 285, 286, 288], "great": [6, 258, 259], "fellow": 6, "forum": [6, 7, 284, 292], "question": [6, 258], "level": [6, 63, 76, 83, 174, 259, 295], "post": [6, 223], "mai": [6, 19, 29, 40, 52, 63, 65, 68, 76, 83, 96, 97, 101, 105, 106, 118, 127, 135, 168, 169, 172, 174, 176, 177, 179, 182, 184, 186, 190, 191, 192, 195, 211, 214, 222, 224, 246, 248, 250, 251, 253, 255, 256, 259, 262, 266, 272, 282, 283, 296, 301, 304], "find": [6, 15, 23, 30, 31, 42, 52, 79, 85, 96, 100, 157, 171, 172, 181, 211, 224, 225, 236, 253, 256, 257, 258, 270, 271, 272, 278, 289, 298, 301], "experi": [6, 295], "valuabl": 6, "bug": [6, 7, 194, 212, 258, 263, 264, 265, 266, 267, 269, 270, 271, 272, 273, 274, 275, 276, 277, 279, 280, 281, 282, 283, 284], "pleas": [6, 7, 236, 258, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 285, 286, 288, 289, 301], "take": [6, 23, 29, 50, 63, 70, 73, 74, 76, 83, 88, 105, 123, 124, 138, 172, 182, 195, 207, 217, 221, 224, 245, 246, 253], "moment": [6, 191, 253, 276], "descript": [6, 14, 22, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 76, 83, 96, 97, 101, 107, 110, 111, 112, 113, 114, 115, 160, 163, 164, 165, 168, 170, 173, 174, 176, 242, 288], "tracker": [6, 258], "issu": [6, 7, 258, 285, 290], "move": [6, 29, 105, 139, 143, 179, 186, 194, 197, 211, 243, 246, 256, 257, 262, 265, 268, 273, 290, 293], "particular": [6, 24, 52, 63, 76, 83, 167, 168, 170, 174, 179, 190, 213, 214, 248, 282], "compon": [6, 19, 23, 24, 27, 29, 128, 129, 133, 141, 143, 162], "itself": 6, "section": [6, 22, 63, 68, 83, 96, 174, 176, 207, 212, 214, 215, 217, 223, 243, 246, 257, 301], "discuss": [6, 7, 169, 217, 258, 284, 285, 286, 288, 289, 301], "idea": [6, 258, 301], "plan": [6, 263], "direct": [6, 19, 42, 63, 83, 116, 119, 120, 121, 122, 125, 129, 137, 143, 160, 166, 174, 179, 194, 239, 259, 270, 288, 293], "progress": [6, 28, 85, 218, 236, 256, 263, 264], "both": [6, 16, 27, 52, 64, 65, 162, 168, 170, 173, 174, 177, 188, 224, 258, 278, 304], "python": [6, 93, 100, 162, 169, 172, 175, 176, 225, 256, 258, 259, 262, 263, 264, 265, 266, 267, 268, 280, 286, 288, 289, 290, 291, 292], "script": [6, 64, 65, 76, 84, 93, 100, 101, 163, 173, 224, 256, 258, 262, 263, 264, 265, 267, 268, 285, 286, 287, 289, 290], "util": [6, 65, 93, 100, 119, 176, 189, 207, 217], "tell": [6, 101, 167], "friend": [6, 28, 42, 68, 80, 96, 116, 117, 121, 122, 128, 129, 130, 137, 140], "cite": 6, "paper": [6, 22, 193, 258, 293], "edit": [6, 15, 65, 96, 162, 181, 189, 205, 207, 209, 211, 217, 219, 220, 221, 241, 243, 254, 255, 257, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 280, 282, 288, 289, 290], "tutori": [6, 181, 182, 207, 217, 257, 258, 295], "site": [6, 248, 257, 258], "up": [6, 25, 27, 28, 38, 50, 52, 85, 99, 105, 119, 143, 158, 162, 167, 171, 182, 186, 189, 190, 191, 194, 195, 197, 205, 211, 217, 218, 220, 221, 222, 244, 248, 250, 252, 255, 257, 284, 289, 290, 292], "lesson": [6, 186, 295, 301], "activ": [6, 25, 71, 76, 87, 88, 89, 90, 97, 101, 104, 105, 209, 224, 257, 259, 292, 295], "teacher": [6, 295], "send": [6, 62, 67, 93, 162, 167, 174, 285], "fragment": [6, 134, 135, 160, 166, 181, 193, 196, 212, 215, 243, 247, 248, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 282, 285, 290, 292], "report": [6, 7, 63, 83, 174, 184, 258, 262, 263, 264, 265, 270, 282, 283, 286, 287, 288, 289], "encount": [6, 7, 49, 52, 105], "about": [6, 20, 24, 40, 63, 83, 119, 174, 176, 205, 217, 221, 223, 243, 245, 258, 288, 289], "improv": [6, 7, 236, 255, 257, 263, 264, 265, 266, 267, 268, 270, 271, 272, 273, 275, 276, 282, 284, 287], "translat": [6, 23, 42, 68, 75, 119, 160, 163, 166, 168, 170, 173, 176, 177, 179, 183, 184, 186, 190, 191, 211, 214, 236, 237, 243, 257, 258, 263, 264, 273, 275, 276, 277, 284, 285], "languag": [6, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 83, 107, 110, 111, 112, 113, 114, 115, 168, 169, 170, 171, 174, 213, 220, 258, 279, 284, 289], "donat": 6, "pai": [6, 214, 304], "host": [6, 288, 289, 290, 291, 292], "meet": 6, "bounti": 6, "local": [7, 63, 75, 83, 85, 169, 174, 176, 177, 258, 273, 279, 280, 281, 285, 288, 290, 292], "avail": [7, 26, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 67, 68, 69, 76, 83, 85, 101, 105, 107, 110, 111, 112, 113, 114, 115, 134, 159, 168, 169, 170, 171, 173, 174, 177, 179, 180, 236, 242, 257, 258, 262, 263, 264, 265, 266, 267, 289], "autom": [7, 50, 176, 257, 288, 289, 291, 292], "task": [7, 226, 257, 262, 263, 264, 265], "phrase": 7, "whenev": 7, "allow": [7, 8, 28, 32, 37, 43, 63, 79, 83, 162, 163, 168, 170, 173, 174, 179, 182, 183, 186, 188, 189, 190, 191, 193, 194, 207, 209, 211, 212, 215, 217, 218, 220, 221, 223, 237, 239, 240, 241, 243, 244, 245, 246, 247, 248, 251, 253, 254, 256, 257, 262, 263, 264, 265, 266, 267, 268, 273, 282, 285, 289, 290, 292], "time": [7, 52, 63, 83, 93, 96, 105, 118, 127, 179, 182, 187, 191, 236, 282, 283, 290, 295], "freez": [7, 29], "least": [7, 76, 96, 222, 244, 252, 257, 289], "week": [7, 270], "advanc": [7, 63, 83, 174, 258, 259, 263], "releas": [7, 52, 118, 135, 143, 160, 166, 176, 214, 255, 259, 260, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 291], "typenam": [8, 9, 10, 14, 21, 43, 45, 91, 92, 130, 148], "copi": [8, 13, 18, 23, 28, 29, 43, 50, 79, 86, 106, 142, 186, 193, 219, 224, 248, 262, 263, 282, 285, 288, 290, 292], "semant": 8, "effect": [8, 119, 179, 224, 243, 293, 299], "share": [8, 13, 18, 27, 37, 176, 179, 180, 257, 259], "without": [8, 27, 50, 52, 66, 69, 97, 162, 179, 211, 214, 217, 218, 255, 259, 262, 286, 292], "expos": [8, 262, 268], "access": [8, 19, 52, 65, 67, 68, 84, 104, 118, 135, 143, 170, 179, 194, 207, 218, 289, 295], "amount": [8, 186, 217], "non": [8, 9, 24, 29, 63, 83, 96, 127, 170, 172, 174, 179, 271, 278, 279, 285, 286, 289, 290, 292], "trigger": [8, 105, 172], "detach": [8, 135, 160, 161, 219, 275, 288], "op": 8, "count": [8, 13, 29], "1": [8, 13, 16, 18, 19, 20, 22, 23, 25, 27, 29, 52, 63, 66, 69, 83, 86, 96, 106, 119, 133, 135, 142, 143, 160, 161, 168, 170, 172, 174, 176, 177, 183, 184, 186, 188, 191, 192, 194, 209, 214, 219, 222, 237, 241, 244, 255, 256, 257, 259, 260, 261, 263, 264, 266, 268, 270, 271, 272, 273, 274, 275, 276, 277, 280, 281, 285, 290, 293, 294, 300, 301, 302, 303, 304], "perform": [8, 14, 16, 22, 43, 52, 64, 85, 96, 105, 135, 169, 171, 172, 176, 179, 183, 189, 211, 217, 222, 257, 259, 265, 266, 293, 304], "deep": [8, 252, 259], "greater": 8, "unnam": [8, 13, 18, 20, 29, 42, 62, 64, 65, 66, 67, 69, 70, 79, 86, 93, 96, 101, 105, 106, 117, 122, 123, 124, 128, 129, 135, 138, 139, 140, 141, 143, 158], "typedef": [8, 12, 13, 14, 17, 18, 22, 29, 34, 44, 45, 49, 62, 79, 86, 91, 92, 96, 141, 291], "value_typ": [8, 45, 118, 135, 143, 160, 161], "compat": [8, 79, 179, 217], "allocator_typ": [8, 45, 160, 161], "const_refer": [8, 45, 160, 161], "const_point": [8, 45, 160, 161], "iter": [8, 14, 44, 45, 160, 161], "const_iter": [8, 44, 45, 160, 161], "reverse_iter": [8, 45, 160, 161], "const_reverse_iter": [8, 45, 160, 161], "difference_typ": [8, 45, 160, 161], "size_typ": [8, 45, 143, 160, 161], "intern": [8, 14, 40, 52, 62, 64, 66, 67, 79, 90, 140, 143, 160, 161, 168, 170, 173, 258], "arrayrefcontain": [8, 160, 161], "valuetyp": [8, 9, 10, 11, 14, 45, 160, 161], "inlin": [8, 9, 10, 11, 12, 16, 17, 19, 20, 21, 23, 25, 26, 28, 29, 34, 35, 38, 42, 43, 44, 45, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 65, 69, 70, 71, 76, 78, 80, 81, 83, 84, 85, 86, 87, 88, 90, 91, 92, 93, 94, 95, 96, 97, 98, 101, 105, 106, 107, 108, 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, 140, 141, 143, 145, 146, 148, 149, 150, 151, 152, 153, 154, 155, 156, 158, 159], "explicit": [8, 14, 26, 27, 33, 36, 39, 41, 42, 45, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 76, 78, 80, 83, 84, 85, 87, 88, 89, 90, 91, 92, 93, 96, 97, 99, 100, 101, 105, 123, 127, 128, 129, 134, 144], "size_t": [8, 13, 27, 29, 36, 44, 45, 52, 82, 96, 116, 117, 121, 125, 127, 128, 129, 135, 137, 141], "n": [8, 16, 20, 25, 27, 28, 38, 45, 127, 129, 174, 190, 191, 226], "valu": [8, 9, 10, 16, 19, 20, 22, 23, 25, 26, 28, 29, 34, 38, 39, 43, 44, 45, 49, 50, 52, 62, 66, 68, 78, 79, 82, 85, 86, 87, 93, 97, 99, 105, 118, 119, 122, 127, 129, 130, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156, 158, 160, 161, 168, 170, 171, 173, 174, 176, 217, 293], "inputiter": [8, 45], "last": [8, 23, 45, 63, 69, 83, 93, 216, 265, 269, 270, 271, 272, 273, 275, 276, 277, 279, 286], "note": [8, 25, 29, 63, 83, 119, 129, 135, 143, 167, 170, 174, 176, 177, 184, 186, 187, 188, 191, 207, 214, 259, 293, 297, 298, 304], "detachwithcopi": [8, 160, 161], "explicitli": [8, 167], "implicitli": 8, "ensur": [8, 22, 29, 63, 67, 83, 86, 96, 124, 133, 174, 217, 259, 280, 285, 290, 292], "retriev": [8, 16, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 68, 83, 107, 110, 111, 112, 113, 114, 115], "underli": [8, 19, 65, 84, 91, 92, 262, 268], "constdata": [8, 160, 161], "max_siz": [8, 160, 161], "capac": [8, 160, 161], "reserv": [8, 14, 28, 160, 161, 179, 256], "sz": 8, "resiz": [8, 21, 52, 90, 105, 124, 160, 161, 166], "rbegin": [8, 160, 161], "rend": [8, 160, 161], "front": [8, 160, 161], "assign": [8, 27, 28, 29, 33, 41, 86, 96, 160, 161, 168, 257, 288, 289, 292], "val": 8, "push_back": [8, 160, 161], "v": [8, 40, 42, 43, 44, 128, 129, 135, 177, 179, 194, 259, 282, 290, 294, 302], "pop_back": [8, 160, 161], "eras": [8, 160, 161], "idx": [8, 68, 80], "othert": 8, "swap": [8, 27, 42, 80, 116, 117, 121, 122, 128, 129, 137, 140, 141, 160, 161, 165, 166, 291], "swapandpop": [8, 160, 161], "index": [8, 12, 13, 14, 17, 18, 20, 21, 23, 25, 27, 29, 34, 38, 63, 68, 80, 83, 86, 87, 91, 92, 94, 95, 96, 99, 116, 118, 121, 125, 127, 128, 129, 132, 134, 135, 137, 143, 160, 161, 164, 165, 166, 172, 174, 177, 191, 262, 263, 264, 265, 290], "delet": [8, 50, 52, 70, 96, 105, 125, 127, 134, 158, 169, 183, 209, 215, 221, 241, 262, 286, 288, 290, 297], "valid": [8, 16, 25, 26, 28, 38, 39, 49, 63, 69, 83, 86, 91, 92, 96, 105, 124, 129, 130, 134, 160, 161, 173, 174, 177, 259, 290, 291, 292], "pop": [8, 171, 189, 195, 197, 205, 217, 218, 220, 221, 252], "preserv": [8, 22, 27, 52, 96, 188], "protect": [8, 9, 14, 16, 19, 23, 29, 33, 34, 41, 49, 68, 80, 85, 89, 90, 93, 96, 97, 105, 122, 125, 127, 130, 134, 135, 140, 159, 179], "attribut": [8, 9, 14, 16, 19, 23, 29, 34, 62, 63, 69, 83, 85, 93, 96, 97, 117, 118, 122, 125, 127, 128, 129, 130, 134, 135, 140, 159, 174, 176, 180], "arrai": [9, 14, 19, 21, 22, 23, 27, 28, 29, 40, 52, 63, 83, 85, 86, 96, 116, 117, 118, 122, 124, 125, 128, 129, 135, 137, 140, 143, 160, 161, 168, 170, 173, 174, 177], "store": [9, 19, 21, 24, 25, 26, 29, 38, 39, 40, 43, 52, 63, 64, 65, 80, 81, 83, 96, 116, 117, 118, 119, 122, 128, 137, 143, 213, 218, 290], "figur": [9, 74, 223, 299], "subclass": [9, 11, 16, 29, 46, 49, 67, 122, 127, 128, 129, 130, 132, 140, 142, 146], "coordinateset": [9, 160, 161], "istyp": [9, 160, 161], "match": [9, 24, 29, 40, 50, 63, 66, 68, 69, 79, 80, 81, 83, 118, 169, 174, 253, 259, 282], "placehold": [9, 10, 64, 160, 161], "m_content": [9, 10, 160, 161], "m_data": [9, 19, 23, 29, 160, 161], "holder": [9, 11, 160, 161, 179], "virtual": [9, 10, 11, 14, 16, 25, 29, 33, 34, 38, 41, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 76, 86, 97, 101, 102, 103, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 121, 122, 123, 125, 126, 127, 128, 129, 130, 131, 137, 138, 139, 140, 142, 145, 146, 265], "type_info": [9, 10, 11], "clone": [9, 10, 11, 16, 25, 38, 160, 161, 264], "member": [9, 10, 28, 29, 43, 44, 45, 63, 83, 86, 108, 124, 127, 128, 129, 132, 159, 162, 168, 170, 173, 174, 179, 207], "atomtempl": [12, 94, 160, 161], "repres": [12, 13, 17, 18, 19, 22, 24, 27, 29, 34, 40, 43, 50, 64, 65, 67, 68, 84, 96, 122, 132, 162, 172, 207, 255, 257], "moleculeclass": [12, 17], "atomtyp": [12, 18, 29, 33, 41, 86, 91, 96, 160, 161, 165], "molecule_t": [13, 18, 91, 92], "setatomicnumb": [13, 29, 96, 160, 161, 165], "unsign": [13, 15, 16, 18, 22, 23, 24, 25, 28, 29, 38, 40, 43, 45, 62, 66, 69, 85, 86, 96, 101, 106, 108, 128, 129, 135, 140, 141, 142, 143, 160, 161], "num": [13, 25, 29, 96, 172], "proton": [13, 73, 252, 293, 301], "atom": [13, 14, 16, 18, 20, 22, 24, 25, 29, 33, 34, 38, 40, 41, 63, 75, 82, 83, 86, 91, 96, 97, 108, 132, 139, 160, 161, 162, 165, 166, 170, 171, 172, 174, 181, 182, 183, 184, 186, 189, 205, 209, 212, 213, 215, 219, 220, 221, 222, 223, 237, 239, 240, 241, 243, 244, 245, 246, 247, 249, 250, 252, 254, 255, 257, 262, 263, 264, 265, 266, 273, 280, 282, 284, 285, 286, 288, 289, 290, 292, 296, 302, 304], "atomicnumb": [13, 24, 29, 86, 96, 160, 161, 165], "setposition2d": [13, 160, 161], "vector2": [13, 29, 96], "po": [13, 23, 29, 85, 96, 120, 136], "2d": [13, 29, 221, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 285], "Not": [13, 262], "current": [13, 14, 18, 27, 28, 29, 49, 52, 56, 62, 64, 65, 66, 69, 75, 76, 85, 88, 90, 96, 101, 104, 106, 116, 117, 119, 121, 122, 123, 124, 128, 129, 130, 133, 134, 135, 137, 140, 142, 167, 169, 176, 186, 207, 218, 220, 221, 222, 243, 256, 257, 258, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 296], "moleculetyp": [13, 18, 91, 92, 160, 161, 165], "compil": [13, 134, 135, 160, 166, 259, 280, 284], "position2d": [13, 160, 161], "setposition3d": [13, 160, 161], "vector3": [13, 22, 23, 26, 29, 39, 40, 42, 82, 86, 96], "3d": [13, 23, 29, 96, 105, 119, 128, 129, 135, 162, 170, 172, 193, 211, 221, 243, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 284, 289, 301], "position3d": [13, 29, 86, 96, 160, 161], "sethybrid": [13, 29, 96, 160, 161, 165], "atomhybrid": [13, 29, 96], "hyb": [13, 29, 96], "hybrid": [13, 29, 96, 160, 161, 165, 296, 301], "coordin": [13, 20, 21, 22, 25, 29, 40, 42, 63, 83, 96, 108, 117, 119, 124, 135, 138, 139, 143, 160, 161, 163, 183, 184, 187, 188, 215, 237, 248, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 282, 285, 286, 290, 295], "setformalcharg": [13, 29, 96, 160, 161, 165], "sign": [13, 29, 96, 135, 259, 288], "charg": [13, 29, 63, 83, 96, 174, 175, 176, 213, 217, 226, 248, 252, 257, 286, 288, 289, 290, 292, 293, 304], "formal": [13, 29, 96, 213, 248, 288, 290], "formalcharg": [13, 29, 96, 160, 161, 165], "setcolor": [13, 28, 29, 34, 96, 128, 129, 132, 160, 161, 165, 166], "vector3ub": [13, 29, 34, 96, 116, 120, 121, 128, 129, 131, 132, 135, 136, 137, 141, 145], "color": [13, 19, 24, 28, 29, 34, 63, 83, 96, 97, 116, 121, 128, 129, 132, 133, 137, 141, 143, 158, 160, 161, 165, 166, 174, 175, 177, 181, 186, 207, 213, 217, 219, 252, 257, 262, 263, 264, 265, 266, 267, 268, 270, 271, 273, 275, 276, 282, 285, 286, 288, 289, 290, 292], "setlay": [13, 29, 96, 160, 161, 165], "layer": [13, 29, 86, 96, 160, 161, 165, 262, 263, 264, 265, 286, 287, 288, 289, 290], "invalid": [13, 18, 29, 40, 49, 69, 86, 91, 92, 96, 132, 160, 166, 265, 286], "object": [13, 14, 18, 19, 25, 28, 29, 43, 44, 50, 52, 62, 63, 64, 65, 68, 69, 73, 76, 79, 83, 84, 85, 86, 91, 92, 96, 101, 104, 105, 106, 108, 116, 117, 118, 119, 121, 122, 124, 125, 128, 129, 132, 135, 137, 142, 146, 159, 165, 168, 169, 170, 173, 174, 205, 223, 237, 285], "increment": [13, 18], "self": [13, 18, 176, 289], "check": [13, 16, 18, 22, 26, 28, 29, 39, 40, 49, 63, 69, 76, 83, 86, 93, 96, 105, 124, 127, 171, 172, 176, 177, 209, 221, 223, 240, 241, 245, 246, 267, 273, 285, 289, 290, 292, 298, 299, 304], "postfix": [13, 18], "decrement": [13, 18], "setselect": [13, 160, 161], "select": [13, 29, 66, 69, 79, 86, 90, 96, 160, 161, 165, 177, 181, 182, 183, 186, 189, 190, 191, 192, 193, 194, 195, 197, 207, 209, 210, 211, 213, 215, 218, 219, 221, 223, 224, 226, 237, 239, 240, 241, 242, 243, 244, 248, 250, 252, 253, 254, 262, 263, 264, 265, 266, 267, 282, 285, 286, 287, 288, 289, 290, 292, 293], "setforcevector": [13, 29, 96, 160, 161, 165], "forc": [13, 29, 86, 96, 140, 162, 175, 176, 191, 219, 223, 225, 226, 248, 254, 257, 259, 262, 263, 264, 269, 273, 290, 292, 298, 300, 301, 302, 304], "forcevector": [13, 29, 96, 160, 161, 165], "setlabel": [13, 160, 161], "outputtyp": 14, "interfac": [14, 15, 24, 40, 62, 63, 65, 76, 83, 84, 85, 93, 97, 101, 142, 162, 169, 171, 172, 174, 181, 211, 214, 217, 224, 236, 246, 262, 266, 273, 275, 276, 277, 289, 290], "list": [14, 22, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 67, 68, 69, 76, 78, 79, 80, 103, 105, 107, 110, 111, 112, 113, 114, 115, 125, 127, 168, 169, 170, 171, 172, 174, 176, 179, 217, 218, 248, 259, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 285, 289, 301], "identifi": [14, 16, 24, 29, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 69, 83, 86, 91, 92, 102, 107, 110, 111, 112, 113, 114, 115, 116, 120, 121, 122, 124, 125, 132, 135, 136, 137, 143, 160, 163, 165, 166, 174, 276], "mol": [14, 15, 20, 22, 23, 26, 33, 34, 39, 40, 41, 57, 59, 62, 63, 64, 65, 70, 72, 76, 83, 96, 101, 168, 169, 170, 172, 217, 297, 302], "nullptr": [14, 26, 29, 33, 36, 39, 41, 50, 52, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 76, 78, 79, 80, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 96, 97, 99, 100, 101, 102, 103, 104, 105, 122, 123, 125, 127, 130, 144, 158, 286], "setmolecul": [14, 16, 20, 36, 64, 65, 70, 76, 101, 105, 158, 160, 161, 164, 165, 178], "obtain": [14, 29, 32, 37, 68, 82, 86, 91, 92, 96, 129, 172], "lookup": [14, 50, 289], "been": [14, 29, 50, 52, 67, 69, 76, 96, 97, 133, 135, 172, 179, 186, 189, 205, 207, 209, 217, 218, 221, 226, 241, 243, 244, 246, 252, 253, 254, 256, 257, 259, 268, 295, 301], "previous": [14, 217, 218, 221, 244], "cach": [14, 52, 63, 67, 83, 93, 176, 265, 289, 290], "There": [14, 63, 82, 83, 174, 192, 193, 194, 221, 258, 259, 280], "correspond": [14, 16, 25, 29, 62, 63, 83, 96, 174, 177, 179, 183, 224, 246, 293], "reset": [14, 49, 52, 63, 83, 91, 92, 93, 97, 105, 119, 124, 158, 160, 161, 164, 165, 186, 219, 239, 243, 244, 245, 276, 285, 286], "typer": 14, "state": [14, 49, 52, 62, 63, 66, 69, 83, 91, 92, 96, 97, 126, 159, 177, 179, 286], "m_type": [14, 134, 160, 161, 166], "initi": [14, 24, 25, 27, 38, 63, 66, 69, 79, 83, 85, 86, 96, 105, 124, 160, 161, 165, 166, 176, 177, 209, 211, 214, 215, 241, 245, 250, 251, 263, 264, 266, 268, 285, 287, 288, 289, 290, 292], "setup": [14, 62, 97, 170, 219, 224, 288], "prior": [14, 62, 179], "enough": [14, 52, 282, 283], "room": 14, "determin": [14, 33, 41, 50, 52, 62, 63, 83, 118, 126, 176, 188, 189, 191, 217, 240, 244, 248, 251, 252, 290], "m_molecul": [14, 16, 96, 160, 161, 165], "popul": [14, 16, 22, 26, 52, 96], "spglib": [15, 40, 96, 184, 284, 285], "short": [15, 29, 40, 43, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 93, 96, 107, 110, 111, 112, 113, 114, 115, 143, 160, 161], "gethallnumb": [15, 160, 161], "carttol": [15, 40, 96], "1e": [15, 40, 96], "hall": [15, 40, 96, 292], "crystal": [15, 40, 42, 181, 185, 189, 207, 215, 217, 219, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 286, 290], "unit": [15, 20, 22, 24, 29, 40, 42, 63, 83, 96, 174, 177, 181, 182, 185, 188, 189, 191, 194, 213, 219, 221, 243, 262, 263, 264, 265, 267, 268, 270, 271, 272, 282, 286, 290, 292, 299], "cell": [15, 20, 22, 29, 40, 42, 96, 174, 181, 182, 185, 186, 189, 191, 194, 213, 219, 221, 262, 263, 264, 265, 267, 270, 271, 272, 282, 286, 290, 292, 299], "exist": [15, 23, 27, 29, 44, 52, 66, 68, 86, 96, 97, 103, 127, 135, 169, 173, 174, 209, 246, 255, 257, 286], "algorithm": [15, 22, 85, 96, 187, 217, 222, 264], "fail": [15, 43, 52, 63, 66, 67, 83, 96, 128, 129, 170, 174, 179], "succe": 15, "handl": [15, 22, 49, 50, 64, 69, 76, 79, 89, 90, 93, 101, 105, 118, 134, 143, 160, 163, 164, 165, 166, 168, 169, 170, 173, 257, 271, 274, 276, 285, 290], "cartesian": [15, 20, 22, 25, 38, 40, 42, 96, 170, 174, 183, 184, 187, 188, 207, 219, 237, 266, 282], "toler": [15, 29, 40, 96, 184, 187, 289], "reducetoprimit": [15, 160, 161], "reduc": [15, 22, 40, 96, 179, 181, 185, 267, 275, 282, 292], "primit": [15, 25, 38, 96, 97, 116, 120, 121, 122, 124, 125, 133, 136, 137, 160, 166, 181, 185, 266, 268, 282], "unless": [15, 19, 179, 292], "miss": [15, 236, 255, 279, 280, 282, 283, 286, 289, 291], "conventionalizecel": [15, 96, 160, 161, 165], "refin": [15, 226], "convention": [15, 96], "symmetr": [15, 96, 160, 161, 188, 257, 282], "basi": [16, 25, 26, 29, 38, 39, 63, 83, 108, 109, 174, 179, 217, 290], "gaussianset": [16, 26, 38, 39, 109, 160, 161], "slaterset": [16, 160, 161], "capabl": [16, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 96, 107, 110, 111, 112, 113, 114, 115, 116, 137, 173, 174, 215, 218, 226], "calcul": [16, 25, 26, 28, 29, 38, 39, 63, 64, 65, 69, 83, 85, 106, 119, 142, 164, 174, 176, 182, 183, 184, 186, 189, 191, 219, 224, 226, 244, 248, 251, 252, 254, 257, 263, 264, 266, 268, 269, 270, 272, 284, 289, 292, 293, 295, 304], "electrontyp": [16, 25, 26, 38, 160, 161], "electron": [16, 24, 25, 26, 29, 39, 217, 251, 252, 268, 270, 289, 292], "pair": [16, 25, 26, 27, 28, 29, 35, 38, 63, 83, 86, 96, 117, 160, 161, 174, 176, 177, 217, 251, 257, 289], "alpha": [16, 25, 26, 42, 141, 143, 160, 161, 166, 170, 285, 289], "beta": [16, 25, 26, 42, 160, 161, 170, 255, 256, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 283], "cannot": [16, 22, 30, 31, 50, 52, 69, 157, 179, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 278], "enumer": [16, 20, 22, 23, 25, 34, 38, 43, 49, 52, 62, 66, 68, 78, 79, 82, 86, 97, 118, 127, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156, 172], "destructor": [16, 25, 28, 38, 52, 85], "setelectroncount": [16, 160, 161], "electroncount": [16, 160, 161], "molecule_": 16, "get": [16, 23, 25, 29, 40, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 85, 86, 88, 91, 92, 96, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 118, 119, 121, 122, 124, 125, 126, 127, 129, 130, 133, 134, 135, 137, 158, 159, 162, 168, 170, 172, 181, 258, 259, 285, 301], "belong": [16, 68, 86, 91, 92], "setnam": [16, 23, 28, 160, 161], "settheorynam": [16, 160, 161], "theorynam": [16, 160, 161], "molecularorbitalcount": [16, 25, 38, 160, 161], "molecular": [16, 25, 26, 29, 38, 39, 63, 83, 105, 162, 167, 168, 169, 170, 171, 172, 174, 181, 193, 195, 196, 207, 211, 214, 219, 221, 223, 246, 248, 249, 251, 255, 257, 258, 262, 263, 264, 265, 266, 270, 271, 282, 284, 289, 290, 292, 295, 296, 301], "orbit": [16, 25, 26, 38, 39, 108, 160, 161, 162, 181, 207, 213, 219, 249, 257, 264, 266, 267, 271, 275, 282, 284, 286, 291, 292, 300, 303], "homo": [16, 160, 161], "given": [16, 23, 24, 25, 27, 29, 40, 43, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 65, 68, 79, 84, 86, 96, 105, 107, 110, 111, 112, 113, 114, 115, 168, 171, 282], "mo": [16, 23, 25, 26, 38, 160, 161, 268, 280, 284, 290], "lumo": [16, 160, 161], "m_electron": [16, 160, 161], "total": [16, 29, 62, 248, 290], "close": [16, 49, 52, 65, 71, 160, 163, 179, 219, 223, 252, 253, 286, 288, 289, 299], "shell": [16, 25, 38, 108, 160, 163, 262, 263, 264, 265], "doubli": 16, "occupi": [16, 52], "hold": [16, 85, 108, 172, 193, 197, 211, 212, 246, 247], "possibli": 16, "bond": [16, 18, 29, 34, 63, 82, 83, 86, 92, 96, 132, 160, 161, 162, 165, 166, 172, 174, 181, 183, 189, 191, 209, 212, 213, 215, 217, 221, 222, 226, 241, 242, 244, 246, 247, 248, 251, 256, 262, 263, 264, 265, 268, 270, 273, 279, 282, 284, 287, 288, 289, 290, 292, 298, 299, 300, 301, 302, 303, 304], "read": [16, 29, 37, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 70, 76, 79, 83, 107, 110, 111, 112, 113, 114, 115, 160, 163, 165, 170, 172, 174, 176, 179, 196, 215, 251, 262, 276, 278, 285, 286, 287, 288, 290, 292], "output": [16, 20, 22, 25, 30, 31, 38, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 66, 69, 83, 93, 107, 108, 110, 111, 112, 113, 114, 115, 157, 163, 164, 168, 169, 170, 173, 174, 216, 223, 226, 251, 253, 254, 262, 263, 267, 272, 280, 284, 289, 290, 291, 292], "necessarili": [16, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278], "m_name": [16, 23, 160, 161], "usual": [16, 172, 259], "referenc": [16, 66, 86], "standard": [16, 63, 71, 83, 91, 92, 93, 96, 118, 135, 159, 167, 168, 169, 170, 172, 173, 174, 179, 207, 218, 273, 278, 286, 290, 292], "m_theorynam": [16, 160, 161], "theori": [16, 63, 83, 174, 179, 219, 290, 296], "bondtempl": [17, 95, 160, 161], "bondtyp": [17, 29, 86, 92, 96, 160, 161, 165], "atom1": [18, 29, 86, 96, 160, 161], "atom2": [18, 29, 86, 96, 160, 161], "setord": [18, 160, 161], "o": [18, 93, 119, 127, 137, 159, 168, 209, 216, 226, 241, 259, 281, 304], "getotheratom": [18, 160, 161], "represent": [19, 22, 42, 63, 83, 135, 173, 174, 179, 207, 216, 262], "rgb": [19, 63, 83, 141, 174], "three": [19, 24, 25, 38, 128, 129, 143, 207, 215, 244, 248, 262], "float": [19, 23, 28, 43, 85, 116, 119, 120, 121, 122, 124, 125, 126, 128, 131, 133, 135, 136, 137, 139, 140, 141, 143, 145, 160, 161, 168, 170, 172, 289], "rang": [19, 22, 63, 83, 125, 127, 129, 135, 141, 143, 168, 170, 174, 177, 217, 248, 257, 289, 301], "intens": [19, 29, 289], "red": [19, 141, 143, 160, 161, 166, 207, 237, 252, 257, 292], "green": [19, 141, 143, 160, 161, 166, 207, 237, 292], "memori": [19, 25, 52, 96, 135, 280, 288, 292], "3": [19, 28, 63, 83, 85, 128, 129, 135, 141, 143, 160, 161, 168, 170, 177, 183, 187, 191, 209, 219, 222, 223, 241, 259, 261, 272, 282, 284, 285, 291, 292, 293, 294, 301, 302, 303], "pass": [19, 23, 28, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 69, 76, 83, 84, 85, 93, 101, 105, 107, 110, 111, 112, 113, 114, 115, 122, 123, 135, 167, 169, 174, 286, 289], "directli": [19, 50, 68, 168, 179, 190, 192, 196, 251, 268], "opengl": [19, 124, 133, 162, 259, 264, 265, 288, 289, 290, 291], "conveni": [19, 29, 44, 49, 50, 52, 67, 68, 86, 162, 215, 220, 290], "written": [19, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 83, 85, 107, 110, 111, 112, 113, 114, 115, 169, 174, 177, 179, 252], "emphasi": 19, "effici": [19, 220, 276, 286], "layout": [19, 66, 88], "black": [19, 133, 209, 241, 245, 247], "integ": [19, 23, 28, 143, 174], "255": [19, 63, 83, 135, 141, 174], "expect": [19, 24, 25, 28, 63, 83, 85, 104, 169, 170, 174, 179, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 283, 290], "align": [20, 22, 133, 141, 174, 181, 182, 183, 186, 191, 192, 219, 242, 266, 280, 290], "see": [20, 29, 52, 63, 65, 79, 83, 86, 96, 106, 135, 143, 162, 169, 173, 174, 184, 187, 188, 191, 192, 209, 217, 236, 251, 262, 276, 301], "setspecif": [20, 160, 161], "detail": [20, 22, 49, 52, 62, 63, 65, 66, 73, 83, 162, 168, 169, 170, 171, 173, 174, 217, 262, 263], "distanceunit": [20, 160, 161], "distanc": [20, 40, 42, 119, 139, 160, 161, 166, 182, 183, 217, 223, 244, 262, 268, 289, 290, 299], "angstrom": [20, 22, 42, 160, 161, 191, 215, 223, 243], "bohr": [20, 160, 161, 191, 215], "setdistanceunit": [20, 160, 161], "spec": 20, "inform": [20, 25, 29, 40, 63, 83, 96, 105, 124, 135, 169, 174, 176, 179, 188, 205, 207, 209, 212, 213, 215, 217, 219, 220, 223, 226, 236, 243, 246, 247, 256, 257, 258, 262, 288], "z": [20, 23, 29, 170, 174, 182, 186, 191, 192, 207, 215, 217, 221, 237, 239, 243, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 285], "6": [20, 22, 28, 63, 75, 83, 85, 124, 159, 160, 161, 168, 170, 172, 174, 191, 223, 259, 261, 266, 273, 275, 278, 290, 296, 302], "carbon": [20, 24, 29, 75, 171, 172, 174, 176, 181, 186, 215, 240, 245, 248, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 292, 295, 301, 302, 303], "l": [20, 120, 179, 259, 290], "c1": [20, 290], "gamess": [20, 108, 174, 217, 262, 263, 264, 265, 266, 267, 269, 273, 280, 282, 289, 290], "lattic": [20, 22, 42, 96, 174, 187, 188], "requir": [20, 25, 50, 63, 66, 83, 124, 143, 159, 168, 169, 172, 173, 174, 176, 179, 212, 224, 253, 255, 262, 302], "A": [20, 22, 25, 27, 29, 32, 37, 42, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67, 68, 69, 71, 76, 79, 80, 82, 83, 86, 87, 88, 91, 92, 93, 96, 97, 99, 100, 101, 103, 105, 107, 110, 111, 112, 113, 114, 115, 116, 123, 125, 127, 133, 134, 135, 137, 143, 162, 169, 174, 177, 179, 180, 183, 189, 190, 192, 194, 195, 197, 209, 212, 215, 217, 221, 222, 240, 241, 245, 252, 253, 257, 259, 262, 263, 264, 265, 266, 267, 282, 295, 301], "liter": [20, 63, 83, 174], "optim": [20, 29, 63, 83, 170, 174, 177, 181, 183, 191, 209, 219, 226, 241, 248, 257, 262, 263, 264, 267, 268, 272, 273, 288, 289, 290, 292, 293, 294, 296, 297, 298, 299, 300, 302, 303, 304], "flag": [20, 22, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 66, 68, 79, 83, 87, 99, 107, 110, 111, 112, 113, 114, 115, 141, 160, 164, 165, 169, 171, 174], "_": [20, 174], "__szxyz110": [20, 174], "replac": [20, 29, 80, 96, 169, 171, 172, 174, 179, 215, 259, 286], "text": [20, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 65, 80, 81, 96, 106, 107, 110, 111, 112, 113, 114, 115, 123, 124, 131, 138, 139, 140, 141, 142, 145, 160, 166, 168, 170, 171, 173, 174, 179, 183, 193, 194, 215, 216, 262, 263, 290, 292, 295], "126214": [20, 174], "765886": [20, 174], "000000": [20, 174], "819345": [20, 174], "564955": [20, 174], "598383": [20, 174], "795127": [20, 174], "310706": [20, 174], "370165": [20, 174], "16": [20, 85, 174, 269, 286], "285330": [20, 174], "757144": [20, 174], "130424": [20, 174], "185837": [20, 174], "548377": [20, 174], "375303": [20, 174], "033768": [20, 174], "794407": [20, 174], "396173": [20, 174], "450760": [20, 174], "generatecoordinateblock": [20, 160, 161], "arrayset": [21, 160, 161], "concret": 21, "_size": 21, "_index": 21, "common": [22, 49, 63, 83, 122, 125, 127, 130, 146, 168, 169, 174, 180, 197, 217, 226, 248, 257, 282], "crystallograph": [22, 184, 262, 263], "option": [22, 49, 50, 52, 62, 64, 65, 66, 69, 73, 74, 76, 84, 93, 96, 101, 116, 135, 137, 141, 143, 160, 161, 163, 164, 165, 167, 168, 170, 171, 172, 173, 176, 177, 183, 186, 191, 217, 219, 225, 242, 246, 252, 256, 257, 262, 263, 264, 273, 276, 280, 282, 286, 292], "bitwis": [22, 50, 66, 141], "variou": [22, 25, 38, 63, 83, 169, 174, 205, 207, 217, 218, 220, 252, 254, 257, 258, 259, 270, 271, 276, 288], "none": [22, 23, 25, 29, 40, 49, 50, 62, 79, 103, 127, 134, 135, 160, 161, 163, 164, 166, 219, 248, 282, 283, 288], "transformatom": [22, 96, 160, 161], "transform": [22, 40, 96, 119, 144, 179, 237, 243], "along": [22, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 71, 73, 74, 96, 107, 110, 111, 112, 113, 114, 115, 162, 168, 170, 173, 186, 191, 211, 237, 243, 282], "wrapatomstounitcel": [22, 160, 161], "adjust": [22, 42, 82, 96, 160, 165, 188, 205, 207, 209, 215, 217, 221, 223, 239, 241, 243, 246, 253, 254, 263, 267, 280, 282, 283, 285, 290, 296], "fraction": [22, 40, 42, 96, 188, 215, 282], "success": [22, 25, 26, 28, 29, 32, 37, 38, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 66, 69, 70, 83, 86, 96, 107, 110, 111, 112, 113, 114, 115, 135, 160, 165, 170], "rotatetostandardorient": [22, 160, 161], "opt": [22, 62, 96, 143, 171, 172], "rotat": [22, 96, 119, 141, 160, 166, 181, 182, 186, 190, 211, 222, 237, 240, 243, 245, 257, 262, 263, 265, 285, 290, 292, 295, 299], "axi": [22, 29, 119, 121, 133, 182, 183, 186, 191, 221, 237, 266], "xy": [22, 38, 160, 161, 182, 186, 191], "plane": [22, 29, 119, 138, 182, 186, 191, 221, 226, 240, 266, 282], "trig": 22, "sinc": [22, 52, 168, 170, 172, 176, 177, 184, 187, 190, 194, 250, 257, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 299], "fragil": 22, "neg": [22, 82, 257], "angl": [22, 42, 119, 209, 217, 221, 223, 241, 244, 262, 263, 273, 288, 289, 290, 292, 303, 304], "found": [22, 29, 40, 44, 50, 63, 68, 78, 79, 80, 81, 83, 85, 86, 125, 127, 162, 171, 174, 176, 207, 211, 212, 215, 216, 217, 220, 247, 250, 253, 257, 258, 259, 270, 271, 272, 273, 274, 275, 276, 277, 278, 285, 286, 287, 288, 289], "http": [22, 52, 85, 173, 176, 179, 191, 194, 195, 217, 259, 276, 284, 285, 286, 288, 289], "xtalopt": [22, 167], "openmolecul": 22, "net": [22, 207, 293], "misc": 22, "rotatetostdorient": 22, "pdf": [22, 262, 263, 264, 265, 266, 267], "setvolum": [22, 160, 161], "real": [22, 42, 43, 170, 268, 290], "newvolum": [22, 96], "isotrop": 22, "scale": [22, 96, 119, 160, 166, 181, 185, 239, 245, 262, 282, 289], "volum": [22, 42, 96, 158, 160, 161, 181, 185, 187, 282], "cubic": [22, 42], "failur": [22, 25, 26, 29, 32, 37, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 83, 96, 107, 110, 111, 112, 113, 114, 115, 135, 179, 287], "nigglireduc": [22, 160, 161], "niggli": [22, 96, 187], "reduct": [22, 96, 187], "produc": [22, 65, 123, 173, 179, 191, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278], "canon": 22, "strive": 22, "gross": 22, "kunstlev": 22, "rw": 22, "sauter": 22, "nk": 22, "pd": 22, "numer": [22, 63, 83, 116, 135, 137, 168, 169, 170, 174, 285], "stabl": [22, 28, 160, 161, 264, 278, 279, 280, 281, 282, 283], "comput": [22, 119, 168, 176, 211, 214, 217, 221, 246, 257, 258, 262, 263, 264, 265, 269, 282, 301], "acta": 22, "crystallographica": 22, "foundat": 22, "crystallographi": [22, 182, 189, 194, 282], "2003": 22, "60": 22, "modifi": [22, 28, 29, 50, 65, 82, 86, 96, 105, 119, 158, 160, 165, 169, 171, 172, 179, 189, 211, 219, 250, 257, 258, 263, 276], "extend": [22, 162, 175, 258, 262, 267, 285, 295, 296], "isnigglireduc": [22, 160, 161], "alreadi": [22, 40, 67, 86, 96, 108, 173, 189, 209, 224, 241, 290], "gruber": 22, "cryst": 22, "1973": 22, "29": [22, 264], "4": [22, 85, 106, 129, 141, 142, 160, 161, 167, 170, 180, 182, 187, 191, 222, 246, 257, 261, 262, 263, 273, 274, 275, 279, 294, 296, 302], "433": 22, "440": [22, 285, 292], "buildsupercel": [22, 96, 160, 161, 165], "supercel": [22, 96, 181, 182, 185, 187], "expand": [22, 66, 69, 188, 189, 221], "upon": [22, 96, 127, 179, 265, 279], "setcellmatrix": [22, 42, 160, 161], "matrix3": [22, 42, 96], "newcellcolmatrix": 22, "ignor": [22, 29, 63, 83, 96, 97, 105, 143, 160, 165, 174, 176, 219, 223, 259, 289], "fractionalcoordin": [22, 160, 161], "unitcel": [22, 29, 86, 160, 161, 165, 170], "cart": [22, 42], "frac": [22, 42], "coord": [22, 29, 63, 83, 170, 172, 174, 286, 289], "atompositions3d": [22, 29, 96, 160, 161, 165], "setfractionalcoordin": [22, 160, 161], "regularli": [23, 147], "grid": [23, 168], "relat": [23, 179, 214, 252, 258], "vdw": [23, 160, 161, 264, 286], "solventaccess": [23, 160, 161], "solventexclud": [23, 160, 161], "esp": [23, 160, 161, 264], "electrondens": [23, 160, 161], "spindens": [23, 160, 161], "fromfil": [23, 160, 161], "min": [23, 160, 161], "max": [23, 160, 161, 292], "maximum": [23, 29, 63, 82, 83, 85, 135, 177], "vector3i": [23, 85], "dimens": [23, 52, 85, 106, 119, 142, 143, 160, 161, 182], "setlimit": [23, 160, 161], "limit": [23, 79, 135, 217], "interv": 23, "dim": [23, 52, 106, 142, 143], "pad": [23, 129, 160, 166, 186], "regular": [23, 63, 83, 174, 290], "dimension": [23, 28, 52, 262, 295], "setdata": [23, 29, 74, 87, 99, 160, 161, 165], "those": [23, 62, 172, 179], "adddata": [23, 160, 161], "closestindex": [23, 160, 161], "closest": 23, "indexvector": [23, 160, 161], "j": [23, 42, 179, 285, 288, 295], "k": [23, 42, 179], "quick": [23, 217, 219, 222, 240, 243, 253, 257, 266, 267, 268, 270, 291], "just": [23, 56, 63, 83, 129, 133, 169, 170, 177, 186, 257, 259], "valuef": [23, 160, 161], "vector3f": [23, 28, 85, 116, 117, 119, 120, 121, 122, 124, 125, 126, 128, 129, 133, 135, 136, 137, 139, 140], "trilinear": 23, "interpol": [23, 143], "quit": [23, 85, 286], "computation": 23, "expens": [23, 52, 85, 179], "setvalu": [23, 43, 44, 160, 161], "fill": [23, 40, 96, 106, 142, 160, 161, 221, 290], "fillstrip": [23, 160, 161], "kfirst": 23, "klast": 23, "stripe": 23, "minvalu": [23, 160, 161], "maxvalu": [23, 160, 161], "name_": [23, 28], "setcubetyp": [23, 160, 161], "cubetyp": [23, 160, 161], "mutex": [23, 28, 160, 161], "lock": [23, 28, 32, 37, 85, 160, 161, 246, 257, 286, 289], "m_min": [23, 85, 160, 161, 165], "m_max": [23, 160, 161], "m_space": [23, 160, 161], "m_point": [23, 160, 161], "m_minvalu": [23, 160, 161], "m_maxvalu": [23, 160, 161], "m_cubetyp": [23, 160, 161], "m_lock": [23, 160, 161], "basic": [24, 40, 85, 165, 167, 209, 216, 248, 266, 289, 295, 301, 303], "automat": [24, 96, 168, 170, 179, 190, 209, 221, 240, 241, 243, 244, 250, 253, 254, 259, 263, 280, 289, 290, 292], "customelementmin": [24, 29], "customelementmax": [24, 29], "entiti": [24, 179], "particl": 24, "md": [24, 288, 292], "simul": [24, 63, 64, 83, 162, 169, 174, 187, 257], "custom": [24, 29, 34, 63, 72, 83, 175, 176, 190, 213, 263, 273, 282, 286, 288, 290], "customelement_aa": 24, "xaa": 24, "aa": 24, "combin": [24, 50, 66, 134, 141, 243, 266, 269, 270, 290], "lowercas": 24, "uniqu": [24, 28, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 83, 86, 91, 92, 96, 107, 110, 111, 112, 113, 114, 115, 143, 167, 168, 170, 173, 174], "radii": [24, 29, 82, 282], "random": [24, 168, 172, 267, 285], "consist": [24, 27, 63, 83, 172, 174], "mass": [24, 29, 73, 160, 161, 282, 288, 290], "elementcount": [24, 160, 161], "atomicnumberfromnam": [24, 160, 161], "capit": 24, "recognis": 24, "invalidel": [24, 29, 96], "dummi": [24, 248, 285], "atomicnumberfromsymbol": [24, 160, 161], "xx": [24, 169], "guessatomicnumb": [24, 160, 161], "str": [24, 140], "attempt": [24, 32, 37, 52, 67, 126, 130, 135, 259], "slower": [24, 246], "reliabl": [24, 296], "atomicnumberfrom": 24, "best": [24, 29, 170, 217, 226, 248, 258, 259], "radiusvdw": [24, 160, 161], "van": [24, 182, 217, 257, 262, 263, 264, 266, 268], "der": [24, 182, 217, 257, 262, 263, 264, 266, 268], "waal": [24, 182, 217, 257, 263, 264, 266, 268], "radiu": [24, 29, 116, 120, 121, 126, 133, 136, 137, 139, 140, 160, 161, 166, 257, 285], "radiuscoval": [24, 160, 161], "coval": [24, 82, 289], "valenceelectron": [24, 160, 161], "valenc": [24, 82, 209, 215, 241, 290], "basisset": [25, 26, 29, 38, 108, 160, 161], "gaussian": [25, 183, 219, 254, 256, 266, 267, 269, 273, 285, 288, 290], "qm": [25, 63, 83, 174, 257, 263], "transpar": [25, 38, 262, 263, 268, 269, 271, 285, 286, 289, 290], "quantum": [25, 38, 169, 219, 251, 253, 254, 257, 284, 292, 295, 299], "mechan": [25, 38, 91, 92, 181, 219, 223, 246, 251, 266, 299, 301, 302], "certain": [25, 29, 38, 96, 179, 217], "hierarchi": [25, 38], "built": [25, 38, 104, 182, 183, 189, 191, 209, 241, 258, 259, 273, 280], "gto": 25, "p": [25, 38, 87, 108, 158, 160, 161, 184, 226, 262, 263, 264, 265, 266, 267], "compos": [25, 28, 38, 96], "contract": [25, 38, 179], "coeffici": [25, 38], "expon": [25, 38], "orthogon": [25, 38], "independ": [25, 38, 50, 179, 268], "That": [25, 38, 257, 282, 283], "px": [25, 38, 160, 161], "py": [25, 38, 160, 161, 170, 172, 176, 268, 288], "pz": [25, 38, 160, 161], "five": [25, 38, 207, 248], "six": [25, 38, 207], "sp": [25, 108, 160, 161, 301, 303], "d5": [25, 108, 160, 161], "f7": [25, 108, 160, 161], "g9": [25, 160, 161], "h11": [25, 160, 161], "i13": [25, 160, 161], "uu": [25, 38, 108, 160, 161], "addbasi": [25, 160, 161], "addgto": [25, 160, 161], "setmolecularorbit": [25, 160, 161], "correctli": [25, 105, 168, 170, 187, 224, 270, 271, 276, 292], "sequenc": [25, 63, 83, 96, 174, 190, 192], "setcount": [25, 160, 161], "setactivesetstep": [25, 160, 161], "matrix": [25, 38, 42, 43, 96, 119, 135, 160, 161, 262, 263, 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"script-entry-points"]], "Specifying parameters with \u2013print-options": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md1"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md15"]], "Fixed Mutually-Exclusive Parameter Lists": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md2"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md16"]], "Short Free-Form Text Parameters": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md3"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md17"], [177, "short-free-form-text-parameters"]], "Existing files": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md4"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md18"], [177, "existing-files"]], "Clamped Integer Values": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md5"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md19"]], "Boolean Parameters": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md6"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md20"], [177, "boolean-parameters"]], "Special Parameters": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md7"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md21"], [174, "special-parameters"]], "Syntax Highlighting": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md8"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md22"], [174, "syntax-highlighting"]], "Requesting Full Structure of Current Molecule": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md9"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md23"], [174, "requesting-full-structure-of-current-molecule"]], "Handling User Selections: \u2013generate-input": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md10"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md24"]], "Automatic Generation of Geometry": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md11"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md25"], [174, "automatic-generation-of-geometry"]], "Error Handling": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md12"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md26"], [174, "error-handling"]], "Debugging": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md13"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md27"], [169, "debugging"], [174, "debugging"]], "Class Avogadro::QtGui::ElementTranslator": [[75, "class-avogadro-qtgui-elementtranslator"]], "Class Avogadro::Io::MdlFormat": [[56, "class-avogadro-io-mdlformat"]], "Class Avogadro::Io::TrrFormat": [[60, "class-avogadro-io-trrformat"]], "Class Avogadro::MoleQueue::BatchJob": [[62, "class-avogadro-molequeue-batchjob"]], "Class Avogadro::Io::OutcarFormat": [[57, "class-avogadro-io-outcarformat"]], "Class Avogadro::QtGui::ExtensionPluginFactory": [[77, "class-avogadro-qtgui-extensionpluginfactory"]], "Class Avogadro::Io::XyzFormat": [[61, "class-avogadro-io-xyzformat"]], "Class Avogadro::QtGui::CustomElementDialog": [[72, "class-avogadro-qtgui-customelementdialog"]], "Hydrogen Molecule": [[300, "hydrogen-molecule"]], "Task": [[300, "task"], [299, "task"], [302, "task"], [304, "task"], [303, "task"], [298, "task"], [294, "task"], [296, "task"]], "Solution": [[300, "solution"], [299, "solution"], [302, "solution"], [304, "solution"], [303, "solution"], [297, "solution"], [293, "solution"]], "See also": [[300, "see-also"], [299, "see-also"], [302, "see-also"], [304, "see-also"], [303, "see-also"], [298, "see-also"], [294, "see-also"], [296, "see-also"]], "Sources": [[300, "sources"], [299, "sources"], [304, "sources"]], "Teach": [[301, "teach"]], "Publications": [[301, "publications"]], "Activities": [[301, "activities"]], "General Chemistry": [[301, "general-chemistry"]], "Organic Chemistry": [[301, "organic-chemistry"]], "Biochemistry:": [[301, "biochemistry"]], "Hydrogen Clusters": [[299, "hydrogen-clusters"]], "Issues": [[299, "issues"]], "Markovnikov\u2019s Rule": [[302, "markovnikovs-rule"]], "Further reading": [[302, "further-reading"], [303, "further-reading"], [296, "further-reading"], [293, "further-reading"]], "Water": [[304, "water"]], "Organic Hybridization": [[303, "organic-hybridization"]], "1,3-diaxial interactions": [[297, "diaxial-interactions"]], "Tasks": [[297, "tasks"], [293, "tasks"]], "HCN dipole": [[298, "hcn-dipole"]], "Class Avogadro::QtOpenGL::GLWidget": [[105, "class-avogadro-qtopengl-glwidget"]], "Class Avogadro::QtGui::PeriodicTableView": [[90, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::ToolPluginFactory": [[102, "class-avogadro-qtgui-toolpluginfactory"]], "Class Avogadro::QtGui::MultiViewWidget": [[88, "class-avogadro-qtgui-multiviewwidget"]], "Class Avogadro::QtGui::RWAtom": [[94, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::QtGui::ScenePluginFactory": [[98, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QtGui::HydrogenTools": [[82, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtGui::ViewFactory": [[103, "class-avogadro-qtgui-viewfactory"]], "Class Avogadro::QtOpenGL::QtTextRenderStrategy": [[106, "class-avogadro-qtopengl-qttextrenderstrategy"]], "Class Avogadro::QtGui::RWMolecule": [[96, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::ToolPlugin": [[101, "class-avogadro-qtgui-toolplugin"]], "Class Avogadro::QtGui::MeshGenerator": [[85, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::PeriodicTableScene": [[89, "class-avogadro-qtgui-periodictablescene"]], "Class Avogadro::QtOpenGL::ActiveObjects": [[104, "class-avogadro-qtopengl-activeobjects"]], "Class Avogadro::QtGui::ScenePlugin": [[97, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::QtGui::PythonScript": [[93, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::ScenePluginModel": [[99, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QtGui::InterfaceWidget": [[84, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::ScriptLoader": [[100, "class-avogadro-qtgui-scriptloader"]], "Class Avogadro::QtGui::InterfaceScript": [[83, "class-avogadro-qtgui-interfacescript"]], "Class Avogadro::QtGui::Molecule": [[86, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::PersistentBond": [[92, "class-avogadro-qtgui-persistentbond"]], "Class Avogadro::QtGui::RWBond": [[95, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::PersistentAtom": [[91, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QuantumIO::GAMESSUSOutput": [[107, "class-avogadro-quantumio-gamessusoutput"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[81, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QtGui::MoleculeModel": [[87, "class-avogadro-qtgui-moleculemodel"]], "Avogadro 0.9.0": [[268, "avogadro-0-9-0"]], "What\u2019s New": [[268, "whats-new"], [263, "whats-new"], [264, "whats-new"], [267, "whats-new"], [269, "whats-new"], [265, "whats-new"], [266, "whats-new"], [278, "whats-new"], [272, "whats-new"], [271, "whats-new"], [280, "whats-new"], [273, "whats-new"], [277, "whats-new"], [270, "whats-new"], [282, "whats-new"], [274, "whats-new"], [275, "whats-new"], [281, "whats-new"], [276, "whats-new"], [279, "whats-new"], [283, "whats-new"]], "Known Issues & Limitations": [[268, "known-issues-limitations"], [263, "known-issues-limitations"], [264, "known-issues-limitations"], [267, "known-issues-limitations"], [269, "known-issues-limitations"], [265, "known-issues-limitations"], [262, "known-issues-limitations"], [266, "known-issues-limitations"], [278, "known-issues-limitations"], [272, "known-issues-limitations"], [271, "known-issues-limitations"], [273, "known-issues-limitations"], [277, "known-issues-limitations"], [282, "known-issues-limitations"], [274, "known-issues-limitations"], [275, "known-issues-limitations"], [276, "known-issues-limitations"], [283, "known-issues-limitations"]], "Avogadro 0.2.0": [[263, "avogadro-0-2-0"]], "Interface Changes": [[256, "interface-changes"]], "Save vs Export": [[256, "save-vs-export"]], "Menu organization": [[256, "menu-organization"]], "Input generators": [[256, "input-generators"]], "Auto-Optimize Tool": [[246, "auto-optimize-tool"]], "Force Fields & Algorithms": [[246, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[246, "fixing-ignoring-selections"]], "Avogadro 0.6.0": [[264, "avogadro-0-6-0"]], "Version History": [[261, "version-history"]], "Install": [[260, "install"], [258, "install"]], "Viewing Electrostatic Potential Maps": [[252, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[252, "changing-surface-settings"]], "Avogadro 0.8.1": [[267, "avogadro-0-8-1"]], "Tutorials": [[249, "tutorials"], [249, null]], "Using QTAIM (Atoms in Molecules) Analysis": [[251, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[251, "start-with-a-wfn-file"]], "Major New Features": [[257, "major-new-features"]], "Speed and stability": [[257, "speed-and-stability"]], "Rendering": [[257, "rendering"], [275, "rendering"], [276, "rendering"]], "New real-time shadows and depth effects": [[257, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose-contact\u201d rendering": [[257, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[257, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon/ribbon styles for proteins": [[257, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[257, "layers"]], "Symmetry properties": [[257, "symmetry-properties"]], "Template tool": [[257, "template-tool"]], "Solvent-accessible and solvent-excluded surfaces": [[257, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible electrostatics models": [[257, "flexible-electrostatics-models"]], "New analysis tools": [[257, "new-analysis-tools"]], "Python commands and extensions": [[257, "python-commands-and-extensions"]], "Python scripting and Jupyter integration": [[257, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[257, "new-and-updated-interfaces-to-external-programs"]], "Navigation Tool": [[245, "navigation-tool"]], "Avogadro 0.9.1": [[269, "avogadro-0-9-1"]], "Avogadro 0.6.1": [[265, "avogadro-0-6-1"]], "Avogadro 0.1.0": [[262, "avogadro-0-1-0"]], "What Works": [[262, "what-works"]], "Template Tool": [[248, "template-tool"]], "Inserting Atoms with Specific Geometry": [[248, "inserting-atoms-with-specific-geometry"]], "Attaching Ligands": [[248, "attaching-ligands"]], "Attaching Functional Groups": [[248, "attaching-functional-groups"]], "Creating New Ligands": [[248, "creating-new-ligands"]], "Creating New Haptic Ligands": [[248, "creating-new-haptic-ligands"]], "Viewing Molecular Orbitals": [[253, "viewing-molecular-orbitals"]], "Configure": [[253, "configure"]], "Viewing Vibrations": [[254, "viewing-vibrations"]], "Manipulation Tool": [[243, "manipulation-tool"]], "Basic usage": [[243, "basic-usage"], [237, "basic-usage"]], "Pane options": [[243, "pane-options"], [237, "pane-options"]], "Building Source Code": [[259, "building-source-code"]], "Cloning Repositories": [[259, "cloning-repositories"]], "Updating": [[259, "updating"]], "Prerequisites": [[259, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[259, "debian-based-distribution-or-ubuntu"]], "Fedora 39": [[259, "fedora-39"]], "Building": [[259, "building"]], "Finding Qt, Windows Generators": [[259, "finding-qt-windows-generators"]], "Normal Development": [[259, "normal-development"]], "Build Tree Layout": [[259, "build-tree-layout"]], "Running Executables": [[259, "running-executables"]], "Building Packages": [[259, "building-packages"]], "What\u2019s New in Avogadro 2": [[255, "whats-new-in-avogadro-2"]], "Avogadro 0.8.0": [[266, "avogadro-0-8-0"]], "Measure Tool": [[244, "measure-tool"]], "Naming a Molecule": [[250, "naming-a-molecule"]], "Selection Tool": [[247, "selection-tool"]], "Features": [[258, "features"], [285, "features"]], "Resources": [[258, "resources"]], "Connecting with the Avogadro community": [[258, "connecting-with-the-avogadro-community"]], "Avogadro 1.0.0": [[278, "avogadro-1-0-0"]], "Troubleshooting": [[278, "troubleshooting"]], "Avogadro 0.9.4": [[272, "avogadro-0-9-4"]], "Alkene Isomers": [[294, "alkene-isomers"]], "Basic VSEPR": [[296, "basic-vsepr"]], "Avogadro 1.2.0": [[284, "avogadro-1-2-0"]], "Educational Publications Using Avogadro": [[295, "educational-publications-using-avogadro"]], "Yes We Chem": [[295, "yes-we-chem"]], "Computational Chemistry": [[295, "computational-chemistry"]], "Spectra / Spectroscopy": [[295, "spectra-spectroscopy"]], "Chemical Reactions and Mechanisms": [[295, "chemical-reactions-and-mechanisms"]], "Materials / Nano": [[295, "materials-nano"]], "Cheminformatics": [[295, "cheminformatics"]], "3D Printing and VR": [[295, "d-printing-and-vr"]], "Remote Teaching": [[295, "remote-teaching"]], "Avogadro 0.9.3": [[271, "avogadro-0-9-3"]], "Avogadro v1.95.0": [[286, "avogadro-v1-95-0"]], "Changes": [[286, "changes"], [288, "changes"]], "\u2728 Features": [[286, "features"], [292, "features"], [288, "features"], [290, "features"], [287, "features"], [289, "features"]], "\ud83d\udc1b Bug Fixes": [[286, "bug-fixes"], [285, "bug-fixes"], [292, "bug-fixes"], [291, "bug-fixes"], [288, "bug-fixes"], [290, "bug-fixes"], [287, "bug-fixes"], [289, "bug-fixes"]], "\ud83e\uddf0 Maintenance": [[286, "maintenance"], [285, "maintenance"], [291, "maintenance"], [288, "maintenance"], [290, "maintenance"], [287, "maintenance"], [289, "maintenance"]], "\ud83d\udcda Translations": [[286, "translations"], [292, "translations"], [291, "translations"], [288, "translations"], [290, "translations"], [287, "translations"], [289, "translations"]], "Avogadro v1.94.0": [[285, "avogadro-v1-94-0"]], "\ud83d\udc0d Python Improvements": [[285, "python-improvements"]], "Avogadro v1.99.0": [[292, "avogadro-v1-99-0"]], "\ud83c\udf1f Highlights (tldr)": [[292, "highlights-tldr"], [290, "highlights-tldr"]], "\ud83d\udc0d Scripting / Plugin Improvements": [[292, "scripting-plugin-improvements"]], "\ud83d\ude80 Performance Improvements": [[292, "performance-improvements"], [290, "performance-improvements"], [289, "performance-improvements"]], "\ud83e\uddf0 Builds / Maintenance": [[292, "builds-maintenance"]], "Avogadro v1.0.2": [[280, "avogadro-v1-0-2"]], "Known Issue": [[280, "known-issue"]], "Avogadro 0.9.5": [[273, "avogadro-0-9-5"]], "Avogadro v0.9.9": [[277, "avogadro-v0-9-9"]], "Avogadro v1.98.1": [[291, "avogadro-v1-98-1"]], "Avogadro v1.96.0": [[288, "avogadro-v1-96-0"]], "\ud83d\ude80 Performance Fixes": [[288, "performance-fixes"]], "Avogadro 0.9.2": [[270, "avogadro-0-9-2"]], "Depende\nKnown Issues & Limitations": [[270, "depende-known-issues-limitations"]], "Avogadro v1.98.0": [[290, "avogadro-v1-98-0"]], "Acid-Base Properties of Amino Acids": [[293, "acid-base-properties-of-amino-acids"]], "Avogadro v1.1.0": [[282, "avogadro-v1-1-0"]], "Interface": [[282, "interface"], [279, "interface"], [283, "interface"]], "Tools": [[282, "tools"], [276, "tools"], [283, "tools"], [242, "tools"], [242, null]], "Commands / Extensions": [[282, "commands-extensions"], [283, "commands-extensions"]], "Rendering / Display": [[282, "rendering-display"], [283, "rendering-display"]], "Avogadro 0.9.6": [[274, "avogadro-0-9-6"]], "Avogadro 0.9.7": [[275, "avogadro-0-9-7"]], "Extensions": [[275, "extensions"], [276, "extensions"], [208, "extensions"]], "Python": [[275, "python"]], "Avogadro v1.0.3": [[281, "avogadro-v1-0-3"]], "Avogadro v0.9.8": [[276, "avogadro-v0-9-8"]], "Avogadro v1.0.1": [[279, "avogadro-v1-0-1"]], "Avogadro v1.1.1": [[283, "avogadro-v1-1-1"]], "Avogadro v1.95.1": [[287, "avogadro-v1-95-1"]], "Avogadro v1.97.0": [[289, "avogadro-v1-97-0"]], "Highlights (tldr)": [[289, "highlights-tldr"]], "Class Avogadro::Core::SlaterSetTools": [[39, "class-avogadro-core-slatersettools"]], "Class Avogadro::Core::SharedMutex": [[37, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Io::Hdf5DataFormat": [[52, "class-avogadro-io-hdf5dataformat"]], "Class Avogadro::Io::DcdFormat": [[48, "class-avogadro-io-dcdformat"]], "Class Avogadro::Core::Graph": [[27, "class-avogadro-core-graph"]], "Class Avogadro::Core::UnitCell": [[42, "class-avogadro-core-unitcell"]], "Class Avogadro::Core::Mutex": [[32, "class-avogadro-core-mutex"]], "Class Avogadro::Core::SpaceGroups": [[40, "class-avogadro-core-spacegroups"]], "Class Avogadro::Core::MoleculeDeserializer": [[30, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Core::Mesh": [[28, "class-avogadro-core-mesh"]], "Class Avogadro::Core::ResidueData": [[35, "class-avogadro-core-residuedata"]], "Class Avogadro::Core::SlaterSet": [[38, "class-avogadro-core-slaterset"]], "Class Avogadro::Core::VariantMap": [[44, "class-avogadro-core-variantmap"]], "Class Avogadro::Io::CmlFormat": [[47, "class-avogadro-io-cmlformat"]], "Class Avogadro::Core::SymbolAtomTyper": [[41, "class-avogadro-core-symbolatomtyper"]], "Class Avogadro::Io::FileFormatManager": [[50, "class-avogadro-io-fileformatmanager"]], "Class Avogadro::Core::Variant": [[43, "class-avogadro-core-variant"]], "Class Avogadro::Core::RingPerceiver": [[36, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::Molecule": [[29, "class-avogadro-core-molecule"]], "Class Avogadro::Core::NameAtomTyper": [[33, "class-avogadro-core-nameatomtyper"]], "Class Avogadro::Core::Residue": [[34, "class-avogadro-core-residue"]], "Class Avogadro::Io::CjsonFormat": [[46, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Io::GromacsFormat": [[51, "class-avogadro-io-gromacsformat"]], "Class Avogadro::Io::FileFormat": [[49, "class-avogadro-io-fileformat"]], "Class Avogadro::Io::LammpsDataFormat": [[53, "class-avogadro-io-lammpsdataformat"]], "Class Avogadro::Core::MoleculeSerializer": [[31, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[45, "class-avogadro-core-internal-arrayrefcontainer"]], "Bond-Centric Manipulation Tool": [[240, "bond-centric-manipulation-tool"]], "Starting with the basics:": [[240, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[240, "adjusting-bonds-and-torsion-angles"]], "Extensions Menu": [[217, "extensions-menu"]], "Animation": [[217, "animation"]], "Optimize Geometry": [[217, "optimize-geometry"]], "Molecular Mechanics": [[217, "molecular-mechanics"]], "Setup Force Field\u2026": [[217, "setup-force-field"]], "Calculate Energy": [[217, "calculate-energy"]], "Conformer Search": [[217, "conformer-search"]], "Constraints": [[217, "constraints"], [223, "constraints"]], "Ignore Selection": [[217, "ignore-selection"]], "Fix Selected Atoms": [[217, "fix-selected-atoms"]], "Avogadro Extensions\u2013Plugins": [[217, "avogadro-extensionsplugins"]], "General \u201cHow To\u201d for Plugins": [[217, "general-how-to-for-plugins"]], "Running Gaussian": [[217, "running-gaussian"]], "Molecular Orbitals": [[217, "molecular-orbitals"]], "QTAIM (Quantum Theory of Atoms in Molecules)": [[217, "qtaim-quantum-theory-of-atoms-in-molecules"], [207, "qtaim-quantum-theory-of-atoms-in-molecules"]], "Spectra\u2026": [[217, "spectra"]], "Create Surfaces\u2026": [[217, "create-surfaces"]], "File Menu": [[218, "file-menu"]], "New": [[218, "new"]], "Open": [[218, "open"]], "Open Recent": [[218, "open-recent"]], "Close": [[218, "close"]], "Save": [[218, "save"]], "Save As\u2026": [[218, "save-as"]], "Revert to Saved": [[218, "revert-to-saved"]], "Import": [[218, "import"]], "Export": [[218, "export"]], "Menus": [[219, "menus"], [219, null]], "Select Menu": [[220, "select-menu"]], "Select All": [[220, "select-all"], [216, "select-all"]], "Select None": [[220, "select-none"], [216, "select-none"]], "Invert Selection": [[220, "invert-selection"]], "Select SMARTS\u2026": [[220, "select-smarts"]], "Select by Element\u2026": [[220, "select-by-element"]], "Select by Residue\u2026": [[220, "select-by-residue"]], "Select Solvent": [[220, "select-solvent"]], "Add Name Selection\u2026": [[220, "add-name-selection"]], "Optimizing Geometry": [[225, "optimizing-geometry"]], "Optimization": [[225, null]], "Introduction to Molecular Mechanics": [[226, "introduction-to-molecular-mechanics"]], "UFF": [[226, "uff"]], "MMFF94(s)": [[226, "mmff94-s"]], "GAFF": [[226, "gaff"]], "Auto-Rotate Tool": [[239, "auto-rotate-tool"]], "Language": [[236, "language"]], "View Menu": [[221, "view-menu"]], "New View": [[221, "new-view"]], "Duplicate View": [[221, "duplicate-view"]], "Detach View": [[221, "detach-view"]], "Close View": [[221, "close-view"]], "Center": [[221, "center"]], "Align View to Axes": [[221, "align-view-to-axes"]], "Full Screen": [[221, "full-screen"]], "Reset Display Types": [[221, "reset-display-types"]], "Set Background Color\u2026": [[221, "set-background-color"]], "Projection": [[221, "projection"]], "Display Axes": [[221, "display-axes"]], "Debug Information": [[221, "debug-information"]], "Use Quick Render": [[221, "use-quick-render"]], "All Molecules in File\u2026": [[221, "all-molecules-in-file"]], "Crystal View Options\u2026": [[221, "crystal-view-options"]], "Properties": [[221, "properties"]], "Draw Tool": [[241, "draw-tool"]], "Creating Carbon Dioxide": [[241, "creating-carbon-dioxide"]], "Edit Menu": [[216, "edit-menu"]], "Undo": [[216, "undo"]], "Redo": [[216, "redo"]], "Cut": [[216, "cut"]], "Copy": [[216, "copy"]], "Copy As": [[216, "copy-as"]], "Paste": [[216, "paste"]], "Clear": [[216, "clear"]], "Enabling additional force fields": [[224, "enabling-additional-force-fields"]], "Creating an avogadro conda environment": [[224, "creating-an-avogadro-conda-environment"]], "Setting the Python path": [[224, "setting-the-python-path"]], "Animation Tool": [[238, "animation-tool"]], "Align Tool": [[237, "align-tool"]], "Finding Conformers of Molecules": [[222, "finding-conformers-of-molecules"]], "Start with your molecule of interest": [[222, "start-with-your-molecule-of-interest"]], "Optimize the geometry": [[222, "optimize-the-geometry"]], "Change the force field options": [[222, "change-the-force-field-options"]], "Set the conformer search options": [[222, "set-the-conformer-search-options"]], "Pick a search method and start the search": [[222, "pick-a-search-method-and-start-the-search"]], "Geometry Constraints": [[223, "geometry-constraints"]], "Example": [[223, "example"]], "Optimizations": [[223, "optimizations"]], "Example cont.": [[223, "example-cont"]], "Display Types": [[206, "display-types"]], "Introduction": [[211, "introduction"]], "Opening a file": [[211, "opening-a-file"]], "Importing by name": [[211, "importing-by-name"]], "Navigation": [[211, "navigation"]], "Different Display Styles": [[207, "different-display-styles"]], "Locating Display Types": [[207, "locating-display-types"]], "Axes": [[207, "axes"]], "Ball and Stick": [[207, "ball-and-stick"]], "Cartoon": [[207, "cartoon"]], "Dipole": [[207, "dipole"]], "Force": [[207, "force"]], "Hydrogen Bond": [[207, "hydrogen-bond"]], "Label": [[207, "label"]], "Polygon": [[207, "polygon"]], "Ribbon": [[207, "ribbon"]], "Ring": [[207, "ring"]], "Stick": [[207, "stick"]], "Surfaces": [[207, "surfaces"]], "Van der Waals Spheres": [[207, "van-der-waals-spheres"]], "Wireframe": [[207, "wireframe"]], "Building with SMILES": [[193, "building-with-smiles"]], "Coloring Part of a Molecules": [[205, "coloring-part-of-a-molecules"]], "Hemoglobin": [[205, "hemoglobin"]], "Select by Residue": [[205, "select-by-residue"]], "Select by Element": [[205, "select-by-element"]], "Making Selections": [[212, "making-selections"]], "Importing from the Protein Data Bank (PDB)": [[194, "importing-from-the-protein-data-bank-pdb"]], "Importing Directly": [[194, "importing-directly"]], "Reading a Downloaded PDB file": [[194, "reading-a-downloaded-pdb-file"]], "Insert Molecular Fragments": [[197, "insert-molecular-fragments"]], "Guide": [[214, "guide"]], "Avogadro 2": [[214, "avogadro-2"]], "Building a Supercell": [[189, "building-a-supercell"]], "Creating a Surface": [[189, "creating-a-surface"]], "Saving Files": [[213, "saving-files"]], "Exporting to other formats": [[213, "exporting-to-other-formats"]], "Building Molecules": [[196, "building-molecules"], [196, null]], "Building a Peptide": [[190, "building-a-peptide"]], "Build Menu": [[215, "build-menu"]], "Cartesian Editor\u2026": [[215, "cartesian-editor"]], "1. Sort by\u2026": [[215, "sort-by"]], "2. Unit of Measure": [[215, "unit-of-measure"]], "3. Editing & Modifying Data": [[215, "editing-modifying-data"]], "Change H to Methyl": [[215, "change-h-to-methyl"]], "Add Hydrogens": [[215, "add-hydrogens"]], "Add Hydrogens for pH\u2026": [[215, "add-hydrogens-for-ph"]], "Remove Hydrogens": [[215, "remove-hydrogens"]], "Insert": [[215, "insert"]], "Invert Chirality": [[215, "invert-chirality"]], "Super Cell Builder\u2026": [[215, "super-cell-builder"]], "Nanotube Builder\u2026": [[215, "nanotube-builder"]], "Building Carbon Nanotubes": [[191, "building-carbon-nanotubes"]], "Importing Molecules by Name": [[195, "importing-molecules-by-name"]], "Drawing Molecules": [[209, "drawing-molecules"]], "Creating carbon dioxide": [[209, "creating-carbon-dioxide"]], "Getting Started": [[210, "getting-started"]], "Building DNA or RNA": [[192, "building-dna-or-rna"]], "Scaling Crystal Cell Volume": [[188, "scaling-crystal-cell-volume"]], "Script Plugins": [[175, "script-plugins"], [162, "script-plugins"]], "Charges / Electrostatics": [[168, "charges-electrostatics"]], "Identify the Script with --metadata": [[168, "identify-the-script-with-metadata"], [170, "identify-the-script-with-metadata"]], "Calculating Atomic Partial Charges with --charge": [[168, "calculating-atomic-partial-charges-with-charge"]], "Generating Electrostatic Potentials with --potential": [[168, "generating-electrostatic-potentials-with-potential"]], "Building Molecule-Surface Interactions": [[186, "building-molecule-surface-interactions"]], "Start with a generated Crystal Surface": [[186, "start-with-a-generated-crystal-surface"]], "New Window: Create our Molecule": [[186, "new-window-create-our-molecule"]], "Command Scripts": [[169, "command-scripts"]], "Specifying UI options with \u2013print-options": [[169, "specifying-ui-options-with-print-options"]], "Returning Data": [[169, "returning-data"]], "Returning Data in a Specific File Format": [[169, "returning-data-in-a-specific-file-format"]], "Appending New Atoms and Bonds": [[169, "appending-new-atoms-and-bonds"]], "Bonding New Atoms": [[169, "bonding-new-atoms"]], "Selected Atoms": [[169, "selected-atoms"]], "Perceiving Crystall Symmetry": [[184, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[184, "open-a-crystal-file"]], "QtGui Classes": [[165, "qtgui-classes"]], "Energy / Force Fields": [[170, "energy-force-fields"]], "Calculating Energies and Gradients": [[170, "calculating-energies-and-gradients"]], "Unit Cells, Total Charge, and Spin Multiplicity": [[170, "unit-cells-total-charge-and-spin-multiplicity"]], "Lattice Vectors and Fractional Coordinates": [[170, "lattice-vectors-and-fractional-coordinates"]], "Building a Polymer Unit Cell": [[183, "building-a-polymer-unit-cell"]], "IO Classes": [[163, "io-classes"]], "Avogadro Remote Procedure Call (RPC)": [[167, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[167, "rpc-protocol"]], "Methods": [[167, "methods"]], "Installing Script Plugins": [[176, "installing-script-plugins"]], "Directories": [[176, "directories"]], "Plugin Packages and Repositories": [[176, "plugin-packages-and-repositories"]], "Adding to the Plugin Directory": [[176, "adding-to-the-plugin-directory"]], "Rendering Classes": [[166, "rendering-classes"]], "Example Plugin Script - Part 2": [[172, "example-plugin-script-part-2"]], "Providing Input to Run Command": [[172, "providing-input-to-run-command"]], "runCommand() Function": [[172, "runcommand-function"]], "Operation Function": [[172, "operation-function"]], "Retrieving necessary components": [[172, "retrieving-necessary-components"]], "Support for Selection": [[172, "support-for-selection"]], "Sample Input and Output": [[172, "sample-input-and-output"]], "Script Interfaces": [[177, "script-interfaces"]], "Fixed String Lists (Pop-up menus)": [[177, "fixed-string-lists-pop-up-menus"]], "Integer Values": [[177, "integer-values"]], "Floating-point values": [[177, "floating-point-values"]], "Making a Crystal Surface Slab": [[182, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[182, "import-the-appropriate-crystal-structure"]], "Develop": [[162, "develop"]], "External Scripting": [[162, "external-scripting"]], "Libraries": [[162, "libraries"]], "Main Classes": [[162, "main-classes"]], "Building Materials": [[185, "building-materials"], [185, null]], "Input Generators": [[174, "input-generators"]], "Specifying parameters with --print-options": [[174, "specifying-parameters-with-print-options"]], "Handling User Selections: --generate-input": [[174, "handling-user-selections-generate-input"]], "Coordinate Blocks": [[174, "coordinate-blocks"]], "License": [[179, "license"]], "Creative Commons Attribution-ShareAlike 4.0 International": [[179, "creative-commons-attribution-sharealike-4-0-international"]], "Using Creative Commons Public Licenses": [[179, "using-creative-commons-public-licenses"]], "Creative Commons Attribution-ShareAlike 4.0 International Public License": [[179, "creative-commons-attribution-sharealike-4-0-international-public-license"]], "Section 1 \u2013 Definitions.": [[179, "section-1-definitions"]], "Section 2 \u2013 Scope.": [[179, "section-2-scope"]], "Section 3 \u2013 License Conditions.": [[179, "section-3-license-conditions"]], "Section 4 \u2013 Sui Generis Database Rights.": [[179, "section-4-sui-generis-database-rights"]], "Section 5 \u2013 Disclaimer of Warranties and Limitation of Liability.": [[179, "section-5-disclaimer-of-warranties-and-limitation-of-liability"]], "Section 6 \u2013 Term and Termination.": [[179, "section-6-term-and-termination"]], "Section 7 \u2013 Other Terms and Conditions.": [[179, "section-7-other-terms-and-conditions"]], "Section 8 \u2013 Interpretation.": [[179, "section-8-interpretation"]], "VTK Classes": [[178, "vtk-classes"]], "Reducing Crystals to a Primitive Unit Cell": [[187, "reducing-crystals-to-a-primitive-unit-cell"]], "MoleQueue Classes": [[164, "molequeue-classes"]], "Table of contents": [[181, "table-of-contents"]], "Example Plugin Script - Part 1": [[171, "example-plugin-script-part-1"]], "The Main function:": [[171, "the-main-function"]], "Input Arguments": [[171, "input-arguments"]], "getOptions() Function": [[171, "getoptions-function"]], "File Formats": [[173, "file-formats"]], "Identify the Format with --metadata": [[173, "identify-the-format-with-metadata"]], "Reading a format with --read": [[173, "reading-a-format-with-read"]], "Writing a format with --write": [[173, "writing-a-format-with-write"]], "Avogadro: Molecular Editor and Visualization": [[180, "avogadro-molecular-editor-and-visualization"]], "Class Avogadro::TypeTraits< unsigned short >": [[156, "class-avogadro-typetraits-unsigned-short"]], "Class Avogadro::Rendering::VRMLVisitor": [[145, "class-avogadro-rendering-vrmlvisitor"]], "Class Avogadro::Rendering::Texture2D": [[143, "class-avogadro-rendering-texture2d"]], "Class Avogadro::TypeTraits< char >": [[149, "class-avogadro-typetraits-char"]], "Class Avogadro::Rendering::VolumeGeometry": [[147, "class-avogadro-rendering-volumegeometry"]], "Class vtkAvogadroActor": [[159, "class-vtkavogadroactor"]], "Class Avogadro::VTK::vtkGLWidget": [[158, "class-avogadro-vtk-vtkglwidget"]], "Class Avogadro::TypeTraits< double >": [[150, "class-avogadro-typetraits-double"]], "Class Avogadro::Rendering::ShaderProgram": [[135, "class-avogadro-rendering-shaderprogram"]], "Class Avogadro::TypeTraits": [[148, "class-avogadro-typetraits"]], "Class Avogadro::TypeTraits< short >": [[153, "class-avogadro-typetraits-short"]], "Class Avogadro::Rendering::TextLabel2D": [[138, "class-avogadro-rendering-textlabel2d"]], "Class Avogadro::Rendering::SphereGeometry": [[137, "class-avogadro-rendering-spheregeometry"]], "Core Classes": [[161, "core-classes"]], "Class Avogadro::VTK::VtkPlot": [[157, "class-avogadro-vtk-vtkplot"]], "Class List": [[160, "class-list"]], "Class Avogadro::Rendering::TextProperties": [[141, "class-avogadro-rendering-textproperties"]], "Class Avogadro::Rendering::TransformNode": [[144, "class-avogadro-rendering-transformnode"]], "Class Avogadro::Rendering::Sphere": [[136, "class-avogadro-rendering-sphere"]], "Class Avogadro::TypeTraits< unsigned char >": [[154, "class-avogadro-typetraits-unsigned-char"]], "Class Avogadro::Rendering::TextRenderStrategy": [[142, "class-avogadro-rendering-textrenderstrategy"]], "Class Avogadro::TypeTraits< unsigned int >": [[155, "class-avogadro-typetraits-unsigned-int"]], "Class Avogadro::Rendering::TextLabelBase": [[140, "class-avogadro-rendering-textlabelbase"]], "Class Avogadro::TypeTraits< float >": [[151, "class-avogadro-typetraits-float"]], "Class Avogadro::TypeTraits< int >": [[152, "class-avogadro-typetraits-int"]], "Class Avogadro::Rendering::Visitor": [[146, "class-avogadro-rendering-visitor"]], "Class Avogadro::Rendering::TextLabel3D": [[139, "class-avogadro-rendering-textlabel3d"]], "Class Avogadro::Rendering::Shader": [[134, "class-avogadro-rendering-shader"]], "Class Avogadro::QuantumIO::GUKBasisSet": [[108, "class-avogadro-quantumio-gukbasisset"]], "Class Avogadro::Rendering::CylinderGeometry": [[121, "class-avogadro-rendering-cylindergeometry"]], "Class Avogadro::QuantumIO::MoldenFile": [[112, "class-avogadro-quantumio-moldenfile"]], "Class Avogadro::Rendering::MeshGeometry": [[129, "class-avogadro-rendering-meshgeometry"]], "Class Avogadro::Rendering::Node": [[130, "class-avogadro-rendering-node"]], "Class Avogadro::Rendering::BufferObject": [[118, "class-avogadro-rendering-bufferobject"]], "Class Avogadro::QuantumIO::NWChemLog": [[115, "class-avogadro-quantumio-nwchemlog"]], "Class Avogadro::Rendering::Primitive": [[132, "class-avogadro-rendering-primitive"]], "Class Avogadro::Rendering::GeometryNode": [[125, "class-avogadro-rendering-geometrynode"]], "Class Avogadro::Rendering::Scene": [[133, "class-avogadro-rendering-scene"]], "Class Avogadro::Rendering::GLRenderer": [[124, "class-avogadro-rendering-glrenderer"]], "Class Avogadro::QuantumIO::GamessukOut": [[109, "class-avogadro-quantumio-gamessukout"]], "Class Avogadro::Rendering::POVRayVisitor": [[131, "class-avogadro-rendering-povrayvisitor"]], "Class Avogadro::Rendering::Cylinder": [[120, "class-avogadro-rendering-cylinder"]], "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry": [[116, "class-avogadro-rendering-ambientocclusionspheregeometry"]], "Class Avogadro::Rendering::GLRenderVisitor": [[123, "class-avogadro-rendering-glrendervisitor"]], "Class Avogadro::Rendering::Camera": [[119, "class-avogadro-rendering-camera"]], "Class Avogadro::QuantumIO::MopacAux": [[113, "class-avogadro-quantumio-mopacaux"]], "Class Avogadro::QuantumIO::NWChemJson": [[114, "class-avogadro-quantumio-nwchemjson"]], "Class Avogadro::Rendering::LineStripGeometry": [[128, "class-avogadro-rendering-linestripgeometry"]], "Class Avogadro::QuantumIO::GaussianCube": [[110, "class-avogadro-quantumio-gaussiancube"]], "Class Avogadro::Rendering::Drawable": [[122, "class-avogadro-rendering-drawable"]], "Class Avogadro::Rendering::GeometryVisitor": [[126, "class-avogadro-rendering-geometryvisitor"]], "Class Avogadro::QuantumIO::GaussianFchk": [[111, "class-avogadro-quantumio-gaussianfchk"]], "Class Avogadro::Rendering::ArrowGeometry": [[117, "class-avogadro-rendering-arrowgeometry"]], "Class Avogadro::Rendering::GroupNode": [[127, "class-avogadro-rendering-groupnode"]]}, "indexentries": {"avogadro::core::array (c++ class)": [[8, "_CPPv4I0EN8Avogadro4Core5ArrayE"]], "avogadro::core::array::array (c++ function)": [[8, "_CPPv4I0EN8Avogadro4Core5Array5ArrayE13InputIterator13InputIterator"], [8, "_CPPv4N8Avogadro4Core5Array5ArrayEK6size_tRK9ValueType"], [8, "_CPPv4N8Avogadro4Core5Array5ArrayERK5Array"], [8, "_CPPv4N8Avogadro4Core5Array5ArrayEv"]], "avogadro::core::array::container (c++ type)": [[8, "_CPPv4N8Avogadro4Core5Array9ContainerE"]], "avogadro::core::array::valuetype (c++ type)": [[8, 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220, 240, 241, 256, 280, 288, 289, 290, 292, 302], "letter": [1, 24, 192, 288], "word": 1, "camel": [1, 3], "should": [1, 3, 5, 9, 21, 23, 28, 29, 40, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 69, 73, 74, 76, 83, 85, 86, 90, 91, 92, 96, 97, 101, 105, 107, 110, 111, 112, 113, 114, 115, 118, 122, 124, 134, 135, 168, 169, 170, 173, 174, 176, 177, 179, 183, 211, 215, 222, 224, 248, 259, 268, 270, 271, 286, 290, 291, 300], "acronym": 1, "cmlformat": [1, 49, 160, 163], "doubl": [1, 15, 18, 24, 25, 26, 29, 38, 39, 40, 43, 52, 90, 96, 108, 117, 158, 159, 160, 161, 191, 192, 209, 212, 241, 245, 247, 268, 289, 302], "cntr": 1, "std": [1, 8, 9, 10, 11, 13, 16, 20, 21, 23, 24, 25, 27, 28, 29, 33, 34, 35, 36, 38, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 82, 86, 96, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 121, 122, 124, 125, 127, 131, 134, 135, 137, 140, 142, 143, 145], "string": [1, 7, 13, 16, 20, 23, 24, 25, 28, 29, 33, 34, 35, 40, 41, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 66, 68, 69, 70, 76, 79, 80, 81, 83, 96, 101, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 118, 124, 131, 134, 135, 140, 142, 143, 145, 160, 161, 163, 167, 169, 172, 174, 193, 262], "rawxml": 1, "char": [1, 13, 18, 24, 25, 29, 34, 40, 43, 86, 96, 101, 106, 128, 129, 135, 140, 141, 142, 143, 148, 150, 151, 152, 153, 155, 156, 160, 161, 292], "list_delimit": 1, "center": [1, 29, 116, 119, 126, 133, 137, 160, 166, 186, 190, 191, 192, 205, 207, 219, 243, 248, 257, 264, 282, 286, 290], "listdelimit": 1, "class": [1, 3, 174, 257, 268, 272, 286, 290, 292], "alwai": [1, 3, 69, 175, 179, 222, 243, 262, 263, 264, 265, 286, 288, 289, 292], "upper": [1, 138], "public": [1, 3, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 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, 156, 158, 159, 286], "place": [1, 6, 40, 50, 73, 74, 172, 174, 179, 184, 207, 216, 217, 221, 237, 245, 246, 256, 258, 259, 265, 282, 297], "insid": [1, 3, 259], "appropri": [1, 5, 12, 17, 52, 63, 75, 83, 169, 171, 174, 176, 177, 209, 211, 259, 288], "m_": 1, "blank": [1, 177, 221], "group": [1, 4, 8, 13, 18, 20, 29, 40, 42, 62, 63, 64, 65, 66, 67, 69, 70, 79, 83, 86, 93, 96, 101, 105, 106, 117, 122, 123, 124, 127, 128, 129, 135, 137, 138, 139, 140, 141, 143, 158, 174, 184, 186, 187, 188, 189, 191, 209, 213, 215, 220, 241, 251, 257, 263, 264, 282, 284, 288, 290, 292, 295, 297, 299], "togeth": [1, 96, 127, 176], "onli": [1, 3, 16, 22, 24, 29, 44, 52, 63, 66, 69, 82, 83, 86, 96, 105, 118, 122, 125, 134, 168, 169, 170, 172, 173, 174, 179, 191, 205, 207, 211, 217, 220, 224, 226, 237, 240, 246, 251, 256, 257, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 287, 288, 289, 290, 301, 304], "after": [1, 29, 49, 52, 63, 64, 66, 69, 83, 90, 118, 169, 170, 177, 182, 186, 187, 188, 189, 191, 195, 197, 205, 209, 215, 217, 218, 223, 241, 242, 243, 248, 252, 254, 263, 285], "befor": [1, 3, 13, 18, 25, 38, 52, 63, 67, 83, 86, 93, 96, 108, 177, 179, 188, 205, 222, 223, 246, 248, 253, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 282, 283, 290, 292], "curli": 1, "wrong": [1, 3, 236, 286], "blah": [1, 63, 83, 177], "explod": 1, "return": [1, 5, 9, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 32, 33, 34, 37, 38, 39, 40, 41, 42, 43, 44, 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, 73, 74, 75, 76, 78, 79, 80, 82, 83, 85, 86, 88, 90, 91, 92, 93, 96, 97, 100, 101, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 119, 121, 122, 124, 125, 127, 128, 129, 130, 135, 137, 143, 159, 168, 171, 172, 215, 250, 297], "5": [1, 15, 40, 42, 63, 83, 96, 160, 161, 177, 186, 259, 261, 274, 279, 289, 290, 293, 296, 303, 304], "For": [1, 3, 6, 16, 20, 24, 52, 62, 96, 135, 162, 168, 170, 171, 172, 173, 174, 177, 179, 183, 189, 192, 207, 214, 216, 217, 220, 221, 223, 224, 240, 243, 244, 246, 248, 259, 296, 301, 303], "pointer": [1, 8, 24, 28, 43, 45, 66, 79, 122, 125, 127, 130, 160, 161], "refer": [1, 8, 13, 18, 43, 45, 64, 66, 67, 68, 79, 80, 86, 91, 92, 104, 105, 116, 118, 119, 121, 125, 127, 135, 137, 143, 158, 160, 161, 171, 179, 223, 246, 266, 287, 292], "between": [1, 15, 23, 24, 27, 29, 42, 43, 44, 85, 86, 96, 167, 172, 173, 176, 182, 183, 207, 217, 223, 244, 246, 248, 268, 290, 292, 299, 301, 304], "type": [1, 3, 8, 9, 10, 11, 13, 14, 16, 18, 19, 21, 22, 23, 25, 26, 29, 33, 34, 38, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 66, 68, 72, 76, 78, 79, 82, 83, 86, 90, 91, 92, 96, 97, 100, 101, 103, 104, 107, 108, 110, 111, 112, 113, 114, 115, 118, 119, 122, 125, 127, 130, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156, 159, 160, 161, 166, 169, 171, 173, 174, 175, 176, 177, 181, 182, 190, 191, 192, 195, 205, 209, 211, 215, 217, 219, 220, 223, 224, 241, 245, 248, 251, 252, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 273, 275, 276, 282, 286, 292, 296], "x": [1, 20, 22, 23, 28, 29, 124, 170, 173, 174, 183, 207, 215, 217, 221, 237, 239, 243, 257, 259, 263, 266, 281, 290, 302], "const": [1, 3, 5, 8, 9, 10, 11, 13, 14, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 33, 34, 35, 36, 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, 73, 74, 76, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 90, 91, 92, 93, 96, 97, 99, 100, 101, 102, 103, 104, 105, 106, 107, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 145, 148, 149, 150, 151, 152, 153, 154, 155, 156, 158, 291], "mystr": 1, "y": [1, 20, 23, 29, 119, 124, 170, 174, 207, 215, 217, 221, 237, 239, 243, 259, 263, 266], "whoah": 1, "surround": [1, 240, 252], "binari": [1, 259, 263, 270, 271, 274, 289], "oper": [1, 8, 13, 14, 18, 21, 22, 28, 29, 34, 35, 42, 43, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 70, 72, 79, 80, 85, 86, 96, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 128, 129, 132, 135, 137, 140, 141, 143, 160, 161, 163, 165, 166, 169, 171, 173, 176, 183, 243], "No": [1, 22, 27, 168, 179, 262, 263, 264, 265, 289], "memoryblock": 1, "malloc": 1, "data": [1, 8, 9, 16, 19, 21, 23, 24, 25, 26, 27, 28, 29, 34, 38, 39, 40, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 68, 76, 83, 85, 86, 87, 93, 96, 99, 101, 106, 107, 108, 110, 111, 112, 113, 114, 115, 118, 133, 135, 142, 143, 147, 158, 160, 161, 164, 165, 167, 168, 172, 173, 176, 181, 196, 216, 219, 220, 251, 256, 257, 274, 284, 285, 299, 300, 302], "size": [1, 8, 19, 21, 27, 28, 44, 52, 85, 116, 118, 121, 135, 137, 143, 160, 161, 166, 182, 183, 207, 221, 267, 285, 290, 299], "reinterpret_cast": [1, 3], "left": [1, 52, 63, 83, 106, 119, 138, 142, 143, 174, 209, 211, 212, 215, 221, 237, 240, 241, 243, 246, 247, 259, 291], "normal": [1, 8, 25, 28, 29, 38, 63, 76, 83, 85, 90, 116, 120, 121, 122, 125, 129, 135, 137, 160, 161, 165, 166, 174, 188, 211], "goe": [1, 5, 63, 83, 174, 259], "same": [1, 13, 18, 22, 27, 52, 62, 64, 128, 129, 168, 179, 205, 221, 226, 237, 240, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 293, 304], "foo": 1, "run": [1, 14, 28, 62, 65, 68, 69, 83, 84, 85, 104, 160, 161, 165, 168, 169, 170, 171, 173, 176, 211, 219, 224, 254, 257, 270, 273, 276, 287, 289, 298], "except": [1, 3, 29, 168, 170, 179, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 290], "implement": [1, 12, 14, 17, 22, 33, 41, 46, 47, 48, 52, 54, 55, 56, 59, 60, 61, 63, 76, 83, 85, 90, 93, 96, 106, 114, 118, 123, 135, 140, 142, 143, 162, 167, 173, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289], "void": [1, 5, 8, 9, 13, 14, 16, 18, 19, 20, 21, 23, 25, 26, 27, 28, 29, 32, 34, 36, 37, 38, 40, 42, 43, 44, 45, 49, 52, 58, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 76, 78, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 96, 97, 99, 101, 104, 105, 106, 108, 109, 111, 113, 115, 116, 117, 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, 145, 146, 158, 159], "myfun": 1, "cout": 1, "suppli": [1, 23, 24, 25, 29, 38, 49, 50, 63, 64, 76, 79, 83, 85, 96, 97, 108, 119, 122, 125, 134, 135, 137, 158, 168, 169, 170, 179, 292], "endl": 1, "bar": [1, 217, 221, 243, 245, 253, 292], "bodi": 1, "condit": [1, 22, 191], "contain": [1, 3, 8, 9, 13, 16, 18, 19, 21, 22, 23, 25, 27, 28, 29, 34, 38, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 66, 68, 69, 71, 76, 79, 83, 87, 88, 91, 92, 93, 96, 99, 105, 107, 110, 111, 112, 113, 114, 115, 116, 118, 121, 125, 127, 131, 133, 135, 137, 143, 145, 147, 159, 160, 161, 168, 169, 170, 172, 173, 174, 176, 222, 224, 237, 259, 281, 289], "more": [1, 3, 5, 25, 28, 38, 49, 63, 76, 83, 86, 96, 104, 105, 106, 116, 121, 124, 127, 135, 137, 162, 169, 173, 174, 175, 176, 179, 191, 205, 207, 209, 211, 212, 217, 220, 221, 223, 224, 226, 243, 246, 247, 248, 252, 257, 258, 262, 263, 264, 265, 266, 267, 268, 270, 271, 272, 273, 274, 275, 276, 277, 278, 285, 286, 289, 290, 302], "one": [1, 3, 5, 14, 16, 20, 23, 25, 27, 28, 38, 49, 63, 76, 79, 83, 86, 96, 116, 118, 121, 135, 137, 169, 174, 179, 182, 183, 191, 192, 193, 207, 211, 217, 221, 223, 236, 237, 240, 243, 248, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 290], "also": [1, 27, 28, 40, 49, 63, 73, 74, 83, 96, 105, 116, 133, 137, 162, 168, 170, 172, 174, 175, 176, 179, 182, 186, 188, 190, 191, 192, 194, 209, 211, 212, 214, 215, 216, 217, 218, 220, 221, 224, 226, 239, 241, 244, 245, 246, 247, 251, 257, 258, 259, 262, 289, 291, 301], "complex": [1, 127, 209, 241, 248, 257, 290], "fals": [1, 5, 15, 16, 22, 25, 26, 28, 29, 32, 37, 38, 39, 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, 76, 83, 85, 86, 96, 97, 101, 105, 107, 110, 111, 112, 113, 114, 115, 122, 125, 127, 130, 135, 160, 165, 168, 170, 172, 174], "0": [1, 5, 9, 11, 14, 15, 16, 19, 20, 22, 24, 27, 29, 40, 42, 44, 49, 63, 66, 73, 74, 76, 83, 96, 97, 101, 102, 103, 106, 119, 133, 135, 139, 141, 142, 143, 160, 161, 167, 168, 170, 172, 174, 176, 177, 180, 183, 186, 194, 209, 213, 214, 237, 241, 246, 255, 256, 257, 260, 261, 276, 277, 283, 287, 293, 299, 300, 304], "42": 1, "var": [1, 171], "parent": [1, 45, 62, 66, 68, 70, 71, 72, 76, 79, 82, 85, 87, 88, 89, 96, 97, 99, 101, 102, 105, 122, 127, 130, 144, 160, 161, 164, 165, 166, 270, 271], "doe": [1, 8, 13, 15, 22, 29, 40, 52, 86, 93, 96, 105, 119, 135, 159, 168, 169, 170, 179, 187, 217, 226, 243, 256, 262, 263, 299], "fit": [1, 6, 29, 52, 105, 124, 158, 179, 248], "wrap": [1, 42, 96, 143, 159, 160, 166], "isvalid": [1, 13, 16, 18, 25, 26, 38, 39, 63, 83, 86, 91, 92, 105, 124, 132, 160, 161, 164, 165, 166], "agooddai": 1, "ani": [1, 8, 13, 14, 18, 23, 27, 29, 43, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 69, 76, 79, 80, 81, 83, 93, 96, 101, 105, 107, 110, 111, 112, 113, 114, 115, 118, 119, 125, 135, 167, 168, 169, 170, 172, 173, 174, 176, 177, 179, 195, 211, 215, 218, 221, 240, 242, 248, 255, 259, 262, 263, 268, 270, 290], "els": [1, 262, 263, 264, 265, 282, 283], "block": [1, 20, 63, 83, 169, 177], "element": [1, 8, 20, 21, 25, 27, 28, 29, 33, 41, 72, 73, 74, 75, 89, 90, 96, 123, 129, 131, 133, 135, 143, 145, 160, 161, 165, 168, 170, 171, 172, 174, 177, 179, 182, 189, 209, 215, 219, 226, 241, 248, 257, 262, 264, 273, 282, 286, 289, 292, 296], "cover": [1, 169, 214, 250], "true": [1, 5, 9, 13, 15, 16, 18, 22, 25, 26, 27, 28, 29, 32, 37, 38, 39, 40, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 65, 66, 67, 68, 69, 70, 76, 83, 85, 86, 91, 92, 93, 96, 97, 101, 105, 107, 108, 110, 111, 112, 113, 114, 115, 122, 125, 127, 130, 135, 143, 160, 165, 168, 169, 170, 171, 172, 177], "b": [1, 2, 4, 20, 22, 27, 29, 42, 48, 54, 60, 86, 92, 96, 106, 141, 160, 161, 170, 174, 179, 192, 288, 290, 292, 299], "empti": [1, 8, 20, 25, 27, 29, 34, 40, 43, 44, 49, 50, 52, 76, 78, 79, 80, 96, 118, 124, 134, 135, 160, 161, 169, 188, 212, 285, 292], "while": [1, 6, 27, 63, 83, 85, 96, 101, 169, 170, 174, 183, 188, 209, 211, 212, 223, 240, 246, 248, 250, 289, 292], "express": [1, 63, 83, 174, 179, 302], "intent": [1, 256], "clearer": 1, "label": [1, 13, 20, 29, 63, 83, 96, 108, 139, 160, 161, 169, 171, 174, 177, 179, 223, 237, 257, 262, 263, 276, 282, 285, 286, 288, 290, 292], "column": [1, 22, 42, 68, 87, 99, 273, 292], "everi": [1, 27, 29, 179, 250], "must": [1, 16, 25, 26, 29, 38, 52, 63, 66, 76, 79, 83, 85, 96, 106, 118, 120, 128, 129, 134, 135, 142, 143, 168, 169, 170, 172, 173, 174, 176, 179, 215, 224, 259], "end": [1, 3, 5, 8, 29, 44, 82, 96, 116, 117, 121, 122, 125, 131, 137, 145, 160, 161, 166, 183, 186, 205, 239, 240, 274], "indic": [1, 20, 23, 27, 28, 29, 63, 64, 66, 68, 69, 76, 79, 82, 83, 86, 96, 104, 105, 116, 129, 135, 137, 168, 169, 170, 172, 173, 174, 176, 177, 179, 182, 186, 221, 223, 240, 248, 264, 266, 287, 292], "omiss": 1, "anoth": [1, 40, 52, 170, 184, 189, 207, 212, 241, 247, 257, 262, 263, 304], "follow": [1, 5, 20, 63, 83, 93, 143, 168, 169, 170, 171, 172, 173, 174, 177, 179, 186, 189, 223, 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262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 280, 282, 284, 285, 286, 288, 290, 292, 293, 295, 296, 297, 298, 299, 301, 302, 303, 304], "differ": [3, 6, 23, 29, 43, 44, 86, 100, 176, 177, 179, 181, 209, 213, 224, 226, 241, 251, 256, 257, 262, 263, 264, 265, 266, 267, 293, 299, 300, 301], "modul": [3, 171, 176, 224, 257, 259, 291], "qtcore": 3, "qstring": [3, 5, 62, 63, 64, 65, 66, 68, 69, 70, 75, 76, 78, 79, 80, 81, 83, 84, 88, 93, 96, 97, 100, 101, 102, 103, 105, 109], "vector": [3, 8, 19, 21, 22, 23, 25, 27, 28, 29, 34, 35, 36, 38, 40, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 82, 85, 96, 107, 108, 110, 111, 112, 113, 114, 115, 118, 119, 121, 125, 135, 143, 183, 184, 254, 262, 263, 264, 265, 266, 267], "stl": [3, 8], "avogadrorenderingexport": 3, "denot": [3, 122, 130], "_p": 3, "qtgui": [3, 29, 63, 64, 65, 104, 105, 158, 160, 162], "instead": [3, 40, 76, 168, 169, 170, 248, 256, 289, 292], "qdialog": [3, 64, 66, 72], "nest": [3, 191], "everyth": [3, 216, 220, 237], "molequeu": [3, 5, 83, 160, 167, 174, 259, 285], "mongochem": [3, 290], "most": [3, 16, 62, 63, 73, 74, 76, 79, 83, 101, 126, 127, 165, 169, 174, 179, 211, 214, 215, 217, 221, 226, 246, 251, 252, 257, 259, 278, 282, 283], "overspecifi": 3, "doesn": [3, 194, 205, 246], "signal": [3, 5, 62, 67, 68, 69, 70, 71, 76, 78, 83, 85, 86, 87, 88, 89, 90, 93, 96, 97, 99, 101, 104, 105, 158], "slot": [3, 62, 63, 64, 66, 67, 69, 70, 72, 76, 78, 83, 86, 87, 88, 89, 90, 93, 96, 99, 101, 104, 105, 158], "moc": 3, "often": [3, 184, 226], "littl": 3, "help": [3, 4, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 107, 110, 111, 112, 113, 114, 115, 162, 168, 170, 173, 214, 215, 226, 252, 256, 258, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 286, 288, 289, 292, 301], "specif": [3, 12, 17, 20, 29, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 101, 107, 110, 111, 112, 113, 114, 115, 160, 161, 172, 173, 174, 183, 205, 217, 220, 223, 226, 239, 240, 246, 252, 267, 285, 290], "symbol": [3, 20, 24, 40, 41, 73, 74, 160, 161, 174, 209, 241, 273, 279, 288, 290, 292], "static_cast": 3, "dynamic_cast": [3, 130], "const_cast": 3, "deriv": [3, 16, 21, 22, 26, 39, 49, 86, 101, 105, 127, 159, 179, 251, 296, 297, 301], "qobject_cast": 3, "enum": [3, 16, 20, 22, 23, 25, 34, 38, 40, 43, 49, 52, 62, 66, 68, 78, 79, 82, 86, 96, 97, 108, 118, 127, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156], "": [3, 13, 14, 18, 20, 22, 25, 27, 29, 38, 42, 43, 44, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 66, 76, 80, 81, 82, 83, 85, 86, 96, 105, 107, 108, 110, 111, 112, 113, 114, 115, 119, 122, 130, 143, 158, 160, 161, 163, 167, 169, 170, 171, 173, 174, 179, 181, 184, 191, 209, 215, 217, 221, 223, 224, 237, 239, 240, 241, 245, 246, 251, 252, 257, 259, 285, 290, 294, 301], "constant": [3, 24, 85, 217, 266], "static": [3, 15, 22, 24, 29, 40, 42, 49, 50, 62, 66, 67, 69, 72, 75, 78, 79, 82, 85, 100, 104, 117, 128, 129, 148, 149, 150, 151, 152, 153, 154, 155, 156, 159, 226], "verbos": 3, "argument": [3, 29, 44, 63, 66, 83, 86, 168, 169, 170, 172, 173, 174, 259, 278], "name": [3, 5, 16, 20, 23, 24, 25, 28, 29, 33, 34, 35, 44, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 68, 70, 73, 75, 76, 78, 83, 96, 97, 100, 101, 103, 105, 107, 110, 111, 112, 113, 114, 115, 135, 148, 149, 150, 151, 152, 153, 154, 155, 156, 160, 161, 163, 165, 168, 169, 170, 171, 172, 173, 174, 176, 177, 179, 181, 182, 196, 205, 219, 223, 224, 242, 248, 249, 256, 259, 264, 267, 276, 282, 284, 289, 290], "id": [3, 27, 28, 29, 34, 50, 62, 66, 69, 86, 91, 92, 96, 116, 120, 132, 136, 137, 167, 259, 286], "show": [3, 29, 66, 79, 90, 182, 186, 188, 191, 192, 211, 217, 240, 250, 251, 257, 268, 289, 292], "autocomplet": 3, "It": [3, 15, 16, 19, 22, 25, 28, 29, 38, 44, 50, 63, 82, 83, 86, 96, 122, 169, 171, 172, 174, 195, 211, 214, 218, 224, 255, 257, 258, 259, 262, 263, 264, 265, 281, 282, 283], "better": [3, 6, 214, 222, 246, 257, 258, 290], "poor": 3, "peopl": [3, 214], "guess": [3, 24], "ambigu": [3, 292], "can": [3, 8, 14, 21, 22, 24, 26, 28, 29, 39, 49, 50, 52, 62, 63, 65, 66, 67, 68, 69, 76, 79, 82, 83, 85, 86, 91, 92, 96, 101, 104, 116, 122, 131, 133, 134, 135, 137, 145, 158, 159, 162, 167, 168, 169, 170, 171, 173, 174, 175, 176, 177, 179, 183, 184, 186, 187, 188, 189, 190, 191, 192, 194, 195, 197, 205, 207, 209, 211, 212, 214, 215, 216, 217, 220, 221, 223, 224, 226, 236, 239, 240, 241, 243, 245, 246, 247, 248, 251, 252, 253, 257, 258, 259, 260, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 285, 286, 288, 289], "afford": 3, "few": [3, 176, 191, 195, 255, 257, 265, 269, 270, 271, 272, 273, 280, 290, 292], "extra": [3, 63, 83, 169, 174, 183], "byte": [3, 52, 106, 142], "like": [4, 16, 25, 38, 62, 66, 79, 163, 167, 170, 171, 172, 173, 191, 211, 221, 222, 236, 256, 257, 258, 259, 263, 268, 278, 286, 287, 288, 289, 290, 301], "mani": [4, 25, 38, 162, 168, 214, 217, 236, 240, 243, 248, 255, 256, 257, 263, 264, 265, 266, 267, 273, 285, 286, 287, 288, 289, 290, 291, 292], "fundament": 4, "commun": [4, 6, 67, 167, 179, 236, 282, 283, 301], "aim": [4, 251], "develop": [4, 6, 214, 251, 255, 256, 257, 258, 269, 270, 271, 272, 273, 279, 282, 283, 285, 286, 288, 289, 295], "respons": [4, 5, 62, 88, 96, 124, 171, 172, 290], "user": [4, 5, 6, 24, 29, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 65, 66, 69, 76, 79, 84, 85, 96, 97, 101, 105, 107, 110, 111, 112, 113, 114, 115, 163, 168, 169, 170, 171, 172, 173, 176, 177, 213, 214, 221, 236, 256, 258, 259, 262, 263, 264, 265, 266, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 286, 287, 288, 289, 290, 291, 292], "alik": [4, 180], "hope": 4, "build": [4, 22, 30, 31, 96, 99, 157, 169, 171, 181, 182, 197, 219, 226, 248, 250, 255, 257, 258, 260, 263, 264, 265, 266, 267, 270, 271, 272, 273, 276, 279, 280, 281, 285, 286, 288, 289, 290, 291, 293, 294, 296, 302, 303], "top": [4, 76, 106, 119, 121, 124, 139, 142, 207, 243, 259, 288], "framework": [4, 257, 262, 263, 264, 265, 266, 267, 272, 289, 290, 292], "so": [4, 19, 22, 25, 38, 42, 52, 63, 83, 85, 96, 135, 143, 158, 159, 162, 167, 172, 174, 176, 179, 184, 191, 197, 205, 207, 217, 236, 237, 246, 256, 259, 262, 263, 264, 265, 274, 300, 302, 304], "veri": [4, 6, 23, 32, 37, 162, 184, 209, 211, 286, 288, 289], "grate": 4, "wa": [4, 5, 28, 29, 62, 63, 66, 69, 70, 74, 76, 83, 85, 86, 101, 105, 125, 127, 174, 187, 189, 205, 211, 213, 214, 237, 252, 255, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 286, 291], "work": [4, 5, 6, 7, 25, 104, 169, 179, 183, 191, 194, 214, 217, 220, 223, 256, 257, 258, 259, 267, 268, 270, 271, 272, 273, 274, 275, 276, 277, 278, 283, 289, 290], "donald": 4, "curti": 4, "effort": [4, 82, 214, 236], "kitwar": [4, 259], "inc": 4, "shahzad": 4, "ali": 4, "kristof": 4, "bal": 4, "banck": 4, "edward": 4, "bett": 4, "ross": 4, "braithwait": 4, "jame": 4, "bunt": 4, "taylor": [4, 214], "cornel": [4, 214], "raphael": 4, "kubo": 4, "costa": 4, "reini": 4, "dann": 4, "zackari": 4, "naomi": 4, "fox": 4, "raimonda": 4, "galv": 4, "dagmar": [4, 284], "lenk": [4, 284], "gari": 4, "kedziora": 4, "thoma": [4, 282, 285], "margraf": 4, "jordan": 4, "mantha": 4, "carsten": 4, "niehau": 4, "katsuhiko": 4, "nishimra": 4, "simon": 4, "ochsenreith": 4, "schwab": 4, "sergei": 4, "smirnov": 4, "casper": 4, "steinmann": 4, "jen": [4, 282], "jonathan": 4, "tinkham": 4, "toneian": 4, "jure": 4, "varlec": 4, "egon": 4, "willighagen": 4, "financi": [4, 6], "support": [4, 6, 13, 25, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 75, 79, 83, 96, 103, 107, 110, 111, 112, 113, 114, 115, 116, 118, 124, 135, 143, 162, 167, 168, 169, 170, 171, 173, 174, 176, 211, 213, 236, 250, 251, 257, 258, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 280, 282, 283, 284, 285, 286, 288, 289, 290, 292], "its": [4, 9, 15, 27, 40, 50, 52, 73, 74, 82, 96, 127, 162, 171, 172, 179, 205, 209, 213, 215, 240, 241, 245, 300, 301, 302, 304], "ha": [4, 6, 14, 15, 16, 22, 25, 27, 29, 38, 42, 52, 65, 67, 69, 76, 86, 96, 97, 101, 124, 133, 135, 172, 179, 186, 188, 189, 192, 194, 205, 207, 209, 211, 215, 217, 218, 226, 240, 241, 242, 243, 246, 252, 254, 257, 259, 275, 285, 290, 302], "come": [4, 194, 207, 224, 226, 240, 258], "would": [4, 76, 101, 127, 135, 191, 211, 213, 214, 236, 255, 256, 257, 258, 259, 291, 292, 301], "particularli": [4, 226, 255, 269, 286, 288, 289, 291], "googl": [4, 286, 288, 289], "summer": [4, 214, 285, 286, 288, 289], "code": [4, 6, 7, 25, 38, 63, 83, 85, 89, 162, 168, 170, 171, 172, 174, 184, 191, 192, 194, 217, 253, 254, 257, 258, 260, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 280, 285, 286, 288, 289, 290, 292], "2007": [4, 262, 263], "2008": [4, 264, 265, 266, 267], "2011": [4, 280, 281], "2016": [4, 284], "2018": 4, "2019": [4, 288], "2021": [4, 285, 286, 287], "2022": [4, 214, 288, 289], "univers": [4, 214, 226, 246, 282, 295], "pittsburgh": [4, 214], "u": [4, 6, 8, 9, 21, 105, 127, 186, 191, 236, 258, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 285, 286, 288, 289], "depart": [4, 214], "defens": [4, 266], "dod": 4, "pettt": 4, "program": [4, 66, 67, 68, 69, 135, 160, 164, 167, 168, 169, 174, 176, 183, 189, 218, 224, 255, 256, 262, 263, 264, 265, 266, 267, 282, 283, 288], "research": [4, 191, 258, 295, 301], "corpor": [4, 179], "cottrel": 4, "scholar": 4, "award": 4, "backer": 4, "collect": [4, 22, 62, 63, 65, 66, 83, 105, 116, 121, 122, 125, 133, 137, 162, 172, 174, 179], "igor": 4, "filippov": 4, "qinghui": 4, "ge": 4, "colton": 4, "hick": 4, "serkan": 4, "holat": 4, "sponsor": [4, 179], "harshavardhan": 4, "kamarthi": 4, "triplebyt": 4, "reli": 4, "infrastructur": 4, "blue": [4, 19, 24, 141, 143, 160, 161, 166, 205, 207, 237, 240, 252, 257, 292], "obelisk": [4, 24], "pybind11": 4, "chemic": [4, 24, 29, 34, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 83, 107, 110, 111, 112, 113, 114, 115, 162, 173, 174, 176, 195, 211, 213, 216, 218, 220, 224, 250, 257, 262, 274, 276, 284], "structur": [4, 22, 23, 24, 25, 27, 29, 38, 76, 171, 172, 184, 190, 191, 195, 197, 207, 209, 216, 221, 226, 241, 246, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 282, 285, 286, 288, 299], "databas": [4, 6, 24, 175, 190, 197, 218, 250], "cmake": [4, 259, 271, 272, 278, 280, 290, 292], "softwar": [4, 217, 251, 257], "babel": [4, 163, 170, 211, 213, 257, 262, 263, 264, 265, 266, 269, 280, 285, 288, 289, 292], "And": [4, 168], "cours": [4, 190, 295], "johann": 4, "loschmidt": 4, "amedeo": 4, "javadoc": 5, "next": [5, 63, 83, 140, 170, 177, 183, 205, 222, 252, 255, 257, 268], "minimum": [5, 23, 29, 42, 50, 63, 83, 85, 177, 179, 222, 290], "brief": [5, 176, 242], "two": [5, 16, 27, 76, 85, 143, 167, 168, 172, 183, 187, 211, 221, 223, 237, 250, 265, 266, 285, 286, 288, 289, 290, 295, 298, 302, 304], "sentenc": 5, "explain": 5, "what": [5, 29, 44, 86, 96, 181, 205, 217, 221, 245], "intend": [5, 24, 52, 162, 173, 179, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 301], "here": [5, 63, 82, 83, 167, 171, 172, 177, 179, 182, 183, 184, 186, 187, 188, 189, 191, 192, 209, 217, 223, 236, 251, 269, 270, 271, 272, 273, 274, 275, 276, 277, 301, 302], "add": [5, 7, 23, 25, 27, 28, 29, 34, 38, 49, 50, 63, 80, 81, 82, 83, 86, 96, 97, 101, 105, 116, 117, 121, 125, 127, 128, 129, 137, 158, 160, 162, 165, 176, 177, 183, 188, 189, 217, 219, 221, 223, 226, 236, 248, 257, 259, 262, 263, 264, 265, 267, 268, 280, 285, 286, 287, 288, 289, 290, 291, 292, 293, 297, 304], "path": [5, 49, 52, 63, 64, 65, 73, 74, 76, 78, 79, 83, 84, 93, 100, 167, 169, 171, 174, 176, 177, 225, 257, 259, 268, 279, 286, 288, 289, 290], "out": [5, 9, 16, 29, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 74, 83, 93, 107, 110, 111, 112, 113, 114, 115, 119, 125, 127, 177, 179, 183, 184, 211, 214, 223, 226, 239, 243, 245, 256, 257, 290, 291, 301], "altern": [5, 170], "similar": [5, 20, 96, 174, 179, 207, 211, 248, 257], "ideal": [5, 15, 262, 278], "give": [5, 6, 8, 9, 21, 24, 40, 49, 119, 172, 179, 221, 242, 264, 280, 290, 304], "some": [5, 6, 24, 29, 63, 65, 83, 86, 96, 116, 137, 162, 167, 168, 172, 174, 176, 177, 182, 184, 187, 207, 212, 213, 256, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 287, 289, 290, 292, 299, 301, 302], "simpl": [5, 24, 32, 33, 37, 40, 41, 51, 63, 83, 177, 189, 207, 215, 257, 259, 283, 296], "exampl": [5, 6, 20, 118, 135, 162, 168, 169, 170, 173, 174, 179, 183, 184, 189, 207, 211, 216, 217, 220, 221, 224, 225, 240, 244, 248, 252, 257, 259, 262, 263, 264, 265, 266, 267, 268, 285, 289, 294, 296], "demonstr": [5, 207, 220], "simplest": 5, "wai": [5, 86, 96, 179, 183, 189, 205, 212, 215, 217, 224, 247, 257, 258], "jsonrpcclient": 5, "client": [5, 67, 160, 164, 179], "submit": [5, 6, 62, 64, 65, 66, 69, 160, 164, 176, 183, 186, 262, 263, 264, 265], "call": [5, 8, 13, 14, 18, 19, 26, 28, 49, 52, 63, 64, 68, 69, 70, 73, 74, 76, 83, 85, 89, 90, 93, 96, 101, 105, 124, 128, 129, 135, 162, 163, 169, 170, 171, 172, 173, 174, 177, 214, 257, 259, 268, 285, 288, 290, 302], "rpc": [5, 66, 69, 162, 285], "server": [5, 6, 62, 66, 67, 69, 93, 167, 250], "json": [5, 46, 63, 66, 76, 83, 84, 101, 114, 162, 167, 168, 169, 170, 171, 172, 173, 174, 176, 177, 213, 285, 290], "author": [5, 16, 19, 23, 25, 26, 28, 32, 37, 38, 39, 47, 48, 49, 50, 52, 54, 56, 58, 59, 60, 61, 63, 71, 75, 76, 77, 83, 85, 87, 88, 90, 98, 99, 101, 102, 103, 105, 114, 116, 118, 119, 121, 122, 123, 124, 125, 126, 127, 129, 130, 133, 134, 135, 137, 144, 146, 147, 159, 169, 174, 176, 179, 295], "provid": [5, 14, 15, 19, 22, 23, 25, 26, 28, 29, 32, 37, 39, 42, 44, 52, 62, 63, 64, 65, 66, 67, 68, 69, 70, 75, 80, 83, 84, 86, 91, 92, 103, 104, 105, 119, 122, 124, 127, 130, 140, 146, 162, 168, 170, 171, 174, 176, 179, 187, 205, 207, 209, 212, 214, 215, 216, 217, 218, 221, 241, 246, 247, 252, 254, 257, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 279, 282, 290], "To": [5, 12, 17, 52, 64, 66, 75, 169, 172, 179, 182, 211, 219, 224, 239, 240, 259], "creat": [5, 13, 18, 20, 22, 27, 29, 34, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 67, 79, 83, 84, 86, 91, 92, 96, 97, 103, 105, 107, 108, 110, 111, 112, 113, 114, 115, 118, 131, 134, 135, 145, 170, 171, 174, 176, 177, 179, 183, 185, 188, 190, 207, 215, 216, 218, 219, 221, 225, 251, 252, 253, 257, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 286, 288, 290, 293, 297, 298, 299, 300, 304], "connect": [5, 27, 62, 67, 69, 85, 96, 128, 167, 172, 179, 212, 247, 250, 251, 289, 292], "done": [5, 14, 25, 38, 40, 66, 118, 124, 134, 160, 164, 170, 172, 246, 253, 262, 263, 264, 265, 266, 267], "connecttoserv": 5, "myrpcserv": 5, "qjsonobject": [5, 62, 63, 83], "emptyrequest": 5, "qlatin1str": 5, "listqueu": 5, "sendrequest": 5, "endcod": 5, "order": [5, 8, 14, 18, 22, 29, 63, 76, 80, 83, 86, 90, 93, 96, 104, 106, 124, 134, 135, 143, 160, 161, 168, 169, 172, 174, 177, 207, 209, 213, 224, 241, 244, 248, 251, 256, 259, 279, 286, 290, 292, 299], "act": [5, 96, 172, 259], "notif": 5, "error": [5, 13, 49, 50, 52, 62, 64, 66, 69, 70, 79, 93, 105, 118, 124, 134, 135, 143, 160, 163, 164, 165, 166, 179, 236, 266, 288, 289, 290, 292, 300], "receiv": [5, 62, 83, 179], "set": [5, 13, 15, 16, 18, 19, 22, 23, 25, 26, 27, 28, 29, 34, 38, 39, 40, 42, 43, 44, 49, 52, 62, 63, 64, 65, 66, 69, 70, 74, 76, 79, 80, 81, 83, 85, 91, 92, 93, 96, 97, 101, 104, 105, 108, 117, 119, 122, 124, 127, 128, 129, 130, 133, 134, 135, 137, 141, 147, 158, 159, 160, 161, 162, 165, 167, 168, 169, 171, 174, 179, 182, 183, 184, 187, 188, 191, 205, 207, 209, 217, 219, 225, 226, 246, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 282, 283, 285, 287, 288, 290, 292, 293], "qobject": [5, 62, 63, 67, 68, 70, 75, 76, 80, 83, 85, 86, 87, 89, 93, 96, 97, 99, 100, 101, 102, 104], "complet": [5, 28, 52, 62, 66, 69, 85, 118, 128, 164, 168, 169, 176, 186, 209, 262, 263, 264, 265, 266, 267, 273], "constructor": [5, 8, 16, 19, 25, 28, 29, 38, 63, 68, 73, 74, 83, 85, 86, 89, 90, 93], "construct": [5, 19, 20, 62, 65, 80, 84, 90, 96, 211, 215], "describ": [5, 14, 16, 63, 69, 83, 118, 168, 170, 173, 174, 179], "paramet": [5, 8, 14, 15, 16, 19, 22, 23, 25, 26, 28, 29, 33, 38, 39, 41, 42, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 65, 66, 68, 69, 75, 76, 78, 79, 82, 84, 85, 86, 90, 91, 92, 93, 96, 101, 103, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 119, 121, 122, 125, 127, 128, 129, 130, 135, 137, 140, 142, 143, 169, 170, 189, 213, 217, 223, 226, 246, 253, 263, 289, 299], "input": [5, 9, 14, 22, 24, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 84, 85, 93, 96, 101, 105, 107, 110, 111, 112, 113, 114, 115, 131, 145, 158, 162, 163, 168, 169, 170, 173, 175, 176, 177, 181, 183, 193, 217, 257, 262, 263, 264, 265, 266, 267, 268, 272, 280, 283, 284, 285, 286, 287, 289, 290], "job": [5, 62, 63, 64, 65, 66, 69, 83, 174, 262, 263, 264, 265, 273], "param": [5, 167], "filenam": [5, 49, 50, 52, 63, 70, 78, 79, 83, 109, 160, 163, 164, 165, 167, 170, 174, 176, 290, 291], "appear": [5, 63, 79, 83, 96, 174, 176, 182, 189, 217, 248, 262, 273], "directori": [5, 30, 31, 79, 157, 162, 259, 266, 270, 276, 278, 286, 290], "content": [5, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 83, 85, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 121, 122, 128, 129, 137, 140, 158, 167, 174, 179], "specifi": [5, 14, 19, 20, 22, 23, 26, 28, 29, 34, 39, 49, 50, 52, 65, 78, 80, 84, 86, 91, 92, 93, 96, 105, 125, 127, 128, 129, 130, 135, 143, 168, 170, 171, 172, 173, 177, 179, 182, 184, 186, 187, 220, 243, 248, 264, 278, 292], "successfulli": [5, 52, 62, 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107, 110, 111, 112, 113, 114, 115, 160, 163, 164, 165, 168, 170, 173, 174, 176, 242, 288], "tracker": [6, 258], "issu": [6, 7, 258, 285, 290], "move": [6, 29, 105, 139, 143, 179, 186, 194, 197, 211, 243, 246, 256, 257, 262, 265, 268, 273, 290, 293], "particular": [6, 24, 52, 63, 76, 83, 167, 168, 170, 174, 179, 190, 213, 214, 248, 282], "compon": [6, 19, 23, 24, 27, 29, 128, 129, 133, 141, 143, 162], "itself": 6, "section": [6, 22, 63, 68, 83, 96, 174, 176, 207, 212, 214, 215, 217, 223, 243, 246, 257, 301], "discuss": [6, 7, 169, 217, 258, 284, 285, 286, 288, 289, 301], "idea": [6, 258, 301], "plan": [6, 263], "direct": [6, 19, 42, 63, 83, 116, 119, 120, 121, 122, 125, 129, 137, 143, 160, 166, 174, 179, 194, 239, 259, 270, 288, 293], "progress": [6, 28, 85, 218, 236, 256, 263, 264], "both": [6, 16, 27, 52, 64, 65, 162, 168, 170, 173, 174, 177, 188, 224, 258, 278, 304], "python": [6, 93, 100, 162, 169, 172, 175, 176, 225, 256, 258, 259, 262, 263, 264, 265, 266, 267, 268, 280, 286, 288, 289, 290, 291, 292], "script": [6, 64, 65, 76, 84, 93, 100, 101, 163, 173, 224, 256, 258, 262, 263, 264, 265, 267, 268, 285, 286, 287, 289, 290], "util": [6, 65, 93, 100, 119, 176, 189, 207, 217], "tell": [6, 101, 167], "friend": [6, 28, 42, 68, 80, 96, 116, 117, 121, 122, 128, 129, 130, 137, 140], "cite": 6, "paper": [6, 22, 193, 258, 293], "edit": [6, 15, 65, 96, 162, 181, 189, 205, 207, 209, 211, 217, 219, 220, 221, 241, 243, 254, 255, 257, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 280, 282, 288, 289, 290], "tutori": [6, 181, 182, 207, 217, 257, 258, 295], "site": [6, 248, 257, 258], "up": [6, 25, 27, 28, 38, 50, 52, 85, 99, 105, 119, 143, 158, 162, 167, 171, 182, 186, 189, 190, 191, 194, 195, 197, 205, 211, 217, 218, 220, 221, 222, 244, 248, 250, 252, 255, 257, 284, 289, 290, 292], "lesson": [6, 186, 295, 301], "activ": [6, 25, 71, 76, 87, 88, 89, 90, 97, 101, 104, 105, 209, 224, 257, 259, 292, 295], "teacher": [6, 295], "send": [6, 62, 67, 93, 162, 167, 174, 285], "fragment": [6, 134, 135, 160, 166, 181, 193, 196, 212, 215, 243, 247, 248, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 282, 285, 290, 292], "report": [6, 7, 63, 83, 174, 184, 258, 262, 263, 264, 265, 270, 282, 283, 286, 287, 288, 289], "encount": [6, 7, 49, 52, 105], "about": [6, 20, 24, 40, 63, 83, 119, 174, 176, 205, 217, 221, 223, 243, 245, 258, 288, 289], "improv": [6, 7, 236, 255, 257, 263, 264, 265, 266, 267, 268, 270, 271, 272, 273, 275, 276, 282, 284, 287], "translat": [6, 23, 42, 68, 75, 119, 160, 163, 166, 168, 170, 173, 176, 177, 179, 183, 184, 186, 190, 191, 211, 214, 236, 237, 243, 257, 258, 263, 264, 273, 275, 276, 277, 284, 285], "languag": [6, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 83, 107, 110, 111, 112, 113, 114, 115, 168, 169, 170, 171, 174, 213, 220, 258, 279, 284, 289], "donat": 6, "pai": [6, 214, 304], "host": [6, 288, 289, 290, 291, 292], "meet": 6, "bounti": 6, "local": [7, 63, 75, 83, 85, 169, 174, 176, 177, 258, 273, 279, 280, 281, 285, 288, 290, 292], "avail": [7, 26, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 67, 68, 69, 76, 83, 85, 101, 105, 107, 110, 111, 112, 113, 114, 115, 134, 159, 168, 169, 170, 171, 173, 174, 177, 179, 180, 236, 242, 257, 258, 262, 263, 264, 265, 266, 267, 289], "autom": [7, 50, 176, 257, 288, 289, 291, 292], "task": [7, 226, 257, 262, 263, 264, 265], "phrase": 7, "whenev": 7, "allow": [7, 8, 28, 32, 37, 43, 63, 79, 83, 162, 163, 168, 170, 173, 174, 179, 182, 183, 186, 188, 189, 190, 191, 193, 194, 207, 209, 211, 212, 215, 217, 218, 220, 221, 223, 237, 239, 240, 241, 243, 244, 245, 246, 247, 248, 251, 253, 254, 256, 257, 262, 263, 264, 265, 266, 267, 268, 273, 282, 285, 289, 290, 292], "time": [7, 52, 63, 83, 93, 96, 105, 118, 127, 179, 182, 187, 191, 236, 282, 283, 290, 295], "freez": [7, 29], "least": [7, 76, 96, 222, 244, 252, 257, 289], "week": [7, 270], "advanc": [7, 63, 83, 174, 258, 259, 263], "releas": 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83, 86, 96, 106, 119, 133, 135, 142, 143, 160, 161, 168, 170, 172, 174, 176, 177, 183, 184, 186, 188, 191, 192, 194, 209, 214, 219, 222, 237, 241, 244, 255, 256, 257, 259, 260, 261, 263, 264, 266, 268, 270, 271, 272, 273, 274, 275, 276, 277, 280, 281, 285, 290, 293, 294, 300, 301, 302, 303, 304], "perform": [8, 14, 16, 22, 43, 52, 64, 85, 96, 105, 135, 169, 171, 172, 176, 179, 183, 189, 211, 217, 222, 257, 259, 265, 266, 293, 304], "deep": [8, 252, 259], "greater": 8, "unnam": [8, 13, 18, 20, 29, 42, 62, 64, 65, 66, 67, 69, 70, 79, 86, 93, 96, 101, 105, 106, 117, 122, 123, 124, 128, 129, 135, 138, 139, 140, 141, 143, 158], "typedef": [8, 12, 13, 14, 17, 18, 22, 29, 34, 44, 45, 49, 62, 79, 86, 91, 92, 96, 141, 291], "value_typ": [8, 45, 118, 135, 143, 160, 161], "compat": [8, 79, 179, 217], "allocator_typ": [8, 45, 160, 161], "const_refer": [8, 45, 160, 161], "const_point": [8, 45, 160, 161], "iter": [8, 14, 44, 45, 160, 161], "const_iter": [8, 44, 45, 160, 161], "reverse_iter": [8, 45, 160, 161], "const_reverse_iter": [8, 45, 160, 161], "difference_typ": [8, 45, 160, 161], "size_typ": [8, 45, 143, 160, 161], "intern": [8, 14, 40, 52, 62, 64, 66, 67, 79, 90, 140, 143, 160, 161, 168, 170, 173, 258], "arrayrefcontain": [8, 160, 161], "valuetyp": [8, 9, 10, 11, 14, 45, 160, 161], "inlin": [8, 9, 10, 11, 12, 16, 17, 19, 20, 21, 23, 25, 26, 28, 29, 34, 35, 38, 42, 43, 44, 45, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 65, 69, 70, 71, 76, 78, 80, 81, 83, 84, 85, 86, 87, 88, 90, 91, 92, 93, 94, 95, 96, 97, 98, 101, 105, 106, 107, 108, 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, 140, 141, 143, 145, 146, 148, 149, 150, 151, 152, 153, 154, 155, 156, 158, 159], "explicit": [8, 14, 26, 27, 33, 36, 39, 41, 42, 45, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 76, 78, 80, 83, 84, 85, 87, 88, 89, 90, 91, 92, 93, 96, 97, 99, 100, 101, 105, 123, 127, 128, 129, 134, 144], "size_t": [8, 13, 27, 29, 36, 44, 45, 52, 82, 96, 116, 117, 121, 125, 127, 128, 129, 135, 137, 141], "n": [8, 16, 20, 25, 27, 28, 38, 45, 127, 129, 174, 190, 191, 226], "valu": [8, 9, 10, 16, 19, 20, 22, 23, 25, 26, 28, 29, 34, 38, 39, 43, 44, 45, 49, 50, 52, 62, 66, 68, 78, 79, 82, 85, 86, 87, 93, 97, 99, 105, 118, 119, 122, 127, 129, 130, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156, 158, 160, 161, 168, 170, 171, 173, 174, 176, 217, 293], "inputiter": [8, 45], "last": [8, 23, 45, 63, 69, 83, 93, 216, 265, 269, 270, 271, 272, 273, 275, 276, 277, 279, 286], "note": [8, 25, 29, 63, 83, 119, 129, 135, 143, 167, 170, 174, 176, 177, 184, 186, 187, 188, 191, 207, 214, 259, 293, 297, 298, 304], "detachwithcopi": [8, 160, 161], "explicitli": [8, 167], "implicitli": 8, "ensur": [8, 22, 29, 63, 67, 83, 86, 96, 124, 133, 174, 217, 259, 280, 285, 290, 292], "retriev": [8, 16, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 68, 83, 107, 110, 111, 112, 113, 114, 115], "underli": [8, 19, 65, 84, 91, 92, 262, 268], "constdata": [8, 160, 161], "max_siz": [8, 160, 161], "capac": [8, 160, 161], "reserv": [8, 14, 28, 160, 161, 179, 256], "sz": 8, "resiz": [8, 21, 52, 90, 105, 124, 160, 161, 166], "rbegin": [8, 160, 161], "rend": [8, 160, 161], "front": [8, 160, 161], "assign": [8, 27, 28, 29, 33, 41, 86, 96, 160, 161, 168, 257, 288, 289, 292], "val": 8, "push_back": [8, 160, 161], "v": [8, 40, 42, 43, 44, 128, 129, 135, 177, 179, 194, 259, 282, 290, 294, 302], "pop_back": [8, 160, 161], "eras": [8, 160, 161], "idx": [8, 68, 80], "othert": 8, "swap": [8, 27, 42, 80, 116, 117, 121, 122, 128, 129, 137, 140, 141, 160, 161, 165, 166, 291], "swapandpop": [8, 160, 161], "index": [8, 12, 13, 14, 17, 18, 20, 21, 23, 25, 27, 29, 34, 38, 63, 68, 80, 83, 86, 87, 91, 92, 94, 95, 96, 99, 116, 118, 121, 125, 127, 128, 129, 132, 134, 135, 137, 143, 160, 161, 164, 165, 166, 172, 174, 177, 191, 262, 263, 264, 265, 290], "delet": [8, 50, 52, 70, 96, 105, 125, 127, 134, 158, 169, 183, 209, 215, 221, 241, 262, 286, 288, 290, 297], "valid": [8, 16, 25, 26, 28, 38, 39, 49, 63, 69, 83, 86, 91, 92, 96, 105, 124, 129, 130, 134, 160, 161, 173, 174, 177, 259, 290, 291, 292], "pop": [8, 171, 189, 195, 197, 205, 217, 218, 220, 221, 252], "preserv": [8, 22, 27, 52, 96, 188], "protect": [8, 9, 14, 16, 19, 23, 29, 33, 34, 41, 49, 68, 80, 85, 89, 90, 93, 96, 97, 105, 122, 125, 127, 130, 134, 135, 140, 159, 179], "attribut": [8, 9, 14, 16, 19, 23, 29, 34, 62, 63, 69, 83, 85, 93, 96, 97, 117, 118, 122, 125, 127, 128, 129, 130, 134, 135, 140, 159, 174, 176, 180], "arrai": [9, 14, 19, 21, 22, 23, 27, 28, 29, 40, 52, 63, 83, 85, 86, 96, 116, 117, 118, 122, 124, 125, 128, 129, 135, 137, 140, 143, 160, 161, 168, 170, 173, 174, 177], "store": [9, 19, 21, 24, 25, 26, 29, 38, 39, 40, 43, 52, 63, 64, 65, 80, 81, 83, 96, 116, 117, 118, 119, 122, 128, 137, 143, 213, 218, 290], "figur": [9, 74, 223, 299], "subclass": [9, 11, 16, 29, 46, 49, 67, 122, 127, 128, 129, 130, 132, 140, 142, 146], "coordinateset": [9, 160, 161], "istyp": [9, 160, 161], "match": [9, 24, 29, 40, 50, 63, 66, 68, 69, 79, 80, 81, 83, 118, 169, 174, 253, 259, 282], "placehold": [9, 10, 64, 160, 161], "m_content": [9, 10, 160, 161], "m_data": [9, 19, 23, 29, 160, 161], "holder": [9, 11, 160, 161, 179], "virtual": [9, 10, 11, 14, 16, 25, 29, 33, 34, 38, 41, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 76, 86, 97, 101, 102, 103, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 121, 122, 123, 125, 126, 127, 128, 129, 130, 131, 137, 138, 139, 140, 142, 145, 146, 265], "type_info": [9, 10, 11], "clone": [9, 10, 11, 16, 25, 38, 160, 161, 264], "member": [9, 10, 28, 29, 43, 44, 45, 63, 83, 86, 108, 124, 127, 128, 129, 132, 159, 162, 168, 170, 173, 174, 179, 207], "atomtempl": [12, 94, 160, 161], "repres": [12, 13, 17, 18, 19, 22, 24, 27, 29, 34, 40, 43, 50, 64, 65, 67, 68, 84, 96, 122, 132, 162, 172, 207, 255, 257], "moleculeclass": [12, 17], "atomtyp": [12, 18, 29, 33, 41, 86, 91, 96, 160, 161, 165], "molecule_t": [13, 18, 91, 92], "setatomicnumb": [13, 29, 96, 160, 161, 165], "unsign": [13, 15, 16, 18, 22, 23, 24, 25, 28, 29, 38, 40, 43, 45, 62, 66, 69, 85, 86, 96, 101, 106, 108, 128, 129, 135, 140, 141, 142, 143, 160, 161], "num": [13, 25, 29, 96, 172], "proton": [13, 73, 252, 293, 301], "atom": [13, 14, 16, 18, 20, 22, 24, 25, 29, 33, 34, 38, 40, 41, 63, 75, 82, 83, 86, 91, 96, 97, 108, 132, 139, 160, 161, 162, 165, 166, 170, 171, 172, 174, 181, 182, 183, 184, 186, 189, 205, 209, 212, 213, 215, 219, 220, 221, 222, 223, 237, 239, 240, 241, 243, 244, 245, 246, 247, 249, 250, 252, 254, 255, 257, 262, 263, 264, 265, 266, 273, 280, 282, 284, 285, 286, 288, 289, 290, 292, 296, 302, 304], "atomicnumb": [13, 24, 29, 86, 96, 160, 161, 165], "setposition2d": [13, 160, 161], "vector2": [13, 29, 96], "po": [13, 23, 29, 85, 96, 120, 136], "2d": [13, 29, 221, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 285], "Not": [13, 262], "current": [13, 14, 18, 27, 28, 29, 49, 52, 56, 62, 64, 65, 66, 69, 75, 76, 85, 88, 90, 96, 101, 104, 106, 116, 117, 119, 121, 122, 123, 124, 128, 129, 130, 133, 134, 135, 137, 140, 142, 167, 169, 176, 186, 207, 218, 220, 221, 222, 243, 256, 257, 258, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 296], "moleculetyp": [13, 18, 91, 92, 160, 161, 165], "compil": [13, 134, 135, 160, 166, 259, 280, 284], "position2d": [13, 160, 161], "setposition3d": [13, 160, 161], "vector3": [13, 22, 23, 26, 29, 39, 40, 42, 82, 86, 96], "3d": [13, 23, 29, 96, 105, 119, 128, 129, 135, 162, 170, 172, 193, 211, 221, 243, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 284, 289, 301], "position3d": [13, 29, 86, 96, 160, 161], "sethybrid": [13, 29, 96, 160, 161, 165], "atomhybrid": [13, 29, 96], "hyb": [13, 29, 96], "hybrid": [13, 29, 96, 160, 161, 165, 296, 301], "coordin": [13, 20, 21, 22, 25, 29, 40, 42, 63, 83, 96, 108, 117, 119, 124, 135, 138, 139, 143, 160, 161, 163, 183, 184, 187, 188, 215, 237, 248, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 282, 285, 286, 290, 295], "setformalcharg": [13, 29, 96, 160, 161, 165], "sign": [13, 29, 96, 135, 259, 288], "charg": [13, 29, 63, 83, 96, 174, 175, 176, 213, 217, 226, 248, 252, 257, 286, 288, 289, 290, 292, 293, 304], "formal": [13, 29, 96, 213, 248, 288, 290], "formalcharg": [13, 29, 96, 160, 161, 165], "setcolor": [13, 28, 29, 34, 96, 128, 129, 132, 160, 161, 165, 166], "vector3ub": [13, 29, 34, 96, 116, 120, 121, 128, 129, 131, 132, 135, 136, 137, 141, 145], "color": [13, 19, 24, 28, 29, 34, 63, 83, 96, 97, 116, 121, 128, 129, 132, 133, 137, 141, 143, 158, 160, 161, 165, 166, 174, 175, 177, 181, 186, 207, 213, 217, 219, 252, 257, 262, 263, 264, 265, 266, 267, 268, 270, 271, 273, 275, 276, 282, 285, 286, 288, 289, 290, 292], "setlay": [13, 29, 96, 160, 161, 165], "layer": [13, 29, 86, 96, 160, 161, 165, 262, 263, 264, 265, 286, 287, 288, 289, 290], "invalid": [13, 18, 29, 40, 49, 69, 86, 91, 92, 96, 132, 160, 166, 265, 286], "object": [13, 14, 18, 19, 25, 28, 29, 43, 44, 50, 52, 62, 63, 64, 65, 68, 69, 73, 76, 79, 83, 84, 85, 86, 91, 92, 96, 101, 104, 105, 106, 108, 116, 117, 118, 119, 121, 122, 124, 125, 128, 129, 132, 135, 137, 142, 146, 159, 165, 168, 169, 170, 173, 174, 205, 223, 237, 285], "increment": [13, 18], "self": [13, 18, 176, 289], "check": [13, 16, 18, 22, 26, 28, 29, 39, 40, 49, 63, 69, 76, 83, 86, 93, 96, 105, 124, 127, 171, 172, 176, 177, 209, 221, 223, 240, 241, 245, 246, 267, 273, 285, 289, 290, 292, 298, 299, 304], "postfix": [13, 18], "decrement": [13, 18], "setselect": [13, 160, 161], "select": [13, 29, 66, 69, 79, 86, 90, 96, 160, 161, 165, 177, 181, 182, 183, 186, 189, 190, 191, 192, 193, 194, 195, 197, 207, 209, 210, 211, 213, 215, 218, 219, 221, 223, 224, 226, 237, 239, 240, 241, 242, 243, 244, 248, 250, 252, 253, 254, 262, 263, 264, 265, 266, 267, 282, 285, 286, 287, 288, 289, 290, 292, 293], "setforcevector": [13, 29, 96, 160, 161, 165], "forc": [13, 29, 86, 96, 140, 162, 175, 176, 191, 219, 223, 225, 226, 248, 254, 257, 259, 262, 263, 264, 269, 273, 290, 292, 298, 300, 301, 302, 304], "forcevector": [13, 29, 96, 160, 161, 165], "setlabel": [13, 160, 161], "outputtyp": 14, "interfac": [14, 15, 24, 40, 62, 63, 65, 76, 83, 84, 85, 93, 97, 101, 142, 162, 169, 171, 172, 174, 181, 211, 214, 217, 224, 236, 246, 262, 266, 273, 275, 276, 277, 289, 290], "list": [14, 22, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 67, 68, 69, 76, 78, 79, 80, 103, 105, 107, 110, 111, 112, 113, 114, 115, 125, 127, 168, 169, 170, 171, 172, 174, 176, 179, 217, 218, 248, 259, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 285, 289, 301], "identifi": [14, 16, 24, 29, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 69, 83, 86, 91, 92, 102, 107, 110, 111, 112, 113, 114, 115, 116, 120, 121, 122, 124, 125, 132, 135, 136, 137, 143, 160, 163, 165, 166, 174, 276], "mol": [14, 15, 20, 22, 23, 26, 33, 34, 39, 40, 41, 57, 59, 62, 63, 64, 65, 70, 72, 76, 83, 96, 101, 168, 169, 170, 172, 217, 297, 302], "nullptr": [14, 26, 29, 33, 36, 39, 41, 50, 52, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 76, 78, 79, 80, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 96, 97, 99, 100, 101, 102, 103, 104, 105, 122, 123, 125, 127, 130, 144, 158, 286], "setmolecul": [14, 16, 20, 36, 64, 65, 70, 76, 101, 105, 158, 160, 161, 164, 165, 178], "obtain": [14, 29, 32, 37, 68, 82, 86, 91, 92, 96, 129, 172], "lookup": [14, 50, 289], "been": [14, 29, 50, 52, 67, 69, 76, 96, 97, 133, 135, 172, 179, 186, 189, 205, 207, 209, 217, 218, 221, 226, 241, 243, 244, 246, 252, 253, 254, 256, 257, 259, 268, 295, 301], "previous": [14, 217, 218, 221, 244], "cach": [14, 52, 63, 67, 83, 93, 176, 265, 289, 290], "There": [14, 63, 82, 83, 174, 192, 193, 194, 221, 258, 259, 280], "correspond": [14, 16, 25, 29, 62, 63, 83, 96, 174, 177, 179, 183, 224, 246, 293], "reset": [14, 49, 52, 63, 83, 91, 92, 93, 97, 105, 119, 124, 158, 160, 161, 164, 165, 186, 219, 239, 243, 244, 245, 276, 285, 286], "typer": 14, "state": [14, 49, 52, 62, 63, 66, 69, 83, 91, 92, 96, 97, 126, 159, 177, 179, 286], "m_type": [14, 134, 160, 161, 166], "initi": [14, 24, 25, 27, 38, 63, 66, 69, 79, 83, 85, 86, 96, 105, 124, 160, 161, 165, 166, 176, 177, 209, 211, 214, 215, 241, 245, 250, 251, 263, 264, 266, 268, 285, 287, 288, 289, 290, 292], "setup": [14, 62, 97, 170, 219, 224, 288], "prior": [14, 62, 179], "enough": [14, 52, 282, 283], "room": 14, "determin": [14, 33, 41, 50, 52, 62, 63, 83, 118, 126, 176, 188, 189, 191, 217, 240, 244, 248, 251, 252, 290], "m_molecul": [14, 16, 96, 160, 161, 165], "popul": [14, 16, 22, 26, 52, 96], "spglib": [15, 40, 96, 184, 284, 285], "short": [15, 29, 40, 43, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 93, 96, 107, 110, 111, 112, 113, 114, 115, 143, 160, 161], "gethallnumb": [15, 160, 161], "carttol": [15, 40, 96], "1e": [15, 40, 96], "hall": [15, 40, 96, 292], "crystal": [15, 40, 42, 181, 185, 189, 207, 215, 217, 219, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 286, 290], "unit": [15, 20, 22, 24, 29, 40, 42, 63, 83, 96, 174, 177, 181, 182, 185, 188, 189, 191, 194, 213, 219, 221, 243, 262, 263, 264, 265, 267, 268, 270, 271, 272, 282, 286, 290, 292, 299], "cell": [15, 20, 22, 29, 40, 42, 96, 174, 181, 182, 185, 186, 189, 191, 194, 213, 219, 221, 262, 263, 264, 265, 267, 270, 271, 272, 282, 286, 290, 292, 299], "exist": [15, 23, 27, 29, 44, 52, 66, 68, 86, 96, 97, 103, 127, 135, 169, 173, 174, 209, 246, 255, 257, 286], "algorithm": [15, 22, 85, 96, 187, 217, 222, 264], "fail": [15, 43, 52, 63, 66, 67, 83, 96, 128, 129, 170, 174, 179], "succe": 15, "handl": [15, 22, 49, 50, 64, 69, 76, 79, 89, 90, 93, 101, 105, 118, 134, 143, 160, 163, 164, 165, 166, 168, 169, 170, 173, 257, 271, 274, 276, 285, 290], "cartesian": [15, 20, 22, 25, 38, 40, 42, 96, 170, 174, 183, 184, 187, 188, 207, 219, 237, 266, 282], "toler": [15, 29, 40, 96, 184, 187, 289], "reducetoprimit": [15, 160, 161], "reduc": [15, 22, 40, 96, 179, 181, 185, 267, 275, 282, 292], "primit": [15, 25, 38, 96, 97, 116, 120, 121, 122, 124, 125, 133, 136, 137, 160, 166, 181, 185, 266, 268, 282], "unless": [15, 19, 179, 292], "miss": [15, 236, 255, 279, 280, 282, 283, 286, 289, 291], "conventionalizecel": [15, 96, 160, 161, 165], "refin": [15, 226], "convention": [15, 96], "symmetr": [15, 96, 160, 161, 188, 257, 282], "basi": [16, 25, 26, 29, 38, 39, 63, 83, 108, 109, 174, 179, 217, 290], "gaussianset": [16, 26, 38, 39, 109, 160, 161], "slaterset": [16, 160, 161], "capabl": [16, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 96, 107, 110, 111, 112, 113, 114, 115, 116, 137, 173, 174, 215, 218, 226], "calcul": [16, 25, 26, 28, 29, 38, 39, 63, 64, 65, 69, 83, 85, 106, 119, 142, 164, 174, 176, 182, 183, 184, 186, 189, 191, 219, 224, 226, 244, 248, 251, 252, 254, 257, 263, 264, 266, 268, 269, 270, 272, 284, 289, 292, 293, 295, 304], "electrontyp": [16, 25, 26, 38, 160, 161], "electron": [16, 24, 25, 26, 29, 39, 217, 251, 252, 268, 270, 289, 292], "pair": [16, 25, 26, 27, 28, 29, 35, 38, 63, 83, 86, 96, 117, 160, 161, 174, 176, 177, 217, 251, 257, 289], "alpha": [16, 25, 26, 42, 141, 143, 160, 161, 166, 170, 285, 289], "beta": [16, 25, 26, 42, 160, 161, 170, 255, 256, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 283], "cannot": [16, 22, 30, 31, 50, 52, 69, 157, 179, 257, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 278], "enumer": [16, 20, 22, 23, 25, 34, 38, 43, 49, 52, 62, 66, 68, 78, 79, 82, 86, 97, 118, 127, 132, 134, 135, 141, 143, 148, 149, 150, 151, 152, 153, 154, 155, 156, 172], "destructor": [16, 25, 28, 38, 52, 85], "setelectroncount": [16, 160, 161], "electroncount": [16, 160, 161], "molecule_": 16, "get": [16, 23, 25, 29, 40, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 85, 86, 88, 91, 92, 96, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 118, 119, 121, 122, 124, 125, 126, 127, 129, 130, 133, 134, 135, 137, 158, 159, 162, 168, 170, 172, 181, 258, 259, 285, 301], "belong": [16, 68, 86, 91, 92], "setnam": [16, 23, 28, 160, 161], "settheorynam": [16, 160, 161], "theorynam": [16, 160, 161], "molecularorbitalcount": [16, 25, 38, 160, 161], "molecular": [16, 25, 26, 29, 38, 39, 63, 83, 105, 162, 167, 168, 169, 170, 171, 172, 174, 181, 193, 195, 196, 207, 211, 214, 219, 221, 223, 246, 248, 249, 251, 255, 257, 258, 262, 263, 264, 265, 266, 270, 271, 282, 284, 289, 290, 292, 295, 296, 301], "orbit": [16, 25, 26, 38, 39, 108, 160, 161, 162, 181, 207, 213, 219, 249, 257, 264, 266, 267, 271, 275, 282, 284, 286, 291, 292, 300, 303], "homo": [16, 160, 161], "given": [16, 23, 24, 25, 27, 29, 40, 43, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 65, 68, 79, 84, 86, 96, 105, 107, 110, 111, 112, 113, 114, 115, 168, 171, 282], "mo": [16, 23, 25, 26, 38, 160, 161, 268, 280, 284, 290], "lumo": [16, 160, 161], "m_electron": [16, 160, 161], "total": [16, 29, 62, 248, 290], "close": [16, 49, 52, 65, 71, 160, 163, 179, 219, 223, 252, 253, 286, 288, 289, 299], "shell": [16, 25, 38, 108, 160, 163, 262, 263, 264, 265], "doubli": 16, "occupi": [16, 52], "hold": [16, 85, 108, 172, 193, 197, 211, 212, 246, 247], "possibli": 16, "bond": [16, 18, 29, 34, 63, 82, 83, 86, 92, 96, 132, 160, 161, 162, 165, 166, 172, 174, 181, 183, 189, 191, 209, 212, 213, 215, 217, 221, 222, 226, 241, 242, 244, 246, 247, 248, 251, 256, 262, 263, 264, 265, 268, 270, 273, 279, 282, 284, 287, 288, 289, 290, 292, 298, 299, 300, 301, 302, 303, 304], "read": [16, 29, 37, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 70, 76, 79, 83, 107, 110, 111, 112, 113, 114, 115, 160, 163, 165, 170, 172, 174, 176, 179, 196, 215, 251, 262, 276, 278, 285, 286, 287, 288, 290, 292], "output": [16, 20, 22, 25, 30, 31, 38, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 66, 69, 83, 93, 107, 108, 110, 111, 112, 113, 114, 115, 157, 163, 164, 168, 169, 170, 173, 174, 216, 223, 226, 251, 253, 254, 262, 263, 267, 272, 280, 284, 289, 290, 291, 292], "necessarili": [16, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278], "m_name": [16, 23, 160, 161], "usual": [16, 172, 259], "referenc": [16, 66, 86], "standard": [16, 63, 71, 83, 91, 92, 93, 96, 118, 135, 159, 167, 168, 169, 170, 172, 173, 174, 179, 207, 218, 273, 278, 286, 290, 292], "m_theorynam": [16, 160, 161], "theori": [16, 63, 83, 174, 179, 219, 290, 296], "bondtempl": [17, 95, 160, 161], "bondtyp": [17, 29, 86, 92, 96, 160, 161, 165], "atom1": [18, 29, 86, 96, 160, 161], "atom2": [18, 29, 86, 96, 160, 161], "setord": [18, 160, 161], "o": [18, 93, 119, 127, 137, 159, 168, 209, 216, 226, 241, 259, 281, 304], "getotheratom": [18, 160, 161], "represent": [19, 22, 42, 63, 83, 135, 173, 174, 179, 207, 216, 262], "rgb": [19, 63, 83, 141, 174], "three": [19, 24, 25, 38, 128, 129, 143, 207, 215, 244, 248, 262], "float": [19, 23, 28, 43, 85, 116, 119, 120, 121, 122, 124, 125, 126, 128, 131, 133, 135, 136, 137, 139, 140, 141, 143, 145, 160, 161, 168, 170, 172, 289], "rang": [19, 22, 63, 83, 125, 127, 129, 135, 141, 143, 168, 170, 174, 177, 217, 248, 257, 289, 301], "intens": [19, 29, 289], "red": [19, 141, 143, 160, 161, 166, 207, 237, 252, 257, 292], "green": [19, 141, 143, 160, 161, 166, 207, 237, 292], "memori": [19, 25, 52, 96, 135, 280, 288, 292], "3": [19, 28, 63, 83, 85, 128, 129, 135, 141, 143, 160, 161, 168, 170, 177, 183, 187, 191, 209, 219, 222, 223, 241, 259, 261, 272, 282, 284, 285, 291, 292, 293, 294, 301, 302, 303], "pass": [19, 23, 28, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 69, 76, 83, 84, 85, 93, 101, 105, 107, 110, 111, 112, 113, 114, 115, 122, 123, 135, 167, 169, 174, 286, 289], "directli": [19, 50, 68, 168, 179, 190, 192, 196, 251, 268], "opengl": [19, 124, 133, 162, 259, 264, 265, 288, 289, 290, 291], "conveni": [19, 29, 44, 49, 50, 52, 67, 68, 86, 162, 215, 220, 290], "written": [19, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 65, 83, 85, 107, 110, 111, 112, 113, 114, 115, 169, 174, 177, 179, 252], "emphasi": 19, "effici": [19, 220, 276, 286], "layout": [19, 66, 88], "black": [19, 133, 209, 241, 245, 247], "integ": [19, 23, 28, 143, 174], "255": [19, 63, 83, 135, 141, 174], "expect": [19, 24, 25, 28, 63, 83, 85, 104, 169, 170, 174, 179, 259, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 282, 283, 290], "align": [20, 22, 133, 141, 174, 181, 182, 183, 186, 191, 192, 219, 242, 266, 280, 290], "see": [20, 29, 52, 63, 65, 79, 83, 86, 96, 106, 135, 143, 162, 169, 173, 174, 184, 187, 188, 191, 192, 209, 217, 236, 251, 262, 276, 301], "setspecif": [20, 160, 161], "detail": [20, 22, 49, 52, 62, 63, 65, 66, 73, 83, 162, 168, 169, 170, 171, 173, 174, 217, 262, 263], "distanceunit": [20, 160, 161], "distanc": [20, 40, 42, 119, 139, 160, 161, 166, 182, 183, 217, 223, 244, 262, 268, 289, 290, 299], "angstrom": [20, 22, 42, 160, 161, 191, 215, 223, 243], "bohr": [20, 160, 161, 191, 215], "setdistanceunit": [20, 160, 161], "spec": 20, "inform": [20, 25, 29, 40, 63, 83, 96, 105, 124, 135, 169, 174, 176, 179, 188, 205, 207, 209, 212, 213, 215, 217, 219, 220, 223, 226, 236, 243, 246, 247, 256, 257, 258, 262, 288], "z": [20, 23, 29, 170, 174, 182, 186, 191, 192, 207, 215, 217, 221, 237, 239, 243, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 285], "6": [20, 22, 28, 63, 75, 83, 85, 124, 159, 160, 161, 168, 170, 172, 174, 191, 223, 259, 261, 266, 273, 275, 278, 290, 296, 302], "carbon": [20, 24, 29, 75, 171, 172, 174, 176, 181, 186, 215, 240, 245, 248, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 292, 295, 301, 302, 303], "l": [20, 120, 179, 259, 290], "c1": [20, 290], "gamess": [20, 108, 174, 217, 262, 263, 264, 265, 266, 267, 269, 273, 280, 282, 289, 290], "lattic": [20, 22, 42, 96, 174, 187, 188], "requir": [20, 25, 50, 63, 66, 83, 124, 143, 159, 168, 169, 172, 173, 174, 176, 179, 212, 224, 253, 255, 262, 302], "A": [20, 22, 25, 27, 29, 32, 37, 42, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67, 68, 69, 71, 76, 79, 80, 82, 83, 86, 87, 88, 91, 92, 93, 96, 97, 99, 100, 101, 103, 105, 107, 110, 111, 112, 113, 114, 115, 116, 123, 125, 127, 133, 134, 135, 137, 143, 162, 169, 174, 177, 179, 180, 183, 189, 190, 192, 194, 195, 197, 209, 212, 215, 217, 221, 222, 240, 241, 245, 252, 253, 257, 259, 262, 263, 264, 265, 266, 267, 282, 295, 301], "liter": [20, 63, 83, 174], "optim": [20, 29, 63, 83, 170, 174, 177, 181, 183, 191, 209, 219, 226, 241, 248, 257, 262, 263, 264, 267, 268, 272, 273, 288, 289, 290, 292, 293, 294, 296, 297, 298, 299, 300, 302, 303, 304], "flag": [20, 22, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 66, 68, 79, 83, 87, 99, 107, 110, 111, 112, 113, 114, 115, 141, 160, 164, 165, 169, 171, 174], "_": [20, 174], "__szxyz110": [20, 174], "replac": [20, 29, 80, 96, 169, 171, 172, 174, 179, 215, 259, 286], "text": [20, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 65, 80, 81, 96, 106, 107, 110, 111, 112, 113, 114, 115, 123, 124, 131, 138, 139, 140, 141, 142, 145, 160, 166, 168, 170, 171, 173, 174, 179, 183, 193, 194, 215, 216, 262, 263, 290, 292, 295], "126214": [20, 174], "765886": [20, 174], "000000": [20, 174], "819345": [20, 174], "564955": [20, 174], "598383": [20, 174], "795127": [20, 174], "310706": [20, 174], "370165": [20, 174], "16": [20, 85, 174, 269, 286], "285330": [20, 174], "757144": [20, 174], "130424": [20, 174], "185837": [20, 174], "548377": [20, 174], "375303": [20, 174], "033768": [20, 174], "794407": [20, 174], "396173": [20, 174], "450760": [20, 174], "generatecoordinateblock": [20, 160, 161], "arrayset": [21, 160, 161], "concret": 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"Avogadro Translators": [[4, "avogadro-translators"]], "Funding": [[4, "funding"]], "Other Projects": [[4, "other-projects"]], "Class Avogadro::Core::ArraySet::PlaceHolder": [[11, "class-avogadro-core-arrayset-placeholder"]], "Class Avogadro::Core::Atom": [[12, "class-avogadro-core-atom"]], "Class Avogadro::Core::GaussianSet": [[25, "class-avogadro-core-gaussianset"]], "Class Avogadro::Core::CrystalTools": [[22, "class-avogadro-core-crystaltools"]], "Class Avogadro::Core::Array": [[8, "class-avogadro-core-array"]], "Class Avogadro::Core::Bond": [[17, "class-avogadro-core-bond"]], "Class Avogadro::Core::BasisSet": [[16, "class-avogadro-core-basisset"]], "Class Avogadro::Core::AtomTyper": [[14, "class-avogadro-core-atomtyper"]], "Class Avogadro::Core::CoordinateSet": [[21, "class-avogadro-core-coordinateset"]], "Translations": [[7, "translations"], [279, "translations"], [280, "translations"], [281, "translations"]], "Current Status": [[7, "current-status"]], "Credits": [[7, "credits"], [288, "credits"], [292, "credits"], [290, "credits"], [286, "credits"], [285, "credits"], [291, "credits"], [289, "credits"], [287, "credits"]], "Class Avogadro::Core::ArraySet": [[9, "class-avogadro-core-arrayset"]], "Class Avogadro::Core::CoordinateBlockGenerator": [[20, "class-avogadro-core-coordinateblockgenerator"]], "Organic Hybridization": [[303, "organic-hybridization"]], "Task": [[303, "task"], [299, "task"], [302, "task"], [298, "task"], [300, "task"], [304, "task"], [294, "task"], [296, "task"]], "Solution": [[303, "solution"], [299, "solution"], [302, "solution"], [297, "solution"], [300, "solution"], [304, "solution"], [293, "solution"]], "See also": [[303, "see-also"], [299, "see-also"], [302, "see-also"], [298, "see-also"], [300, "see-also"], [304, "see-also"], [294, "see-also"], [296, "see-also"]], "Further reading": [[303, "further-reading"], [302, "further-reading"], [293, "further-reading"], [296, "further-reading"]], "Hydrogen Clusters": [[299, "hydrogen-clusters"]], "Issues": [[299, "issues"]], "Sources": [[299, "sources"], [300, "sources"], [304, "sources"]], "Markovnikov\u2019s Rule": [[302, "markovnikovs-rule"]], "HCN dipole": [[298, "hcn-dipole"]], "1,3-diaxial interactions": [[297, "diaxial-interactions"]], "Tasks": [[297, "tasks"], [293, "tasks"]], "Hydrogen Molecule": [[300, "hydrogen-molecule"]], "Water": [[304, "water"]], "Teach": [[301, "teach"]], "Publications": [[301, "publications"]], "Activities": [[301, "activities"]], "General Chemistry": [[301, "general-chemistry"]], "Organic Chemistry": [[301, "organic-chemistry"]], "Biochemistry:": [[301, "biochemistry"]], "Class Avogadro::QtGui::PythonScript": [[93, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::InterfaceWidget": [[84, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::ToolPlugin": [[101, "class-avogadro-qtgui-toolplugin"]], "Class Avogadro::QtOpenGL::ActiveObjects": [[104, "class-avogadro-qtopengl-activeobjects"]], "Class Avogadro::QtGui::InterfaceScript": [[83, "class-avogadro-qtgui-interfacescript"]], "Class Avogadro::QtGui::ViewFactory": [[103, "class-avogadro-qtgui-viewfactory"]], "Class Avogadro::QtGui::PersistentBond": [[92, "class-avogadro-qtgui-persistentbond"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[81, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QuantumIO::GAMESSUSOutput": [[107, "class-avogadro-quantumio-gamessusoutput"]], "Class Avogadro::QtGui::ScenePlugin": [[97, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::QtGui::HydrogenTools": [[82, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtOpenGL::QtTextRenderStrategy": [[106, "class-avogadro-qtopengl-qttextrenderstrategy"]], "Class Avogadro::QtGui::ScenePluginModel": [[99, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QtOpenGL::GLWidget": [[105, "class-avogadro-qtopengl-glwidget"]], "Class Avogadro::QtGui::Molecule": [[86, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::MeshGenerator": [[85, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::PeriodicTableView": [[90, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::ScenePluginFactory": [[98, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QtGui::MultiViewWidget": [[88, "class-avogadro-qtgui-multiviewwidget"]], "Class Avogadro::QtGui::MoleculeModel": [[87, "class-avogadro-qtgui-moleculemodel"]], "Class Avogadro::QtGui::ScriptLoader": [[100, "class-avogadro-qtgui-scriptloader"]], "Class Avogadro::QtGui::RWAtom": [[94, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::QtGui::RWBond": [[95, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::ToolPluginFactory": [[102, "class-avogadro-qtgui-toolpluginfactory"]], "Class Avogadro::QtGui::PersistentAtom": [[91, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QtGui::RWMolecule": [[96, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::PeriodicTableScene": [[89, "class-avogadro-qtgui-periodictablescene"]], "Building Source Code": [[259, "building-source-code"]], "Cloning Repositories": [[259, "cloning-repositories"]], "Updating": [[259, "updating"]], "Prerequisites": [[259, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[259, "debian-based-distribution-or-ubuntu"]], "Fedora 39": [[259, "fedora-39"]], "Building": [[259, "building"]], "Finding Qt, Windows Generators": [[259, "finding-qt-windows-generators"]], "Normal Development": [[259, "normal-development"]], "Build Tree Layout": [[259, "build-tree-layout"]], "Running Executables": [[259, "running-executables"]], "Building Packages": [[259, "building-packages"]], "Avogadro 0.2.0": [[263, "avogadro-0-2-0"]], "What\u2019s New": [[263, "whats-new"], [268, "whats-new"], [266, "whats-new"], [269, "whats-new"], [264, "whats-new"], [267, "whats-new"], [265, "whats-new"], [271, "whats-new"], [278, "whats-new"], [275, "whats-new"], [274, "whats-new"], [276, "whats-new"], [279, "whats-new"], [273, "whats-new"], [280, "whats-new"], [272, "whats-new"], [283, "whats-new"], [277, "whats-new"], [282, "whats-new"], [281, "whats-new"], [270, "whats-new"]], "Known Issues & Limitations": [[263, "known-issues-limitations"], [268, "known-issues-limitations"], [266, "known-issues-limitations"], [262, "known-issues-limitations"], [269, "known-issues-limitations"], [264, "known-issues-limitations"], [267, "known-issues-limitations"], [265, "known-issues-limitations"], [271, "known-issues-limitations"], [278, "known-issues-limitations"], [275, "known-issues-limitations"], [274, "known-issues-limitations"], [276, "known-issues-limitations"], [273, "known-issues-limitations"], [272, "known-issues-limitations"], [283, "known-issues-limitations"], [277, "known-issues-limitations"], [282, "known-issues-limitations"]], "Install": [[260, "install"], [258, "install"]], "Using QTAIM (Atoms in Molecules) Analysis": [[251, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[251, "start-with-a-wfn-file"]], "Measure Tool": [[244, "measure-tool"]], "Avogadro 0.9.0": [[268, "avogadro-0-9-0"]], "Manipulation Tool": [[243, "manipulation-tool"]], "Basic usage": [[243, "basic-usage"], [237, "basic-usage"]], "Pane options": [[243, "pane-options"], [237, "pane-options"]], "Viewing Molecular Orbitals": [[253, "viewing-molecular-orbitals"]], "Configure": [[253, "configure"]], "Naming a Molecule": [[250, "naming-a-molecule"]], "Avogadro 0.8.0": [[266, "avogadro-0-8-0"]], "Major New Features": [[257, "major-new-features"]], "Speed and stability": [[257, "speed-and-stability"]], "Rendering": [[257, "rendering"], [275, "rendering"], [276, "rendering"]], "New real-time shadows and depth effects": [[257, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose-contact\u201d rendering": [[257, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[257, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon/ribbon styles for proteins": [[257, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[257, "layers"]], "Symmetry properties": [[257, "symmetry-properties"]], "Template tool": [[257, "template-tool"]], "Solvent-accessible and solvent-excluded surfaces": [[257, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible electrostatics models": [[257, "flexible-electrostatics-models"]], "New analysis tools": [[257, "new-analysis-tools"]], "Python commands and extensions": [[257, "python-commands-and-extensions"]], "Python scripting and Jupyter integration": [[257, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[257, "new-and-updated-interfaces-to-external-programs"]], "What\u2019s New in Avogadro 2": [[255, "whats-new-in-avogadro-2"]], "Avogadro 0.1.0": [[262, "avogadro-0-1-0"]], "What Works": [[262, "what-works"]], "Avogadro 0.9.1": [[269, "avogadro-0-9-1"]], "Template Tool": [[248, "template-tool"]], "Inserting Atoms with Specific Geometry": [[248, "inserting-atoms-with-specific-geometry"]], "Attaching Ligands": [[248, "attaching-ligands"]], "Attaching Functional Groups": [[248, "attaching-functional-groups"]], "Creating New Ligands": [[248, "creating-new-ligands"]], "Creating New Haptic Ligands": [[248, "creating-new-haptic-ligands"]], "Tutorials": [[249, "tutorials"], [249, null]], "Avogadro 0.6.0": [[264, "avogadro-0-6-0"]], "Avogadro 0.8.1": [[267, "avogadro-0-8-1"]], "Viewing Vibrations": [[254, "viewing-vibrations"]], "Navigation Tool": [[245, "navigation-tool"]], "Version History": [[261, "version-history"]], "Auto-Optimize Tool": [[246, "auto-optimize-tool"]], "Force Fields & Algorithms": [[246, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[246, "fixing-ignoring-selections"]], "Avogadro 0.6.1": [[265, "avogadro-0-6-1"]], "Viewing Electrostatic Potential Maps": [[252, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[252, "changing-surface-settings"]], "Features": [[258, "features"], [285, "features"]], "Resources": [[258, "resources"]], "Connecting with the Avogadro community": [[258, "connecting-with-the-avogadro-community"]], "Selection Tool": [[247, "selection-tool"]], "Interface Changes": [[256, "interface-changes"]], "Save vs Export": [[256, "save-vs-export"]], "Menu organization": [[256, "menu-organization"]], "Input generators": [[256, "input-generators"]], "Avogadro 0.9.3": [[271, "avogadro-0-9-3"]], "Avogadro 1.0.0": [[278, "avogadro-1-0-0"]], "Troubleshooting": [[278, "troubleshooting"]], "Educational Publications Using Avogadro": [[295, "educational-publications-using-avogadro"]], "Yes We Chem": [[295, "yes-we-chem"]], "Computational Chemistry": [[295, "computational-chemistry"]], "Spectra / Spectroscopy": [[295, "spectra-spectroscopy"]], "Chemical Reactions and Mechanisms": [[295, "chemical-reactions-and-mechanisms"]], "Materials / Nano": [[295, "materials-nano"]], "Cheminformatics": [[295, "cheminformatics"]], "3D Printing and VR": [[295, "d-printing-and-vr"]], "Remote Teaching": [[295, "remote-teaching"]], "Avogadro v1.96.0": [[288, "avogadro-v1-96-0"]], "Changes": [[288, "changes"], [286, "changes"]], "\u2728 Features": [[288, "features"], [292, "features"], [290, "features"], [286, "features"], [289, "features"], [287, "features"]], "\ud83d\ude80 Performance Fixes": [[288, "performance-fixes"]], "\ud83d\udc1b Bug Fixes": [[288, "bug-fixes"], [292, "bug-fixes"], [290, "bug-fixes"], [286, "bug-fixes"], [285, "bug-fixes"], [291, "bug-fixes"], [289, "bug-fixes"], [287, "bug-fixes"]], "\ud83e\uddf0 Maintenance": [[288, "maintenance"], [290, "maintenance"], [286, "maintenance"], [285, "maintenance"], [291, "maintenance"], [289, "maintenance"], [287, "maintenance"]], "\ud83d\udcda Translations": [[288, "translations"], [292, "translations"], [290, "translations"], [286, "translations"], [291, "translations"], [289, "translations"], [287, "translations"]], "Avogadro v1.99.0": [[292, "avogadro-v1-99-0"]], "\ud83c\udf1f Highlights (tldr)": [[292, "highlights-tldr"], [290, "highlights-tldr"]], "\ud83d\udc0d Scripting / Plugin Improvements": [[292, "scripting-plugin-improvements"]], "\ud83d\ude80 Performance Improvements": [[292, "performance-improvements"], [290, "performance-improvements"], [289, "performance-improvements"]], "\ud83e\uddf0 Builds / Maintenance": [[292, "builds-maintenance"]], "Avogadro 0.9.7": [[275, "avogadro-0-9-7"]], "Extensions": [[275, "extensions"], [276, "extensions"], [208, "extensions"]], "Python": [[275, "python"]], "Avogadro 0.9.6": [[274, "avogadro-0-9-6"]], "Alkene Isomers": [[294, "alkene-isomers"]], "Avogadro v1.98.0": [[290, "avogadro-v1-98-0"]], "Avogadro v0.9.8": [[276, "avogadro-v0-9-8"]], "Tools": [[276, "tools"], [283, "tools"], [282, "tools"], [242, "tools"], [242, null]], "Avogadro v1.0.1": [[279, "avogadro-v1-0-1"]], "Interface": [[279, "interface"], [283, "interface"], [282, "interface"]], "Avogadro 0.9.5": [[273, "avogadro-0-9-5"]], "Avogadro v1.0.2": [[280, "avogadro-v1-0-2"]], "Known Issue": [[280, "known-issue"]], "Avogadro v1.95.0": [[286, "avogadro-v1-95-0"]], "Avogadro 0.9.4": [[272, "avogadro-0-9-4"]], "Acid-Base Properties of Amino Acids": [[293, "acid-base-properties-of-amino-acids"]], "Basic VSEPR": [[296, "basic-vsepr"]], "Avogadro 1.2.0": [[284, "avogadro-1-2-0"]], "Avogadro v1.1.1": [[283, "avogadro-v1-1-1"]], "Commands / Extensions": [[283, "commands-extensions"], [282, "commands-extensions"]], "Rendering / Display": [[283, "rendering-display"], [282, "rendering-display"]], "Avogadro v0.9.9": [[277, "avogadro-v0-9-9"]], "Avogadro v1.94.0": [[285, "avogadro-v1-94-0"]], "\ud83d\udc0d Python Improvements": [[285, "python-improvements"]], "Avogadro v1.1.0": [[282, "avogadro-v1-1-0"]], "Avogadro v1.98.1": [[291, "avogadro-v1-98-1"]], "Avogadro v1.0.3": [[281, "avogadro-v1-0-3"]], "Avogadro v1.97.0": [[289, "avogadro-v1-97-0"]], "Highlights (tldr)": [[289, "highlights-tldr"]], "Avogadro 0.9.2": [[270, "avogadro-0-9-2"]], "Depende\nKnown Issues & Limitations": [[270, "depende-known-issues-limitations"]], "Avogadro v1.95.1": [[287, "avogadro-v1-95-1"]], "Class Avogadro::Core::SharedMutex": [[37, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Core::Mesh": [[28, "class-avogadro-core-mesh"]], "Class Avogadro::Io::CmlFormat": [[47, "class-avogadro-io-cmlformat"]], "Class Avogadro::Core::Residue": [[34, "class-avogadro-core-residue"]], "Class Avogadro::Core::RingPerceiver": [[36, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::Molecule": [[29, "class-avogadro-core-molecule"]], "Class Avogadro::Core::SpaceGroups": [[40, "class-avogadro-core-spacegroups"]], "Class Avogadro::Io::FileFormatManager": [[50, "class-avogadro-io-fileformatmanager"]], "Class Avogadro::Io::CjsonFormat": [[46, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Core::SymbolAtomTyper": [[41, "class-avogadro-core-symbolatomtyper"]], "Class Avogadro::Core::MoleculeSerializer": [[31, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Io::GromacsFormat": [[51, "class-avogadro-io-gromacsformat"]], "Class Avogadro::Io::FileFormat": [[49, "class-avogadro-io-fileformat"]], "Class Avogadro::Core::NameAtomTyper": [[33, "class-avogadro-core-nameatomtyper"]], "Class Avogadro::Core::SlaterSet": [[38, "class-avogadro-core-slaterset"]], "Class Avogadro::Core::SlaterSetTools": [[39, "class-avogadro-core-slatersettools"]], "Class Avogadro::Core::UnitCell": [[42, "class-avogadro-core-unitcell"]], "Class Avogadro::Core::VariantMap": [[44, "class-avogadro-core-variantmap"]], "Class Avogadro::Core::Graph": [[27, "class-avogadro-core-graph"]], "Class Avogadro::Core::Variant": [[43, "class-avogadro-core-variant"]], "Class Avogadro::Core::Mutex": [[32, "class-avogadro-core-mutex"]], "Class Avogadro::Core::ResidueData": [[35, "class-avogadro-core-residuedata"]], "Class Avogadro::Io::LammpsDataFormat": [[53, "class-avogadro-io-lammpsdataformat"]], "Class Avogadro::Io::Hdf5DataFormat": [[52, "class-avogadro-io-hdf5dataformat"]], "Class Avogadro::Core::MoleculeDeserializer": [[30, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Io::DcdFormat": [[48, "class-avogadro-io-dcdformat"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[45, "class-avogadro-core-internal-arrayrefcontainer"]], "View Menu": [[221, "view-menu"]], "New View": [[221, "new-view"]], "Duplicate View": [[221, "duplicate-view"]], "Detach View": [[221, "detach-view"]], "Close View": [[221, "close-view"]], "Center": [[221, "center"]], "Align View to Axes": [[221, "align-view-to-axes"]], "Full Screen": [[221, "full-screen"]], "Reset Display Types": [[221, "reset-display-types"]], "Set Background Color\u2026": [[221, "set-background-color"]], "Projection": [[221, "projection"]], "Display Axes": [[221, "display-axes"]], "Debug Information": [[221, "debug-information"]], "Use Quick Render": [[221, "use-quick-render"]], "All Molecules in File\u2026": [[221, "all-molecules-in-file"]], "Crystal View Options\u2026": [[221, "crystal-view-options"]], "Properties": [[221, "properties"]], "Select Menu": [[220, "select-menu"]], "Select All": [[220, "select-all"], [216, "select-all"]], "Select None": [[220, "select-none"], [216, "select-none"]], "Invert Selection": [[220, "invert-selection"]], "Select SMARTS\u2026": [[220, "select-smarts"]], "Select by Element\u2026": [[220, "select-by-element"]], "Select by Residue\u2026": [[220, "select-by-residue"]], "Select Solvent": [[220, "select-solvent"]], "Add Name Selection\u2026": [[220, "add-name-selection"]], "Finding Conformers of Molecules": [[222, "finding-conformers-of-molecules"]], "Start with your molecule of interest": [[222, "start-with-your-molecule-of-interest"]], "Optimize the geometry": [[222, "optimize-the-geometry"]], "Change the force field options": [[222, "change-the-force-field-options"]], "Set the conformer search options": [[222, "set-the-conformer-search-options"]], "Pick a search method and start the search": [[222, "pick-a-search-method-and-start-the-search"]], "Enabling additional force fields": [[224, "enabling-additional-force-fields"]], "Creating an avogadro conda environment": [[224, "creating-an-avogadro-conda-environment"]], "Setting the Python path": [[224, "setting-the-python-path"]], "Auto-Rotate Tool": [[239, "auto-rotate-tool"]], "Optimizing Geometry": [[225, "optimizing-geometry"]], "Optimization": [[225, null]], "Align Tool": [[237, "align-tool"]], "Bond-Centric Manipulation Tool": [[240, "bond-centric-manipulation-tool"]], "Starting with the basics:": [[240, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[240, "adjusting-bonds-and-torsion-angles"]], "Geometry Constraints": [[223, "geometry-constraints"]], "Constraints": [[223, "constraints"], [217, "constraints"]], "Example": [[223, "example"]], "Optimizations": [[223, "optimizations"]], "Example cont.": [[223, "example-cont"]], "File Menu": [[218, "file-menu"]], "New": [[218, "new"]], "Open": [[218, "open"]], "Open Recent": [[218, "open-recent"]], "Close": [[218, "close"]], "Save": [[218, "save"]], "Save As\u2026": [[218, "save-as"]], "Revert to Saved": [[218, "revert-to-saved"]], "Import": [[218, "import"]], "Export": [[218, "export"]], "Draw Tool": [[241, "draw-tool"]], "Creating Carbon Dioxide": [[241, "creating-carbon-dioxide"]], "Menus": [[219, "menus"], [219, null]], "Extensions Menu": [[217, "extensions-menu"]], "Animation": [[217, "animation"]], "Optimize Geometry": [[217, "optimize-geometry"]], "Molecular Mechanics": [[217, "molecular-mechanics"]], "Setup Force Field\u2026": [[217, "setup-force-field"]], "Calculate Energy": [[217, "calculate-energy"]], "Conformer Search": [[217, "conformer-search"]], "Ignore Selection": [[217, "ignore-selection"]], "Fix Selected Atoms": [[217, "fix-selected-atoms"]], "Avogadro Extensions\u2013Plugins": [[217, "avogadro-extensionsplugins"]], "General \u201cHow To\u201d for Plugins": [[217, "general-how-to-for-plugins"]], "Running Gaussian": [[217, "running-gaussian"]], "Molecular Orbitals": [[217, "molecular-orbitals"]], "QTAIM (Quantum Theory of Atoms in Molecules)": [[217, "qtaim-quantum-theory-of-atoms-in-molecules"], [207, "qtaim-quantum-theory-of-atoms-in-molecules"]], "Spectra\u2026": [[217, "spectra"]], "Create Surfaces\u2026": [[217, "create-surfaces"]], "Edit Menu": [[216, "edit-menu"]], "Undo": [[216, "undo"]], "Redo": [[216, "redo"]], "Cut": [[216, "cut"]], "Copy": [[216, "copy"]], "Copy As": [[216, "copy-as"]], "Paste": [[216, "paste"]], "Clear": [[216, "clear"]], "Language": [[236, "language"]], "Animation Tool": [[238, "animation-tool"]], "Introduction to Molecular Mechanics": [[226, "introduction-to-molecular-mechanics"]], "UFF": [[226, "uff"]], "MMFF94(s)": [[226, "mmff94-s"]], "GAFF": [[226, "gaff"]], "Importing from the Protein Data Bank (PDB)": [[194, "importing-from-the-protein-data-bank-pdb"]], "Importing Directly": [[194, "importing-directly"]], "Reading a Downloaded PDB file": [[194, "reading-a-downloaded-pdb-file"]], "Coloring Part of a Molecules": [[205, "coloring-part-of-a-molecules"]], "Hemoglobin": [[205, "hemoglobin"]], "Select by Residue": [[205, "select-by-residue"]], "Select by Element": [[205, "select-by-element"]], "Insert Molecular Fragments": [[197, "insert-molecular-fragments"]], "Importing Molecules by Name": [[195, "importing-molecules-by-name"]], "Saving Files": [[213, "saving-files"]], "Exporting to other formats": [[213, "exporting-to-other-formats"]], "Building DNA or RNA": [[192, "building-dna-or-rna"]], "Different Display Styles": [[207, "different-display-styles"]], "Locating Display Types": [[207, "locating-display-types"]], "Axes": [[207, "axes"]], "Ball and Stick": [[207, "ball-and-stick"]], "Cartoon": [[207, "cartoon"]], "Dipole": [[207, "dipole"]], "Force": [[207, "force"]], "Hydrogen Bond": [[207, "hydrogen-bond"]], "Label": [[207, "label"]], "Polygon": [[207, "polygon"]], "Ribbon": [[207, "ribbon"]], "Ring": [[207, "ring"]], "Stick": [[207, "stick"]], "Surfaces": [[207, "surfaces"]], "Van der Waals Spheres": [[207, "van-der-waals-spheres"]], "Wireframe": [[207, "wireframe"]], "Getting Started": [[210, "getting-started"]], "Building a Peptide": [[190, "building-a-peptide"]], "Making Selections": [[212, "making-selections"]], "Introduction": [[211, "introduction"]], "Opening a file": [[211, "opening-a-file"]], "Importing by name": [[211, "importing-by-name"]], "Navigation": [[211, "navigation"]], "Guide": [[214, "guide"]], "Avogadro 2": [[214, "avogadro-2"]], "Display Types": [[206, "display-types"]], "Building Molecules": [[196, "building-molecules"], [196, null]], "Build Menu": [[215, "build-menu"]], "Cartesian Editor\u2026": [[215, "cartesian-editor"]], "1. Sort by\u2026": [[215, "sort-by"]], "2. Unit of Measure": [[215, "unit-of-measure"]], "3. Editing & Modifying Data": [[215, "editing-modifying-data"]], "Change H to Methyl": [[215, "change-h-to-methyl"]], "Add Hydrogens": [[215, "add-hydrogens"]], "Add Hydrogens for pH\u2026": [[215, "add-hydrogens-for-ph"]], "Remove Hydrogens": [[215, "remove-hydrogens"]], "Insert": [[215, "insert"]], "Invert Chirality": [[215, "invert-chirality"]], "Super Cell Builder\u2026": [[215, "super-cell-builder"]], "Nanotube Builder\u2026": [[215, "nanotube-builder"]], "Drawing Molecules": [[209, "drawing-molecules"]], "Creating carbon dioxide": [[209, "creating-carbon-dioxide"]], "Building a Supercell": [[189, "building-a-supercell"]], "Creating a Surface": [[189, "creating-a-surface"]], "Building with SMILES": [[193, "building-with-smiles"]], "Building Carbon Nanotubes": [[191, "building-carbon-nanotubes"]], "Reducing Crystals to a Primitive Unit Cell": [[187, "reducing-crystals-to-a-primitive-unit-cell"]], "Command Scripts": [[169, "command-scripts"]], "Specifying UI options with \u2013print-options": [[169, "specifying-ui-options-with-print-options"]], "Returning Data": [[169, "returning-data"]], "Returning Data in a Specific File Format": [[169, "returning-data-in-a-specific-file-format"]], "Appending New Atoms and Bonds": [[169, "appending-new-atoms-and-bonds"]], "Bonding New Atoms": [[169, "bonding-new-atoms"]], "Selected Atoms": [[169, "selected-atoms"]], "Energy / Force Fields": [[170, "energy-force-fields"]], "Identify the Script with --metadata": [[170, "identify-the-script-with-metadata"], [168, "identify-the-script-with-metadata"]], "Calculating Energies and Gradients": [[170, "calculating-energies-and-gradients"]], "Unit Cells, Total Charge, and Spin Multiplicity": [[170, "unit-cells-total-charge-and-spin-multiplicity"]], "Lattice Vectors and Fractional Coordinates": [[170, "lattice-vectors-and-fractional-coordinates"]], "Avogadro: Molecular Editor and Visualization": [[180, "avogadro-molecular-editor-and-visualization"]], "Script Plugins": [[175, "script-plugins"], [162, "script-plugins"]], "Rendering Classes": [[166, "rendering-classes"]], "Building Molecule-Surface Interactions": [[186, "building-molecule-surface-interactions"]], "Start with a generated Crystal Surface": [[186, "start-with-a-generated-crystal-surface"]], "New Window: Create our Molecule": [[186, "new-window-create-our-molecule"]], "Building Materials": [[185, "building-materials"], [185, null]], "Charges / Electrostatics": [[168, "charges-electrostatics"]], "Calculating Atomic Partial Charges with --charge": [[168, "calculating-atomic-partial-charges-with-charge"]], "Generating Electrostatic Potentials with --potential": [[168, "generating-electrostatic-potentials-with-potential"]], "Develop": [[162, "develop"]], "External Scripting": [[162, "external-scripting"]], "Libraries": [[162, "libraries"]], "Main Classes": [[162, "main-classes"]], "Input Generators": [[174, "input-generators"]], "Specifying parameters with --print-options": [[174, "specifying-parameters-with-print-options"]], "Handling User Selections: --generate-input": [[174, "handling-user-selections-generate-input"]], "Coordinate Blocks": [[174, "coordinate-blocks"]], "Perceiving Crystall Symmetry": [[184, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[184, "open-a-crystal-file"]], "Building a Polymer Unit Cell": [[183, "building-a-polymer-unit-cell"]], "License": [[179, "license"]], "Creative Commons Attribution-ShareAlike 4.0 International": [[179, "creative-commons-attribution-sharealike-4-0-international"]], "Using Creative Commons Public Licenses": [[179, "using-creative-commons-public-licenses"]], "Creative Commons Attribution-ShareAlike 4.0 International Public License": [[179, "creative-commons-attribution-sharealike-4-0-international-public-license"]], "Section 1 \u2013 Definitions.": [[179, "section-1-definitions"]], "Section 2 \u2013 Scope.": [[179, "section-2-scope"]], "Section 3 \u2013 License Conditions.": [[179, "section-3-license-conditions"]], "Section 4 \u2013 Sui Generis Database Rights.": [[179, "section-4-sui-generis-database-rights"]], "Section 5 \u2013 Disclaimer of Warranties and Limitation of Liability.": [[179, "section-5-disclaimer-of-warranties-and-limitation-of-liability"]], "Section 6 \u2013 Term and Termination.": [[179, "section-6-term-and-termination"]], "Section 7 \u2013 Other Terms and Conditions.": [[179, "section-7-other-terms-and-conditions"]], "Section 8 \u2013 Interpretation.": [[179, "section-8-interpretation"]], "Table of contents": [[181, "table-of-contents"]], "Avogadro Remote Procedure Call (RPC)": [[167, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[167, "rpc-protocol"]], "Methods": [[167, "methods"]], "Script Interfaces": [[177, "script-interfaces"]], "Fixed String Lists (Pop-up menus)": [[177, "fixed-string-lists-pop-up-menus"]], "Integer Values": [[177, "integer-values"]], "Floating-point values": [[177, "floating-point-values"]], "Installing Script Plugins": [[176, "installing-script-plugins"]], "Directories": [[176, "directories"]], "Plugin Packages and Repositories": [[176, "plugin-packages-and-repositories"]], "Adding to the Plugin Directory": [[176, "adding-to-the-plugin-directory"]], "IO Classes": [[163, "io-classes"]], "Example Plugin Script - Part 1": [[171, "example-plugin-script-part-1"]], "The Main function:": [[171, "the-main-function"]], "Input Arguments": [[171, "input-arguments"]], "getOptions() Function": [[171, "getoptions-function"]], "QtGui Classes": [[165, "qtgui-classes"]], "Making a Crystal Surface Slab": [[182, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[182, "import-the-appropriate-crystal-structure"]], "Example Plugin Script - Part 2": [[172, "example-plugin-script-part-2"]], "Providing Input to Run Command": [[172, "providing-input-to-run-command"]], "runCommand() Function": [[172, "runcommand-function"]], "Operation Function": [[172, "operation-function"]], "Retrieving necessary components": [[172, "retrieving-necessary-components"]], "Support for Selection": [[172, "support-for-selection"]], "Sample Input and Output": [[172, "sample-input-and-output"]], "Scaling Crystal Cell Volume": [[188, "scaling-crystal-cell-volume"]], "File Formats": [[173, "file-formats"]], "Identify the Format with --metadata": [[173, "identify-the-format-with-metadata"]], "Reading a format with --read": [[173, "reading-a-format-with-read"]], "Writing a format with --write": [[173, "writing-a-format-with-write"]], "MoleQueue Classes": [[164, "molequeue-classes"]], "VTK Classes": [[178, "vtk-classes"]], "Class Avogadro::VTK::vtkGLWidget": [[158, "class-avogadro-vtk-vtkglwidget"]], "Class Avogadro::VTK::VtkPlot": [[157, "class-avogadro-vtk-vtkplot"]], "Class Avogadro::Rendering::TextLabelBase": [[140, "class-avogadro-rendering-textlabelbase"]], "Class Avogadro::TypeTraits< char >": [[149, "class-avogadro-typetraits-char"]], "Class Avogadro::TypeTraits< float >": [[151, "class-avogadro-typetraits-float"]], "Class Avogadro::TypeTraits< unsigned char >": [[154, "class-avogadro-typetraits-unsigned-char"]], "Class Avogadro::Rendering::TextLabel3D": [[139, "class-avogadro-rendering-textlabel3d"]], "Class List": [[160, "class-list"]], "Class Avogadro::TypeTraits< unsigned short >": [[156, "class-avogadro-typetraits-unsigned-short"]], "Class Avogadro::Rendering::VolumeGeometry": [[147, "class-avogadro-rendering-volumegeometry"]], "Class Avogadro::Rendering::TextRenderStrategy": [[142, "class-avogadro-rendering-textrenderstrategy"]], "Class Avogadro::TypeTraits< int >": [[152, "class-avogadro-typetraits-int"]], "Class vtkAvogadroActor": [[159, "class-vtkavogadroactor"]], "Class Avogadro::TypeTraits< unsigned int >": [[155, "class-avogadro-typetraits-unsigned-int"]], "Class Avogadro::TypeTraits< short >": [[153, "class-avogadro-typetraits-short"]], "Class Avogadro::Rendering::VRMLVisitor": [[145, "class-avogadro-rendering-vrmlvisitor"]], "Class Avogadro::Rendering::ShaderProgram": [[135, "class-avogadro-rendering-shaderprogram"]], "Class Avogadro::Rendering::TextLabel2D": [[138, "class-avogadro-rendering-textlabel2d"]], "Class Avogadro::Rendering::Visitor": [[146, "class-avogadro-rendering-visitor"]], "Class Avogadro::Rendering::Texture2D": [[143, "class-avogadro-rendering-texture2d"]], "Class Avogadro::Rendering::Sphere": [[136, "class-avogadro-rendering-sphere"]], "Class Avogadro::Rendering::TextProperties": [[141, "class-avogadro-rendering-textproperties"]], "Class Avogadro::Rendering::TransformNode": [[144, "class-avogadro-rendering-transformnode"]], "Class Avogadro::TypeTraits< double >": [[150, "class-avogadro-typetraits-double"]], "Core Classes": [[161, "core-classes"]], "Class Avogadro::Rendering::SphereGeometry": [[137, "class-avogadro-rendering-spheregeometry"]], "Class Avogadro::TypeTraits": [[148, "class-avogadro-typetraits"]], "Class Avogadro::Rendering::Primitive": [[132, "class-avogadro-rendering-primitive"]], "Class Avogadro::Rendering::Cylinder": [[120, "class-avogadro-rendering-cylinder"]], "Class Avogadro::Rendering::Shader": [[134, "class-avogadro-rendering-shader"]], "Class Avogadro::Rendering::GroupNode": [[127, "class-avogadro-rendering-groupnode"]], "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry": [[116, "class-avogadro-rendering-ambientocclusionspheregeometry"]], "Class Avogadro::Rendering::Scene": [[133, "class-avogadro-rendering-scene"]], "Class Avogadro::Rendering::MeshGeometry": [[129, "class-avogadro-rendering-meshgeometry"]], "Class Avogadro::QuantumIO::MopacAux": [[113, "class-avogadro-quantumio-mopacaux"]], "Class Avogadro::QuantumIO::MoldenFile": [[112, "class-avogadro-quantumio-moldenfile"]], "Class Avogadro::Rendering::LineStripGeometry": [[128, "class-avogadro-rendering-linestripgeometry"]], "Class Avogadro::QuantumIO::GamessukOut": [[109, "class-avogadro-quantumio-gamessukout"]], "Class Avogadro::Rendering::POVRayVisitor": [[131, 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at end of file