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b/_sources/install/build.md.txt index 63a3e32e..68641698 100644 --- a/_sources/install/build.md.txt +++ b/_sources/install/build.md.txt @@ -71,7 +71,7 @@ You can install prerequisites with the following commands: apt-get update && \ apt-get install -y cmake curl build-essential qtbase5-dev qtdeclarative5-dev zlib1g-dev libxml2-dev git libqt5svg5-dev libqt5gui5 libqt5concurrent5 rapidjson && \ ``` -If you need a newer cmake version (replace aarch64 with your [architecture](https://github.com/Kitware/CMake/releases/download/v3.26.5/)) +If you need a newer cmake version (replace aarch64 with your architecture or go to [CMake Releases](https://github.com/Kitware/CMake/releases/latest/)) ```bash apt-get purge cmake && \ curl -L -v -o /tmp/bin https://github.com/Kitware/CMake/releases/download/v3.26.5/cmake-3.26.5-linux-aarch64.sh && \ diff --git a/develop/class/class_avogadro_1_1_core_1_1_variant.html b/develop/class/class_avogadro_1_1_core_1_1_variant.html index c162b4f5..5d688f52 100644 --- a/develop/class/class_avogadro_1_1_core_1_1_variant.html +++ b/develop/class/class_avogadro_1_1_core_1_1_variant.html @@ -765,6 +765,16 @@

Class Avogadro::Core::Variantinline Variant &operator=(const Variant &variant)#
+
+
+template<>
inline Variant(const char *v)#
+
+ +
+
+template<>
inline Variant(const MatrixXf &v)#
+
+
template<>
inline bool setValue(bool v)#
@@ -961,6 +971,8 @@

Class Avogadro::Core::VariantVariant::toMatrix()
  • Variant::toMatrixRef()
  • Variant::operator=()
  • +
  • Variant::Variant()
  • +
  • Variant::Variant()
  • Variant::setValue()
  • Variant::setValue()
  • Variant::setValue()
  • diff --git a/develop/classlist.html b/develop/classlist.html index db6e0a28..0f0a3147 100644 --- a/develop/classlist.html +++ b/develop/classlist.html @@ -1544,6 +1544,8 @@
  • Variant::toMatrix()
  • Variant::toMatrixRef()
  • Variant::operator=()
  • +
  • Variant::Variant()
  • +
  • Variant::Variant()
  • Variant::setValue()
  • Variant::setValue()
  • Variant::setValue()
  • diff --git a/develop/core.html b/develop/core.html index e66b8fcc..1b3465a5 100644 --- a/develop/core.html +++ b/develop/core.html @@ -1595,6 +1595,8 @@
  • Variant::toMatrix()
  • Variant::toMatrixRef()
  • Variant::operator=()
  • +
  • Variant::Variant()
  • +
  • Variant::Variant()
  • Variant::setValue()
  • Variant::setValue()
  • Variant::setValue()
  • diff --git a/genindex.html b/genindex.html index 25ee1e6f..b48693cf 100644 --- a/genindex.html +++ b/genindex.html @@ -1978,7 +1978,7 @@

    A

  • Avogadro::Core::Variant::value (C++ function), [1]
  • -
  • Avogadro::Core::Variant::Variant (C++ function), [1], [2] +
  • Avogadro::Core::Variant::Variant (C++ function), [1], [2], [3], [4]
  • Avogadro::Core::Variant::~Variant (C++ function)
  • diff --git a/install/build.html b/install/build.html index 6ebd2774..0e9f0906 100644 --- a/install/build.html +++ b/install/build.html @@ -542,7 +542,7 @@

    Debian-based Distribution or Ubuntu apt-get install -y cmake curl build-essential qtbase5-dev qtdeclarative5-dev zlib1g-dev libxml2-dev git libqt5svg5-dev libqt5gui5 libqt5concurrent5 rapidjson && \ -

    If you need a newer cmake version (replace aarch64 with your architecture)

    +

    If you need a newer cmake version (replace aarch64 with your architecture or go to CMake Releases)

    apt-get purge cmake && \
      curl -L -v -o /tmp/bin https://github.com/Kitware/CMake/releases/download/v3.26.5/cmake-3.26.5-linux-aarch64.sh && \
      chmod +x /tmp/bin && \
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Avogadro::Core::GaussianSet", "Class Avogadro::Core::GaussianSetTools", "Class Avogadro::Core::Graph", "Class Avogadro::Core::Mesh", "Class Avogadro::Core::Molecule", "Class Avogadro::Core::MoleculeDeserializer", "Class Avogadro::Core::MoleculeSerializer", "Class Avogadro::Core::Mutex", "Class Avogadro::Core::NameAtomTyper", "Class Avogadro::Core::Residue", "Class Avogadro::Core::ResidueData", "Class Avogadro::Core::RingPerceiver", "Class Avogadro::Core::SharedMutex", "Class Avogadro::Core::SlaterSet", "Class Avogadro::Core::SlaterSetTools", "Class Avogadro::Core::SpaceGroups", "Class Avogadro::Core::SymbolAtomTyper", "Class Avogadro::Core::UnitCell", "Class Avogadro::Core::Variant", "Class Avogadro::Core::VariantMap", "Class Avogadro::Core::internal::ArrayRefContainer", "Class Avogadro::Io::CjsonFormat", "Class Avogadro::Io::CmlFormat", "Class Avogadro::Io::DcdFormat", "Class Avogadro::Io::FileFormat", "Class Avogadro::Io::FileFormatManager", "Class Avogadro::Io::GromacsFormat", "Class Avogadro::Io::Hdf5DataFormat", "Class Avogadro::Io::LammpsDataFormat", "Class Avogadro::Io::LammpsTrajectoryFormat", "Class Avogadro::Io::MMTFFormat", "Class Avogadro::Io::MdlFormat", "Class Avogadro::Io::OutcarFormat", "Class Avogadro::Io::PdbFormat", "Class Avogadro::Io::PoscarFormat", "Class Avogadro::Io::TrrFormat", "Class Avogadro::Io::XyzFormat", "Class Avogadro::MoleQueue::BatchJob", "Class Avogadro::MoleQueue::InputGenerator", "Class Avogadro::MoleQueue::InputGeneratorDialog", "Class Avogadro::MoleQueue::InputGeneratorWidget", "Class Avogadro::MoleQueue::MoleQueueDialog", "Class Avogadro::MoleQueue::MoleQueueManager", "Class Avogadro::MoleQueue::MoleQueueQueueListModel", "Class Avogadro::MoleQueue::MoleQueueWidget", "Class Avogadro::QtGui::BackgroundFileFormat", "Class Avogadro::QtGui::ContainerWidget", "Class Avogadro::QtGui::CustomElementDialog", "Class Avogadro::QtGui::ElementDetail", "Class Avogadro::QtGui::ElementItem", "Class Avogadro::QtGui::ElementTranslator", "Class Avogadro::QtGui::ExtensionPlugin", "Class Avogadro::QtGui::ExtensionPluginFactory", "Class Avogadro::QtGui::FileBrowseWidget", "Class Avogadro::QtGui::FileFormatDialog", "Class Avogadro::QtGui::GenericHighlighter", "Class Avogadro::QtGui::GenericHighlighter::Rule", "Class Avogadro::QtGui::HydrogenTools", "Class Avogadro::QtGui::InterfaceScript", "Class Avogadro::QtGui::InterfaceWidget", "Class Avogadro::QtGui::MeshGenerator", "Class Avogadro::QtGui::Molecule", "Class Avogadro::QtGui::MoleculeModel", "Class Avogadro::QtGui::MultiViewWidget", "Class Avogadro::QtGui::PeriodicTableScene", "Class Avogadro::QtGui::PeriodicTableView", "Class Avogadro::QtGui::PersistentAtom", "Class Avogadro::QtGui::PersistentBond", "Class Avogadro::QtGui::PythonScript", "Class Avogadro::QtGui::RWAtom", "Class Avogadro::QtGui::RWBond", "Class Avogadro::QtGui::RWMolecule", "Class Avogadro::QtGui::ScenePlugin", "Class Avogadro::QtGui::ScenePluginFactory", "Class Avogadro::QtGui::ScenePluginModel", "Class Avogadro::QtGui::ScriptLoader", "Class Avogadro::QtGui::ToolPlugin", "Class Avogadro::QtGui::ToolPluginFactory", "Class Avogadro::QtGui::ViewFactory", "Class Avogadro::QtOpenGL::ActiveObjects", "Class Avogadro::QtOpenGL::GLWidget", "Class Avogadro::QtOpenGL::QtTextRenderStrategy", "Class Avogadro::QuantumIO::GAMESSUSOutput", "Class Avogadro::QuantumIO::GUKBasisSet", "Class Avogadro::QuantumIO::GamessukOut", "Class Avogadro::QuantumIO::GaussianCube", "Class Avogadro::QuantumIO::GaussianFchk", "Class Avogadro::QuantumIO::MoldenFile", "Class Avogadro::QuantumIO::MopacAux", "Class Avogadro::QuantumIO::NWChemJson", "Class Avogadro::QuantumIO::NWChemLog", "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry", "Class Avogadro::Rendering::ArrowGeometry", "Class Avogadro::Rendering::BufferObject", "Class Avogadro::Rendering::Camera", "Class Avogadro::Rendering::Cylinder", "Class Avogadro::Rendering::CylinderGeometry", "Class Avogadro::Rendering::Drawable", "Class Avogadro::Rendering::GLRenderVisitor", "Class Avogadro::Rendering::GLRenderer", "Class Avogadro::Rendering::GeometryNode", "Class Avogadro::Rendering::GeometryVisitor", "Class Avogadro::Rendering::GroupNode", "Class Avogadro::Rendering::LineStripGeometry", "Class Avogadro::Rendering::MeshGeometry", "Class Avogadro::Rendering::Node", "Class Avogadro::Rendering::POVRayVisitor", "Class Avogadro::Rendering::Primitive", "Class Avogadro::Rendering::Scene", "Class Avogadro::Rendering::Shader", "Class Avogadro::Rendering::ShaderProgram", "Class Avogadro::Rendering::Sphere", "Class Avogadro::Rendering::SphereGeometry", "Class Avogadro::Rendering::TextLabel2D", "Class Avogadro::Rendering::TextLabel3D", "Class Avogadro::Rendering::TextLabelBase", "Class Avogadro::Rendering::TextProperties", "Class Avogadro::Rendering::TextRenderStrategy", "Class Avogadro::Rendering::Texture2D", "Class Avogadro::Rendering::TransformNode", "Class Avogadro::Rendering::VRMLVisitor", "Class Avogadro::Rendering::Visitor", "Class Avogadro::Rendering::VolumeGeometry", "Class Avogadro::TypeTraits", "Class Avogadro::TypeTraits< 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", "Coloring Part of a Molecules", "Different Display Styles", "Display Types", "Drawing Molecules", "Getting Started", "Introduction", "Making Selections", "Saving Files", "User Guide", "Build Menu", "Edit Menu", "Extension Menu", "File Menu", "Menus", "Select Menu", "View Menu", "Finding Conformers of Molecules", "Geometry Constraints", "Enabling additional force fields", "Optimizing Geometry", "Introduction to Molecular Mechanics", "Align Tool", "Auto-Optimize Tool", 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184, 194, 198, 199, 201, 204, 207, 211, 215, 218, 222, 223, 225, 228, 229, 232, 234, 236, 237, 239, 240, 244, 245, 252, 255], "should": [1, 3, 6, 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, 203, 207, 214, 216, 229, 240, 244, 248, 256], "minimum": [1, 23, 29, 42, 50, 63, 83, 85, 177, 179, 214, 248], "brief": [1, 176], "one": [1, 3, 6, 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, 199, 203, 209, 213, 215, 222, 229, 238, 248], "two": [1, 16, 27, 76, 85, 143, 167, 168, 172, 183, 187, 203, 213, 215, 219, 231, 243, 244, 246, 247, 248, 251, 254, 258, 260], "sentenc": 1, "explain": 1, "what": [1, 29, 44, 86, 96, 181, 198, 209, 213, 227], "intend": [1, 24, 52, 173, 179, 257], "purpos": [1, 3, 6, 52, 66, 116, 127, 137, 168, 179, 209], "i": [1, 3, 4, 5, 6, 8, 12, 13, 14, 15, 16, 17, 18, 19, 22, 23, 24, 25, 26, 27, 28, 29, 33, 34, 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, 72, 73, 74, 76, 79, 82, 83, 85, 86, 89, 90, 91, 92, 93, 94, 95, 96, 97, 101, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 122, 124, 125, 127, 128, 129, 130, 133, 134, 135, 137, 139, 143, 146, 158, 159, 160, 161, 162, 165, 167, 168, 169, 170, 171, 172, 173, 174, 176, 177, 179, 180, 182, 183, 184, 186, 187, 188, 189, 192, 193, 194, 198, 199, 201, 203, 204, 206, 207, 208, 209, 210, 212, 213, 214, 215, 216, 218, 219, 220, 222, 223, 225, 226, 227, 228, 229, 231, 233, 234, 236, 237, 238, 239, 240, 244, 245, 246, 247, 248, 251, 252, 255, 256, 257, 258, 260], "goe": [1, 6, 63, 83, 174, 240], "here": [1, 63, 82, 83, 167, 171, 172, 177, 179, 182, 183, 184, 186, 187, 188, 189, 191, 192, 209, 215, 232, 257, 258], "void": [1, 6, 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], "dosometh": [1, 6], "overview": [1, 6], "add": [1, 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, 209, 211, 213, 215, 218, 229, 238, 240, 243, 244, 245, 246, 247, 248, 249, 253, 260], "path": [1, 49, 52, 63, 64, 65, 73, 74, 76, 79, 83, 84, 93, 100, 167, 169, 171, 174, 176, 177, 217, 238, 240, 244, 246, 247, 248], "user": [1, 4, 5, 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, 205, 213, 239, 240, 244, 245, 246, 247, 248], "appropri": [1, 6, 12, 17, 52, 63, 75, 83, 169, 171, 174, 177, 203, 240, 246], "point": [1, 6, 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, 207, 213, 219, 229, 232, 240, 247, 248, 249], "out": [1, 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, 203, 206, 215, 218, 221, 227, 237, 238, 248, 257], "altern": [1, 170], "similar": [1, 20, 96, 174, 179, 199, 203, 229], "ideal": [1, 15], "give": [1, 5, 8, 9, 21, 24, 40, 49, 119, 172, 179, 213, 248, 260], "some": [1, 5, 24, 29, 63, 65, 83, 86, 96, 116, 137, 162, 167, 168, 172, 174, 176, 177, 182, 184, 187, 199, 205, 237, 245, 247, 248, 255, 257, 258], "simpl": [1, 24, 32, 33, 37, 40, 41, 51, 63, 83, 177, 189, 199, 207, 240, 252], "exampl": [1, 5, 20, 118, 135, 162, 168, 169, 170, 173, 174, 179, 183, 184, 189, 199, 208, 209, 212, 213, 216, 217, 222, 226, 229, 233, 238, 240, 243, 247, 250, 252], "demonstr": [1, 199, 212], "core": [1, 3, 4, 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, 236, 246], "simplest": 1, "wai": [1, 86, 96, 179, 183, 189, 198, 204, 207, 209, 216, 228, 238, 239], "possibl": [1, 6, 22, 23, 50, 85, 172, 179, 205, 206, 240, 248, 251], "molequeu": [1, 3, 83, 160, 167, 174, 240, 243], "jsonrpcclient": 1, "h": [1, 3, 6, 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, 211, 218, 243, 247, 249, 251, 256, 258, 260], "client": [1, 67, 160, 164, 179], "The": [1, 4, 6, 12, 13, 14, 15, 16, 17, 18, 19, 20, 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, 77, 79, 80, 81, 82, 83, 84, 85, 86, 88, 90, 91, 92, 93, 96, 97, 98, 100, 101, 102, 103, 104, 105, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 133, 135, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 159, 162, 163, 165, 168, 169, 170, 172, 173, 174, 176, 177, 179, 182, 183, 186, 188, 190, 191, 192, 197, 198, 199, 201, 203, 204, 206, 207, 208, 209, 210, 212, 213, 215, 216, 218, 219, 220, 221, 222, 223, 225, 226, 227, 228, 229, 231, 233, 237, 238, 240, 249, 251], "submit": [1, 5, 62, 64, 65, 66, 69, 160, 164, 176, 183, 186], "call": [1, 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, 206, 238, 240, 243, 246, 248, 258], "an": [1, 3, 5, 6, 12, 14, 15, 18, 19, 20, 23, 24, 25, 27, 28, 29, 32, 34, 37, 38, 40, 43, 44, 49, 50, 52, 62, 63, 65, 66, 68, 69, 70, 79, 80, 83, 84, 85, 86, 89, 90, 91, 92, 93, 96, 104, 105, 106, 108, 116, 137, 138, 142, 158, 159, 162, 163, 168, 169, 170, 172, 173, 174, 176, 177, 179, 183, 184, 186, 189, 190, 191, 194, 198, 199, 201, 203, 204, 209, 212, 213, 214, 215, 217, 219, 220, 221, 222, 223, 227, 228, 229, 233, 234, 235, 238, 239, 240, 246, 247, 248, 251, 256, 257, 258, 260], "rpc": [1, 66, 69, 162, 243], "server": [1, 5, 62, 66, 67, 69, 93, 167, 231], "json": [1, 46, 63, 66, 76, 83, 84, 101, 114, 162, 167, 168, 169, 170, 171, 172, 173, 174, 176, 177, 205, 243, 248], "2": [1, 6, 16, 18, 20, 29, 63, 66, 83, 85, 133, 143, 160, 161, 167, 170, 174, 177, 181, 183, 186, 191, 194, 201, 205, 211, 214, 223, 226, 237, 238, 239, 240, 243, 246, 247, 249, 250, 256, 257, 258, 259], "0": [1, 6, 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, 201, 205, 206, 220, 223, 236, 238, 242, 245, 249, 255, 256, 260], "author": [1, 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, 251], "marcu": [1, 2, 4, 16, 19, 23, 25, 26, 28, 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], "d": [1, 2, 4, 8, 16, 19, 23, 25, 26, 28, 32, 37, 38, 39, 47, 49, 50, 56, 63, 71, 76, 77, 83, 85, 87, 88, 90, 93, 98, 99, 103, 105, 108, 114, 118, 119, 121, 122, 123, 124, 125, 126, 127, 129, 130, 133, 134, 135, 137, 144, 146, 147, 159, 160, 161, 179, 244, 246, 247], "hanwel": [1, 2, 4, 16, 19, 23, 25, 26, 28, 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], "provid": [1, 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, 198, 199, 201, 204, 206, 207, 208, 209, 210, 213, 220, 223, 228, 233, 235, 238, 248], "To": [1, 12, 17, 52, 64, 66, 75, 169, 172, 179, 182, 203, 211, 216, 221, 222, 240], "creat": [1, 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, 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, 199, 207, 208, 210, 211, 213, 217, 224, 232, 233, 234, 238, 240, 244, 246, 248, 249, 253, 254, 255, 256, 260], "connect": [1, 27, 62, 67, 69, 85, 96, 128, 167, 172, 179, 204, 228, 231, 232, 247], "method": [1, 6, 13, 18, 22, 24, 29, 43, 49, 52, 63, 64, 66, 68, 76, 79, 83, 85, 86, 91, 92, 96, 101, 103, 105, 118, 119, 135, 159, 168, 170, 174, 217, 218, 238, 243, 246, 248, 251], "follow": [1, 6, 20, 63, 83, 93, 143, 168, 169, 170, 171, 172, 173, 174, 177, 179, 186, 189, 215, 216, 240], "done": [1, 14, 25, 38, 40, 66, 118, 124, 134, 160, 164, 170, 172, 220, 234], "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, 201, 203, 205, 206, 207, 211, 212, 216, 219, 220, 223, 224, 234, 237, 243, 244, 246, 247, 248, 249], "connecttoserv": 1, "myrpcserv": 1, "qjsonobject": [1, 62, 63, 83], "emptyrequest": 1, "qlatin1str": 1, "listqueu": 1, "sendrequest": 1, "endcod": 1, "signal": [1, 3, 62, 67, 68, 69, 70, 71, 76, 78, 83, 85, 86, 87, 88, 89, 90, 93, 96, 97, 99, 101, 104, 105, 158], "order": [1, 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, 199, 201, 205, 216, 223, 226, 229, 232, 240, 244, 248, 255], "act": [1, 96, 172, 240], "result": [1, 6, 13, 14, 19, 22, 26, 39, 63, 66, 69, 83, 84, 106, 125, 135, 142, 162, 169, 172, 173, 177, 179, 182, 183, 184, 232, 240, 256, 258, 259, 260], "notif": 1, "error": [1, 13, 49, 50, 52, 62, 64, 66, 69, 70, 79, 93, 105, 118, 124, 134, 135, 143, 160, 163, 164, 165, 166, 179, 246, 247, 248, 256], "receiv": [1, 62, 83, 179], "respons": [1, 4, 62, 88, 96, 124, 171, 172, 248], "set": [1, 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, 198, 199, 209, 211, 217, 218, 220, 240, 243, 245, 246, 248, 249], "public": [1, 3, 6, 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, 244], "qobject": [1, 62, 63, 67, 68, 70, 75, 76, 80, 83, 85, 86, 87, 89, 93, 96, 97, 99, 100, 101, 102, 104], "end": [1, 3, 6, 8, 29, 44, 82, 96, 116, 117, 121, 122, 125, 131, 137, 145, 160, 161, 166, 183, 186, 198, 221, 222], "complet": [1, 28, 52, 62, 66, 69, 85, 118, 128, 164, 168, 169, 176, 186], "constructor": [1, 8, 16, 19, 25, 28, 29, 38, 63, 68, 73, 74, 83, 85, 86, 89, 90, 93], "more": [1, 3, 6, 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, 198, 199, 204, 209, 212, 213, 215, 216, 218, 220, 228, 229, 233, 238, 239, 243, 244, 247, 248, 258], "construct": [1, 19, 20, 62, 65, 80, 84, 90, 96, 203, 207], "describ": [1, 14, 16, 63, 69, 83, 118, 168, 170, 173, 174, 179], "paramet": [1, 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, 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, 205, 209, 215, 218, 220, 234, 247, 255], "input": [1, 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, 209, 238, 243, 244, 245, 247, 248], "job": [1, 62, 63, 64, 65, 66, 69, 83, 174], "param": [1, 167], "filenam": [1, 49, 50, 52, 63, 70, 78, 79, 83, 109, 160, 163, 164, 165, 167, 170, 174, 176, 248], "appear": [1, 63, 79, 83, 96, 174, 176, 182, 189, 209, 229], "work": [1, 4, 5, 7, 25, 104, 169, 179, 183, 191, 194, 206, 209, 212, 215, 237, 238, 239, 240, 247, 248], "directori": [1, 30, 31, 79, 157, 162, 240, 244, 248], "content": [1, 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": [1, 14, 19, 20, 22, 23, 26, 28, 29, 34, 39, 49, 50, 52, 65, 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, 212, 229], "return": [1, 6, 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, 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, 207, 231, 253], "true": [1, 6, 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], "wa": [1, 4, 28, 29, 62, 63, 66, 69, 70, 74, 76, 83, 85, 86, 101, 105, 125, 127, 174, 187, 189, 198, 203, 206, 233, 236, 238, 244], "successfulli": [1, 52, 62, 63, 66, 67, 76, 83, 85, 240, 247], "fals": [1, 6, 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], "otherwis": [1, 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, 214, 231], "bool": [1, 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": 1, "const": [1, 3, 6, 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], "qstring": [1, 3, 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], "yunu": [2, 4], "ak": [2, 4], "ahmad": [2, 4], "abdolmaleki": [2, 4], "acun": [2, 4], "robert": [2, 4], "adam": [2, 4, 22], "b": [2, 4, 6, 20, 22, 27, 29, 42, 48, 54, 60, 86, 92, 96, 106, 141, 160, 161, 170, 174, 179, 192, 246, 248, 255], "adarsh": [2, 4, 48, 54, 60], "aditya": [2, 4], "niskala": [2, 4], "airaha": [2, 4], "alex": [2, 4, 243, 248], "bryce": [2, 4], "anderson": [2, 4], "andre870": [2, 4, 243], "hub": [2, 4, 243], "patrick": [2, 4, 59], "averi": [2, 4, 59], "ty": [2, 4], "balduf": [2, 4], "heiko": [2, 4], "becker": [2, 4], "eric": [2, 4], "berquist": [2, 4, 243, 248], "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], "david": [2, 4], "cole": [2, 4], "andrea": [2, 4], "cord": [2, 4], "landwehr": [2, 4], "ddinghoya": [2, 4, 248], "diazonium": [2, 4], "amanda": [2, 4], "dumi": [2, 4], "sebastian": [2, 4], "ehlert": [2, 4], "aritz": [2, 4], "erkiaga": [2, 4], "o\u011fuz": [2, 4, 243], "ersen": [2, 4, 243], "bori": [2, 4], "faur": [2, 4], "nicola": [2, 4], "fella": [2, 4], "dominik": [2, 4], "florjan": [2, 4], "funnycod": [2, 4], "alessandro": [2, 4], "genova": [2, 4], "chri": [2, 4], "harri": [2, 4], "andr\u00e9": [2, 4], "henao": [2, 4], 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"octyc": [2, 4, 246], "ovari": [2, 4, 245, 246, 247, 248], "research11111": [2, 4], "serk": [2, 4], "simmon": [2, 4, 248], "tiagomalho": [2, 4, 243], "tictactoe101": [2, 4, 248], "udopton": [2, 4, 243], "urkawa": [2, 4, 246], "vamsibarnala": [2, 4, 248], "victordargallo": [2, 4], "wb957": [2, 4], "weblat": [2, 4, 7, 243, 244, 245, 246, 247, 248], "willow88": [2, 4, 243], "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, 203, 205, 237, 243], "yavgech": [2, 4, 243], "freebsd": [2, 4, 241], "ond\u0159ej": [2, 4], "\u010dert\u00edk": [2, 4], "don": [3, 6, 69, 220, 244, 248], "t": [3, 6, 8, 9, 21, 38, 43, 45, 69, 130, 143, 148, 179, 184, 186, 194, 198, 209, 220, 244, 245, 248], "except": [3, 6, 29, 168, 170, 179, 248], "assert": [3, 179], "product": [3, 198, 258], "never": [3, 170, 179], "crash": [3, 63, 83, 169, 174, 236, 238, 244, 246, 247, 248], "prefer": [3, 50, 63, 83, 135, 168, 172, 174, 193, 207, 209, 214, 247], "solut": 3, "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, 198, 199, 201, 203, 206, 208, 209, 210, 213, 215, 216, 219, 221, 222, 223, 229, 232, 233, 234, 235, 236, 238, 239, 240, 241, 243, 244, 245, 246, 247, 248, 251, 252, 257], "librari": [3, 5, 52, 104, 143, 176, 182, 229, 240, 244, 248], "over": [3, 183, 187, 193, 194, 197, 205, 220, 229, 231, 236, 238, 243, 244], "boost": [3, 240], "depend": [3, 4, 106, 172, 182, 199, 209, 220, 240, 243, 249, 257], "In": [3, 7, 28, 63, 83, 85, 169, 172, 174, 179, 183, 186, 201, 205, 206, 216, 223, 232, 238, 240, 241, 249], "11": [3, 32, 179, 183], "17": [3, 37, 240], "where": [3, 6, 19, 23, 24, 25, 27, 28, 38, 63, 73, 74, 83, 105, 162, 167, 171, 172, 174, 179, 184, 195, 203, 213, 218, 229, 233, 238, 240, 248, 258], "necessari": [3, 6, 8, 97, 179, 213, 216, 220], "offer": [3, 4, 96, 174, 179, 203, 206, 239], "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, 207, 229, 238], "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, 247], "final": [3, 62, 96, 169, 172, 191, 198, 248], "minim": [3, 63, 83, 141, 174, 191], "third": [3, 183, 240], "parti": [3, 179, 240], "think": [3, 168, 239, 251], "carefulli": [3, 76], "befor": [3, 6, 13, 18, 25, 38, 52, 63, 67, 83, 86, 93, 96, 108, 177, 179, 188, 198, 214, 215, 220, 229, 234, 240, 248], "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, 199, 201, 216, 223, 229, 231, 238, 243, 248], "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, 201, 223, 224, 244, 248], "sens": [3, 69], "alwai": [3, 6, 69, 175, 179, 214, 244, 246, 247], "form": [3, 15, 27, 84, 96, 105, 128, 168, 169, 170, 173, 174, 179, 198, 215, 218, 244, 246, 247, 251, 258], "project": [3, 5, 6, 30, 31, 119, 139, 157, 160, 166, 183, 186, 208, 211, 239, 240, 244, 248, 251], "someth": [3, 85, 101, 171, 206], "type": [3, 6, 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, 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, 198, 201, 203, 207, 209, 211, 212, 215, 216, 219, 223, 227, 229, 232, 233, 238, 244, 252], "myclass": 3, "sourc": [3, 4, 6, 85, 134, 160, 162, 166, 184, 203, 206, 239, 241, 243, 247], "special": [3, 76, 179], "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, 203, 209, 212, 233, 247, 251], "myapihead": 3, "our": [3, 4, 7, 116, 117, 121, 122, 125, 127, 128, 129, 130, 137, 138, 139, 168, 179, 184, 191, 239, 258], "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, 200, 202, 203, 204, 205, 207, 208, 211, 212, 215, 217, 218, 219, 220, 221, 222, 223, 225, 227, 228, 229, 230, 233, 235, 236, 237, 238, 239, 243, 244, 246, 248, 249, 251, 252, 253, 254, 255, 257, 258, 259, 260], "differ": [3, 5, 23, 29, 43, 44, 86, 100, 177, 179, 181, 200, 201, 205, 216, 218, 223, 232, 238, 249, 255, 256, 257], "modul": [3, 171, 176, 216, 238, 240], "qtcore": 3, "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, 235], "stl": [3, 8], "do": [3, 6, 13, 18, 85, 96, 123, 126, 131, 135, 145, 146, 172, 173, 179, 184, 191, 201, 203, 216, 223, 240, 243, 248, 249, 252], "avogadrorenderingexport": 3, "ar": [3, 4, 5, 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, 104, 105, 116, 118, 121, 122, 125, 129, 135, 137, 141, 143, 162, 168, 169, 170, 173, 174, 175, 176, 177, 179, 182, 186, 188, 201, 203, 213, 214, 216, 219, 220, 222, 223, 226, 229, 231, 238, 239, 240, 241, 243, 244, 246, 247, 248, 252, 255, 260], "denot": [3, 122, 130], "_p": 3, "camel": [3, 6], "case": [3, 6, 16, 25, 38, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 66, 68, 69, 73, 74, 83, 85, 107, 110, 111, 112, 113, 114, 115, 167, 170, 172, 174, 179, 198, 201, 212, 222, 223, 246, 247, 248, 258], "qtgui": [3, 29, 63, 64, 65, 104, 105, 158, 160, 162], "instead": [3, 40, 76, 168, 169, 170, 229, 247], "being": [3, 6, 16, 25, 28, 49, 85, 91, 92, 105, 121, 125, 158, 159, 199, 220, 222, 227, 240, 257], "wrong": [3, 6, 244], "qdialog": [3, 64, 66, 72], "correct": [3, 6, 50, 63, 83, 124, 127, 174, 191, 240, 248, 255], "open": [3, 4, 5, 6, 49, 52, 66, 69, 76, 79, 160, 162, 163, 164, 167, 170, 182, 183, 185, 186, 187, 188, 194, 199, 205, 206, 209, 211, 213, 231, 234, 235, 238, 239, 240, 243, 245, 246, 247, 248, 249], "chemistri": [3, 4, 5, 6, 206, 232, 234, 235, 239, 240, 243], "nest": [3, 191], "everyth": [3, 208, 212, 219], "insid": [3, 6, 176, 240], "mongochem": [3, 248], "contain": [3, 6, 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, 214, 216, 240, 247], "most": [3, 16, 62, 63, 73, 74, 76, 79, 83, 126, 127, 165, 169, 174, 179, 203, 206, 207, 209, 213, 218, 220, 232, 233, 238, 240], "overspecifi": 3, "e": [3, 6, 20, 27, 28, 29, 34, 38, 44, 49, 63, 65, 75, 76, 83, 85, 86, 89, 90, 93, 96, 101, 133, 135, 139, 143, 167, 168, 169, 170, 173, 174, 176, 177, 179, 182, 186, 191, 193, 194, 201, 205, 214, 223, 229, 231, 235, 236, 237, 238, 240, 243, 244, 247, 248], "doesn": [3, 194, 198, 220], "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, 218], "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, 206, 207, 218, 233, 237, 238, 239, 244, 246, 247, 257], "onli": [3, 6, 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, 198, 199, 203, 209, 212, 216, 218, 220, 222, 232, 238, 240, 245, 246, 247, 248, 257, 260], "specif": [3, 12, 17, 20, 29, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 107, 110, 111, 112, 113, 114, 115, 160, 161, 172, 173, 174, 183, 198, 209, 212, 215, 218, 219, 220, 221, 224, 233, 243, 248], "symbol": [3, 20, 24, 40, 41, 73, 74, 160, 161, 174, 201, 223, 246, 248], "avoid": [3, 6, 23, 85, 179, 240, 247, 248, 258], "static_cast": 3, "dynamic_cast": [3, 130], "const_cast": 3, "reinterpret_cast": [3, 6], "For": [3, 5, 6, 16, 20, 24, 52, 62, 96, 135, 162, 168, 170, 171, 172, 173, 174, 177, 179, 183, 189, 192, 199, 206, 208, 209, 212, 213, 215, 216, 220, 222, 225, 226, 229, 240, 252, 257, 259], "deriv": [3, 16, 21, 22, 26, 39, 49, 86, 101, 105, 127, 159, 179, 232, 252, 253, 257], "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, 201, 207, 209, 213, 215, 216, 219, 220, 221, 222, 223, 227, 232, 233, 238, 240, 243, 248, 250, 257], "constant": [3, 24, 85, 209], "static": [3, 15, 22, 24, 29, 40, 42, 49, 50, 62, 66, 67, 69, 72, 75, 79, 82, 85, 100, 104, 117, 128, 129, 148, 149, 150, 151, 152, 153, 154, 155, 156, 159, 218], "int": [3, 6, 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], "verbos": 3, "argument": [3, 29, 44, 63, 66, 83, 86, 168, 169, 170, 172, 173, 174, 240], "id": [3, 27, 28, 29, 34, 50, 62, 66, 69, 86, 91, 92, 96, 116, 120, 132, 136, 137, 167, 240, 244], "show": [3, 29, 66, 79, 90, 182, 186, 188, 191, 192, 203, 209, 222, 231, 232, 238, 247], "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, 203, 206, 210, 216, 236, 238, 239, 240], "look": [3, 6, 50, 119, 171, 172, 176, 184, 203, 213, 238, 240], "better": [3, 5, 206, 214, 220, 238, 239, 248], "poor": 3, "peopl": [3, 206], "guess": [3, 24], "abbrevi": [3, 6], "ambigu": 3, "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, 198, 199, 201, 203, 204, 206, 207, 208, 209, 212, 213, 215, 216, 218, 219, 220, 221, 222, 223, 227, 228, 229, 232, 233, 234, 238, 239, 240, 241, 243, 244, 246, 247], "afford": 3, "few": [3, 176, 191, 195, 236, 238, 248], "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, 213, 214, 237, 238, 239, 240, 244, 245, 246, 247, 248, 257], "mani": [4, 25, 38, 162, 168, 206, 209, 222, 225, 229, 236, 237, 238, 243, 244, 245, 246, 247, 248], "fundament": 4, "commun": [4, 5, 67, 167, 179, 257], "aim": [4, 232], "develop": [4, 5, 206, 232, 236, 237, 238, 239, 243, 244, 246, 247, 251], "alik": [4, 180], "hope": 4, "build": [4, 22, 30, 31, 96, 99, 157, 169, 171, 181, 182, 197, 211, 218, 229, 231, 236, 238, 239, 241, 243, 244, 246, 247, 248, 249, 250, 252, 258, 259], "top": [4, 76, 106, 119, 121, 124, 139, 142, 199, 225, 240, 246], "framework": [4, 238, 247, 248], "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, 198, 199, 209, 220, 237, 240, 256, 258, 260], "veri": [4, 5, 23, 32, 37, 162, 184, 203, 244, 246, 247], "grate": 4, "start": [4, 5, 6, 25, 27, 93, 117, 121, 181, 182, 183, 190, 191, 207, 217, 220, 221, 224, 230, 235, 239, 244, 248], "donald": 4, "curti": 4, "effort": [4, 82, 206], "kitwar": [4, 240], "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, 206], "cornel": [4, 206], "raphael": 4, "kubo": 4, "costa": 4, "reini": 4, "dann": 4, "zackari": 4, "fall": [4, 6, 243, 244, 246], "naomi": 4, "fox": 4, "raimonda": 4, "galv": 4, "dagmar": 4, "lenk": 4, "gari": 4, "kedziora": 4, "thoma": [4, 243], "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, "jonathan": 4, "tinkham": 4, "toneian": 4, "jure": 4, "varlec": 4, "egon": 4, "willighagen": 4, "support": [4, 5, 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, 203, 205, 231, 232, 238, 239, 240, 243, 244, 246, 247, 248], "its": [4, 9, 15, 27, 40, 50, 52, 73, 74, 82, 96, 127, 162, 171, 172, 179, 198, 207, 227, 256, 257, 258, 260], "ha": [4, 5, 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, 198, 199, 201, 203, 207, 209, 210, 218, 220, 222, 223, 233, 235, 238, 240, 243, 248, 258], "come": [4, 194, 199, 216, 218, 222, 239], "would": [4, 76, 127, 135, 191, 203, 205, 206, 236, 238, 239, 240, 257], "particularli": [4, 218, 236, 244, 246, 247], "googl": [4, 244, 246, 247], "summer": [4, 206, 243, 244, 246, 247], "code": [4, 5, 7, 25, 38, 63, 83, 85, 89, 162, 168, 170, 171, 172, 174, 184, 191, 192, 194, 209, 234, 235, 238, 239, 241, 243, 244, 246, 247, 248], "2007": 4, "2008": 4, "2011": 4, "2016": 4, "2018": 4, "2019": [4, 246], "2021": [4, 243, 244, 245], "2022": [4, 206, 246, 247], "univers": [4, 206, 218, 220, 251], "pittsburgh": [4, 206], "u": [4, 5, 8, 9, 21, 105, 127, 186, 191, 239, 243, 244, 246, 247], "depart": [4, 206], "defens": 4, "dod": 4, "through": [4, 5, 6, 7, 14, 65, 69, 76, 96, 101, 162, 165, 170, 172, 175, 176, 179, 182, 183, 187, 188, 189, 192, 193, 198, 199, 201, 203, 209, 210, 212, 216, 220, 223, 229, 232, 238, 240, 243, 248], "pettt": 4, "program": [4, 66, 67, 68, 69, 135, 160, 164, 167, 168, 169, 174, 183, 189, 210, 216, 236, 237, 246], "research": [4, 191, 239, 251, 257], "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, "number": [4, 6, 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, 199, 201, 203, 207, 209, 214, 215, 220, 223, 229, 240, 255], "infrastructur": 4, "blue": [4, 19, 24, 141, 143, 160, 161, 166, 198, 199, 219, 222, 233, 238], "obelisk": [4, 24], "group": [4, 6, 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, 201, 205, 207, 212, 223, 224, 232, 238, 246, 248, 251, 253, 255], "pybind11": 4, 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5, "forum": [5, 7], "question": [5, 239], "level": [5, 63, 76, 83, 174, 240, 251], "post": [5, 215], "mai": [5, 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, 206, 214, 216, 220, 229, 231, 232, 234, 236, 237, 240, 252, 257, 260], "find": [5, 15, 23, 30, 31, 42, 52, 79, 85, 96, 100, 157, 171, 172, 181, 203, 216, 217, 234, 238, 239, 247, 254, 257], "experi": [5, 251], "valuabl": 5, "bug": [5, 7, 194, 239, 242], "pleas": [5, 7, 239, 243, 244, 246, 247, 257], "take": [5, 23, 29, 50, 63, 70, 73, 74, 76, 83, 88, 105, 123, 124, 138, 172, 182, 195, 199, 209, 213, 216, 220, 225, 227, 234], "moment": [5, 191, 234], "tracker": [5, 239], "issu": [5, 7, 239, 243, 248], "while": [5, 6, 27, 63, 83, 85, 96, 101, 169, 170, 174, 183, 188, 215, 220, 229, 231, 247], "move": [5, 29, 105, 139, 143, 179, 186, 194, 197, 203, 220, 225, 237, 238, 248, 249], "around": [5, 6, 16, 23, 32, 37, 64, 66, 70, 186, 188, 191, 197, 199, 203, 215, 225, 238, 252, 257], "fit": [5, 6, 29, 52, 105, 124, 158, 179, 229], "particular": [5, 24, 52, 63, 76, 83, 167, 168, 170, 174, 179, 190, 205, 206, 229], "compon": [5, 19, 23, 24, 27, 29, 128, 129, 133, 141, 143, 162], "itself": 5, "section": [5, 22, 63, 68, 83, 96, 174, 176, 199, 204, 206, 207, 209, 215, 220, 225, 238, 257], "discuss": [5, 7, 169, 209, 239, 243, 244, 246, 247, 257], "idea": [5, 239, 257], "plan": 5, "direct": [5, 19, 42, 63, 83, 116, 119, 120, 121, 122, 125, 129, 137, 143, 160, 166, 174, 179, 194, 221, 240, 246, 249], "progress": [5, 28, 85, 210, 237], "etc": [5, 6, 18, 25, 29, 38, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 101, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 121, 134, 135, 137, 143, 158, 162, 169, 170, 171, 174, 177, 199, 203, 205, 209, 229, 231, 232, 235, 237, 238, 239, 240, 243, 248, 252], "both": [5, 16, 27, 52, 64, 65, 162, 168, 170, 173, 174, 176, 177, 188, 216, 239, 260], "python": [5, 93, 100, 162, 169, 172, 175, 176, 217, 237, 239, 240, 242, 244, 246, 247, 248], "script": [5, 64, 65, 76, 84, 93, 100, 101, 163, 173, 216, 237, 239, 243, 244, 245, 247, 248], "util": [5, 65, 93, 100, 119, 176, 189, 199, 209], "tell": [5, 101, 167], "friend": [5, 28, 42, 68, 80, 96, 116, 117, 121, 122, 128, 129, 130, 137, 140], "cite": 5, "paper": [5, 22, 193, 239, 249], "write": [5, 6, 8, 16, 37, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 70, 79, 83, 93, 104, 107, 110, 111, 112, 113, 114, 115, 160, 163, 165, 170, 171, 174, 205, 246, 247, 248], "edit": [5, 15, 65, 96, 162, 181, 189, 198, 199, 201, 203, 209, 211, 212, 213, 223, 225, 235, 236, 238, 240, 246, 247, 248], "tutori": [5, 181, 182, 199, 209, 238, 239, 251], "site": [5, 229, 238, 239], "up": [5, 25, 27, 28, 38, 50, 52, 85, 99, 105, 119, 143, 158, 162, 167, 171, 182, 186, 189, 190, 191, 194, 195, 197, 198, 203, 209, 210, 212, 213, 214, 226, 229, 231, 233, 236, 238, 247, 248], "lesson": [5, 186, 251, 257], "activ": [5, 25, 71, 76, 87, 88, 89, 90, 97, 101, 104, 105, 216, 238, 240, 251], "teacher": [5, 251], "send": [5, 62, 67, 93, 162, 167, 174, 243], "fragment": [5, 134, 135, 160, 166, 181, 193, 196, 204, 207, 225, 228, 229, 238, 243, 248], "report": [5, 7, 63, 83, 174, 184, 239, 244, 245, 246, 247], "encount": [5, 7, 49, 52, 105], "about": [5, 20, 24, 40, 63, 83, 119, 174, 198, 209, 213, 215, 227, 239, 246, 247], "improv": [5, 7, 236, 238, 242, 245], "translat": [5, 23, 42, 68, 75, 119, 160, 163, 166, 168, 170, 173, 177, 179, 183, 184, 186, 190, 191, 203, 206, 219, 225, 239, 242, 243], "languag": [5, 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, 205, 212, 239, 247], "donat": 5, "pai": [5, 206, 260], "host": [5, 246, 247, 248], "meet": 5, "bounti": 5, "when": [6, 8, 9, 14, 16, 19, 21, 25, 29, 38, 50, 52, 62, 63, 64, 65, 66, 67, 69, 70, 76, 79, 83, 89, 90, 93, 96, 101, 105, 124, 128, 129, 158, 169, 170, 171, 172, 174, 176, 188, 189, 198, 199, 203, 204, 205, 207, 209, 213, 214, 216, 225, 234, 237, 240, 244, 247, 248, 249, 251, 252], "base": [6, 8, 9, 14, 16, 20, 29, 34, 49, 63, 76, 77, 79, 80, 83, 86, 98, 101, 102, 117, 121, 122, 123, 125, 126, 130, 131, 145, 146, 162, 170, 172, 174, 176, 177, 179, 191, 192, 207, 209, 212, 238, 247, 248, 252, 257], "larg": [6, 8, 52, 182, 186, 187, 190, 191, 203, 238, 240], "kde": 6, "format": [6, 20, 34, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 70, 76, 79, 80, 81, 83, 107, 110, 111, 112, 113, 114, 115, 141, 143, 162, 163, 167, 168, 170, 171, 172, 174, 175, 176, 179, 180, 194, 209, 232, 234, 237, 238, 243, 244, 245, 246, 247, 248], "enforc": [6, 179], "clang": [6, 247], "tool": [6, 26, 39, 76, 101, 102, 105, 160, 165, 181, 183, 186, 190, 191, 197, 199, 201, 203, 204, 206, 215, 236, 237, 239, 243, 245, 246, 248, 252, 256, 259, 260], "space": [6, 20, 22, 23, 26, 28, 29, 39, 40, 52, 96, 147, 160, 161, 170, 174, 182, 184, 186, 187, 188, 189, 205, 213, 246, 248, 255], "tab": [6, 213, 229, 244, 247], "keep": [6, 27, 52, 66, 68, 96, 104, 106, 215, 240], "less": [6, 13, 18, 24, 29, 96, 209, 229, 233, 238, 258], "than": [6, 8, 13, 18, 24, 27, 29, 52, 63, 83, 96, 167, 179, 187, 238, 244, 255, 258], "80": 6, "charact": [6, 20, 49, 63, 83, 169, 174], "wide": [6, 206, 209, 238], "each": [6, 14, 20, 25, 27, 28, 33, 38, 41, 49, 52, 62, 63, 64, 83, 96, 135, 143, 162, 170, 171, 174, 176, 177, 214, 240, 259, 260], "separ": [6, 143, 169, 174, 179, 205, 232], "g": [6, 20, 25, 29, 34, 49, 63, 75, 76, 83, 89, 90, 93, 101, 135, 139, 141, 143, 160, 161, 167, 168, 169, 170, 173, 174, 176, 177, 179, 182, 191, 193, 194, 201, 205, 214, 223, 229, 231, 235, 237, 238, 240, 243, 248], "nmbr": 6, "singl": [6, 18, 29, 52, 63, 65, 67, 71, 83, 85, 96, 117, 143, 174, 191, 192, 198, 204, 228, 247, 251], "fine": [6, 63, 83, 174], "counter": [6, 63, 83, 93], "temporari": [6, 170], "obviou": 6, "wait": [6, 65, 68, 93], "until": [6, 8, 65, 66, 207, 220, 255], "unus": [6, 16, 25, 38], "ones": 6, "incorrect": [6, 244, 247, 248], "f": [6, 25, 38, 71, 88, 108, 122, 135, 137, 139, 158, 160, 161, 170, 179, 218, 244], "lower": [6, 27, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 107, 110, 111, 112, 113, 114, 115, 143, 213], "letter": [6, 24, 192, 246], "word": 6, "acronym": 6, "cmlformat": [6, 49, 160, 163], "doubl": [6, 15, 18, 24, 25, 26, 29, 38, 39, 40, 43, 52, 90, 96, 108, 117, 158, 159, 160, 161, 191, 192, 201, 204, 223, 227, 228, 247, 258], "cntr": 6, "std": [6, 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": [6, 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], "rawxml": 6, "char": [6, 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], "list_delimit": 6, "center": [6, 29, 116, 119, 126, 133, 137, 160, 166, 186, 190, 191, 192, 198, 199, 211, 229, 238, 244, 248], "listdelimit": 6, "upper": [6, 138], "m_": 6, "blank": [6, 177, 213], "togeth": [6, 96, 127, 176], "after": [6, 29, 49, 52, 63, 64, 66, 69, 83, 90, 118, 169, 170, 177, 182, 186, 187, 188, 189, 191, 195, 197, 198, 201, 207, 209, 210, 215, 223, 225, 229, 233, 235, 243], "curli": 6, "blah": [6, 63, 83, 177], "explod": 6, "5": [6, 15, 40, 42, 63, 83, 96, 160, 161, 177, 186, 240, 247, 248, 249, 252, 259, 260], "pointer": [6, 8, 24, 28, 43, 45, 66, 79, 122, 125, 127, 130, 160, 161], "refer": [6, 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, 215, 219, 220, 245], "between": [6, 15, 23, 24, 27, 29, 42, 43, 44, 85, 86, 96, 167, 172, 173, 182, 183, 199, 209, 215, 220, 226, 229, 248, 255, 257, 260], "x": [6, 20, 22, 23, 28, 29, 124, 170, 173, 174, 183, 199, 207, 209, 213, 219, 221, 238, 240, 248, 258], "mystr": 6, "y": [6, 20, 23, 29, 119, 124, 170, 174, 199, 207, 209, 213, 219, 221, 240], "whoah": 6, "surround": [6, 233], "binari": [6, 240, 247], "oper": [6, 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, 183], "No": [6, 22, 27, 168, 179, 247], "memoryblock": 6, "malloc": 6, "data": [6, 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, 106, 107, 108, 110, 111, 112, 113, 114, 115, 118, 133, 135, 142, 143, 147, 158, 160, 161, 164, 165, 167, 168, 172, 173, 181, 196, 208, 211, 212, 232, 237, 238, 243, 255, 256, 258], "size": [6, 8, 19, 21, 27, 28, 44, 52, 85, 116, 118, 121, 135, 137, 143, 160, 161, 166, 182, 183, 199, 213, 243, 248, 255], "left": [6, 52, 63, 83, 106, 119, 138, 142, 143, 174, 201, 203, 204, 207, 213, 219, 220, 222, 223, 228, 240], "normal": [6, 8, 25, 28, 29, 38, 63, 76, 83, 85, 90, 116, 120, 121, 122, 125, 129, 135, 137, 160, 161, 165, 166, 174, 188, 203], "same": [6, 13, 18, 22, 27, 52, 62, 64, 128, 129, 168, 179, 198, 213, 218, 240, 249, 260], "foo": 6, "run": [6, 14, 28, 62, 65, 68, 69, 83, 84, 85, 104, 160, 161, 165, 168, 169, 170, 171, 173, 176, 203, 211, 216, 235, 238, 245, 247, 254], "implement": [6, 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, 246, 247], "myfun": 6, "cout": 6, "suppli": [6, 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], "endl": 6, "bar": [6, 209, 213, 225, 227, 234], "bodi": 6, "condit": [6, 22, 191], "also": [6, 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, 201, 203, 204, 206, 207, 208, 209, 210, 212, 213, 216, 218, 220, 221, 223, 226, 227, 228, 232, 238, 239, 240, 247, 257], "complex": [6, 127, 201, 223, 229, 238, 248], "42": 6, "var": [6, 171], "parent": [6, 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], "doe": [6, 8, 13, 15, 22, 29, 40, 52, 86, 93, 96, 105, 119, 135, 159, 168, 169, 170, 179, 187, 209, 218, 225, 237, 255], "wrap": [6, 42, 96, 143, 159, 160, 166], "isvalid": [6, 13, 16, 18, 25, 26, 38, 39, 63, 83, 86, 91, 92, 105, 124, 132, 160, 161, 164, 165, 166], "agooddai": 6, "ani": [6, 8, 13, 14, 18, 23, 27, 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, 203, 207, 210, 213, 222, 229, 236, 240, 248], "els": 6, "block": [6, 20, 63, 83, 169, 177], "element": [6, 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, 201, 207, 211, 218, 223, 229, 238, 244, 247, 252], "cover": [6, 169, 206, 231], "empti": [6, 8, 20, 25, 27, 29, 34, 40, 43, 44, 49, 50, 52, 76, 79, 80, 96, 118, 124, 134, 135, 160, 161, 169, 188, 243], "express": [6, 63, 83, 174, 179, 258], "intent": 6, "clearer": 6, "label": [6, 13, 20, 29, 63, 83, 96, 108, 139, 160, 161, 165, 169, 171, 174, 177, 179, 200, 215, 238, 243, 244, 246, 248], "column": [6, 22, 42, 68, 87, 99], "everi": [6, 27, 29, 179, 231], "must": [6, 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, 207, 216, 240], "indic": [6, 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, 213, 215, 222, 229, 245], "omiss": 6, "anoth": [6, 40, 52, 170, 184, 189, 199, 201, 204, 223, 228, 238, 260], "immedi": [6, 176], "myenum": 6, "drawlin": [6, 117, 160, 166], "vertex": [6, 27, 28, 85, 117, 128, 129, 134, 135, 160, 161, 166, 226], "drawdot": 6, "default": [6, 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, 199, 201, 203, 205, 213, 214, 220, 223, 234, 238, 248], "drawdefault": 6, "shorter": 6, "insert": [6, 8, 29, 63, 83, 160, 161, 169, 177, 181, 182, 186, 190, 191, 192, 193, 196, 211, 224, 225, 238, 243, 244, 246, 248, 249], "comma": [6, 168, 170], "broken": 6, "begin": [6, 8, 44, 85, 96, 106, 131, 142, 145, 160, 161, 166, 201, 204, 222, 223, 233, 235], "verylongexpress": 6, "anotherevenlongerexpress": 6, "justwhenyouthoughtitcouldntgetlong": 6, "vector3d": [6, 108], "posit": [6, 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, 207, 213, 225, 238, 253, 258, 260], "currentposit": 6, "offset": [6, 85, 135, 160, 165], "reimplement": [6, 65, 105], "put": [6, 238, 248], "discourag": 6, "prefix": [6, 13, 18, 63, 79, 83, 173, 176, 177, 240], "clear": [6, 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, 204, 211, 228, 243], "cpp": [6, 85], "extens": [6, 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, 199, 201, 211, 212, 215, 216, 220, 223, 232, 233, 238, 239, 243, 246, 247, 248], "As": [6, 7, 167, 169, 190, 199, 211, 219, 226, 229, 231, 240, 243, 246], "feel": [6, 239], "free": [6, 52, 105, 169, 174, 179, 201, 206, 223, 239, 240], "bad": 6, "local": [7, 63, 75, 83, 85, 169, 174, 176, 177, 239, 243, 246, 248], "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, 238, 239, 247], "autom": [7, 50, 176, 238, 246, 247], "task": [7, 218, 238], "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, 199, 201, 203, 204, 207, 209, 210, 212, 213, 215, 220, 221, 222, 223, 225, 226, 227, 228, 229, 232, 234, 235, 237, 238, 243, 247, 248], "time": [7, 52, 63, 83, 93, 96, 105, 118, 127, 162, 179, 182, 187, 191, 248, 251], "freez": [7, 29], "least": [7, 76, 96, 214, 226, 233, 238, 247], "week": 7, "advanc": [7, 63, 83, 174, 239, 240], "releas": [7, 52, 118, 135, 143, 160, 166, 176, 206, 236, 240, 241, 242], "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, 211, 216, 229, 243, 246, 248], "semant": 8, "effect": [8, 119, 179, 216, 249, 255], "share": [8, 13, 18, 27, 37, 176, 179, 180, 238, 240], "without": [8, 27, 50, 52, 66, 69, 162, 179, 203, 206, 209, 210, 236, 240, 244], "expos": 8, "access": [8, 19, 52, 65, 67, 68, 84, 104, 118, 135, 143, 170, 179, 194, 199, 210, 247, 251], "amount": [8, 186, 209], "non": [8, 9, 24, 29, 63, 83, 96, 127, 170, 172, 174, 179, 243, 244, 247, 248], "trigger": [8, 105, 172], "detach": [8, 135, 160, 161, 211, 246], "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, 201, 206, 211, 214, 223, 226, 236, 238, 240, 241, 242, 243, 248, 249, 250, 256, 257, 258, 259, 260], "perform": [8, 14, 16, 22, 43, 52, 64, 85, 96, 105, 135, 169, 171, 172, 179, 183, 189, 203, 209, 214, 238, 240, 242, 249, 260], "deep": [8, 233, 240], "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], "value_typ": [8, 45, 118, 135, 143, 160, 161], "compat": [8, 79, 179, 209], "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, 239], "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, 218], "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, 209, 249], "inputiter": [8, 45], "last": [8, 23, 45, 63, 69, 83, 93, 208, 244], "note": [8, 25, 29, 63, 83, 119, 129, 135, 143, 167, 170, 174, 176, 177, 184, 186, 187, 188, 191, 199, 203, 206, 240, 242, 249, 253, 254, 260], "detachwithcopi": [8, 160, 161], "explicitli": [8, 167], "implicitli": 8, "ensur": [8, 22, 29, 63, 67, 83, 86, 96, 124, 133, 174, 209, 240, 243, 248], "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], "constdata": [8, 160, 161], "max_siz": [8, 160, 161], "capac": [8, 160, 161], "reserv": [8, 14, 28, 160, 161, 179], "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, 238, 246, 247], "val": 8, "push_back": [8, 160, 161], "v": [8, 40, 42, 43, 44, 128, 129, 135, 177, 179, 194, 240, 248, 250, 258], "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], "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, 248], "delet": [8, 50, 52, 70, 96, 105, 125, 127, 134, 158, 169, 183, 201, 207, 213, 223, 244, 246, 248, 253], "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, 240, 248], "pop": [8, 171, 189, 195, 197, 198, 209, 210, 212, 213, 233], "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, 205, 210, 248], "figur": [9, 74, 215, 255], "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, 234, 240], "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], "type_info": [9, 10, 11], "clone": [9, 10, 11, 16, 25, 38, 160, 161], "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, 199, 236, 238], "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, 233, 249, 257], "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, 198, 200, 201, 204, 205, 207, 211, 212, 213, 214, 215, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 230, 231, 233, 235, 236, 238, 243, 244, 246, 247, 248, 252, 258, 260], "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, 213, 243], "Not": 13, "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, 186, 199, 210, 212, 213, 214, 225, 237, 238, 239, 252], "moleculetyp": [13, 18, 91, 92, 160, 161, 165], "compil": [13, 134, 135, 160, 166, 240], "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, 203, 213, 238, 247, 257], "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, 252, 257], "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, 207, 229, 243, 244, 248, 251], "setformalcharg": [13, 29, 96, 160, 161, 165], "sign": [13, 29, 96, 135, 240, 246], "charg": [13, 29, 63, 83, 96, 174, 175, 176, 205, 209, 218, 229, 233, 238, 244, 246, 247, 248, 249, 260], "formal": [13, 29, 96, 205, 229, 246, 248], "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, 116, 121, 128, 129, 132, 133, 137, 141, 143, 158, 160, 161, 165, 166, 174, 175, 177, 181, 186, 199, 205, 209, 211, 233, 238, 243, 244, 246, 247, 248], "setlay": [13, 29, 96, 160, 161, 165], "layer": [13, 29, 86, 96, 160, 161, 165, 244, 245, 246, 247, 248], "invalid": [13, 18, 29, 40, 49, 69, 86, 91, 92, 96, 132, 160, 166, 244], "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, 198, 215, 243], "increment": [13, 18], "self": [13, 18, 247], "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, 201, 213, 215, 220, 222, 223, 227, 243, 247, 248, 254, 255, 260], "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, 199, 201, 202, 203, 205, 207, 210, 211, 213, 215, 216, 218, 219, 221, 222, 223, 224, 225, 226, 229, 231, 233, 234, 235, 243, 244, 245, 246, 247, 248, 249], "setforcevector": [13, 29, 96, 160, 161, 165], "forc": [13, 29, 86, 96, 140, 162, 175, 176, 191, 200, 211, 215, 217, 218, 229, 235, 240, 248, 254, 256, 257, 258, 260], "forcevector": [13, 29, 96, 160, 161, 165], "setlabel": [13, 29, 96, 160, 161, 165], "outputtyp": 14, "interfac": [14, 15, 24, 40, 62, 63, 65, 76, 83, 84, 85, 93, 97, 101, 142, 162, 169, 171, 172, 174, 181, 203, 206, 209, 216, 220, 247, 248], "list": [14, 22, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 67, 68, 69, 76, 79, 80, 103, 105, 107, 110, 111, 112, 113, 114, 115, 125, 127, 168, 169, 170, 171, 172, 174, 176, 179, 209, 210, 229, 240, 243, 247, 257], "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], "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, 209, 253, 258], "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, 244], "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, 247], "been": [14, 29, 50, 52, 67, 69, 76, 96, 97, 133, 135, 172, 179, 186, 189, 198, 199, 201, 209, 210, 213, 218, 220, 223, 226, 233, 234, 235, 238, 240, 251, 257], "previous": [14, 209, 210, 213, 226], "cach": [14, 52, 63, 67, 83, 93, 176, 247, 248], "There": [14, 63, 82, 83, 174, 192, 193, 194, 213, 239, 240], "correspond": [14, 16, 25, 29, 62, 63, 83, 96, 174, 176, 177, 179, 183, 216, 220, 249], "reset": [14, 49, 52, 63, 83, 91, 92, 93, 97, 105, 119, 124, 158, 160, 161, 164, 165, 186, 211, 221, 225, 226, 227, 243, 244], "typer": 14, "state": [14, 49, 52, 62, 63, 66, 69, 83, 91, 92, 96, 97, 126, 159, 177, 179, 244], "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, 201, 203, 207, 223, 227, 231, 232, 243, 245, 246, 247, 248], "setup": [14, 62, 170, 211, 216, 246], "prior": [14, 62, 179], "enough": [14, 52], "room": 14, "determin": [14, 33, 41, 50, 52, 62, 63, 83, 118, 126, 176, 188, 189, 191, 209, 222, 226, 229, 232, 233, 248], "m_molecul": [14, 16, 96, 160, 161, 165], "popul": [14, 16, 22, 26, 52, 96], "spglib": [15, 40, 96, 184, 243], "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], "crystal": [15, 40, 42, 181, 185, 189, 199, 207, 209, 211, 238, 244, 248], "unit": [15, 20, 22, 24, 29, 40, 42, 63, 83, 96, 174, 177, 181, 182, 185, 188, 189, 191, 194, 205, 211, 213, 244, 248, 255], "cell": [15, 20, 22, 29, 40, 42, 96, 174, 181, 182, 185, 186, 189, 191, 194, 205, 211, 213, 244, 248, 255], "exist": [15, 23, 27, 29, 44, 52, 66, 68, 86, 96, 103, 127, 135, 169, 173, 174, 220, 236, 244], "algorithm": [15, 22, 85, 96, 187, 209, 214], "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, 238, 243, 248], "cartesian": [15, 20, 22, 25, 38, 40, 42, 96, 170, 174, 183, 184, 187, 188, 199, 211], "toler": [15, 29, 40, 96, 184, 187, 247], "reducetoprimit": [15, 160, 161], "reduc": [15, 22, 40, 96, 179, 181, 185], "primit": [15, 25, 38, 96, 97, 116, 120, 121, 122, 124, 125, 133, 136, 137, 160, 166, 181, 185], "unless": [15, 19, 179], "miss": [15, 236, 244, 247], "conventionalizecel": [15, 96, 160, 161, 165], "refin": [15, 218], "convention": [15, 96], "symmetr": [15, 96, 160, 161, 188, 238], "basi": [16, 25, 26, 29, 38, 39, 63, 83, 108, 109, 174, 179, 209, 248], "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, 207, 210, 218], "calcul": [16, 25, 26, 28, 29, 38, 39, 63, 64, 65, 69, 83, 85, 106, 119, 142, 164, 174, 182, 183, 184, 186, 189, 191, 211, 216, 218, 226, 229, 232, 233, 235, 238, 247, 249, 251, 260], "electrontyp": [16, 25, 26, 38, 160, 161], "electron": [16, 24, 25, 26, 29, 39, 209, 232, 233, 247], "pair": [16, 25, 26, 27, 28, 29, 35, 38, 63, 83, 86, 96, 117, 160, 161, 174, 176, 177, 209, 232, 238, 247], "alpha": [16, 25, 26, 42, 141, 143, 160, 161, 166, 170, 243, 247], "beta": [16, 25, 26, 42, 160, 161, 170, 236, 237], "cannot": [16, 22, 30, 31, 50, 52, 69, 157, 179, 238], "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, 239, 240, 243, 257], "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, 199, 203, 206, 211, 213, 215, 220, 229, 230, 232, 236, 238, 239, 247, 248, 251, 252, 257], "orbit": [16, 25, 26, 38, 39, 108, 160, 161, 162, 181, 199, 205, 211, 230, 238, 244, 256, 259], "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], "mo": [16, 23, 25, 26, 38, 160, 161, 248], "lumo": [16, 160, 161], "m_electron": [16, 160, 161], "total": [16, 29, 62, 229, 248], "close": [16, 49, 52, 65, 71, 160, 163, 179, 211, 215, 233, 234, 244, 246, 247, 255], "shell": [16, 25, 38, 108, 160, 163], "doubli": 16, "occupi": [16, 52], "hold": [16, 85, 108, 172, 193, 197, 203, 204, 220, 228], "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, 200, 201, 204, 205, 207, 209, 213, 214, 218, 220, 223, 224, 225, 226, 228, 229, 232, 245, 246, 247, 248, 254, 255, 256, 257, 258, 259, 260], "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, 207, 232, 243, 244, 245, 246, 248], "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, 208, 215, 218, 232, 234, 235, 247, 248], "necessarili": 16, "m_name": [16, 23, 160, 161], "usual": [16, 172, 240], "standard": [16, 63, 71, 83, 91, 92, 93, 96, 118, 135, 159, 167, 168, 169, 170, 172, 173, 174, 179, 199, 210, 244, 248], "m_theorynam": [16, 160, 161], "theori": [16, 63, 83, 174, 179, 200, 211, 248, 252], "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, 201, 208, 218, 223, 240, 260], "getotheratom": [18, 160, 161], "represent": [19, 22, 42, 63, 83, 135, 173, 174, 179, 199, 208], "rgb": [19, 63, 83, 141, 174], "three": [19, 24, 25, 38, 128, 129, 143, 199, 207, 226, 229], "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, 247], "rang": [19, 22, 63, 83, 125, 127, 129, 135, 141, 143, 168, 170, 174, 177, 209, 229, 238, 247, 257], "intens": [19, 29, 247], "red": [19, 141, 143, 160, 161, 166, 199, 219, 233, 238], "green": [19, 141, 143, 160, 161, 166, 199, 219], "memori": [19, 25, 52, 96, 135, 246], "3": [19, 28, 63, 83, 85, 128, 129, 135, 141, 143, 160, 161, 168, 170, 177, 183, 187, 191, 201, 211, 214, 215, 223, 240, 243, 249, 250, 257, 258, 259], "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, 244, 247], "directli": [19, 50, 68, 168, 179, 190, 192, 196, 232], "opengl": [19, 124, 133, 162, 240, 246, 247, 248], "conveni": [19, 29, 44, 49, 50, 52, 67, 68, 86, 162, 207, 212, 248], "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, 233], "emphasi": 19, "effici": [19, 212, 244], "layout": [19, 66, 88], "black": [19, 133, 201, 204, 223, 227, 228], "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, 240, 248], "align": [20, 22, 133, 141, 174, 181, 182, 183, 186, 191, 192, 211, 224, 248], "see": [20, 29, 52, 63, 65, 79, 83, 86, 96, 106, 135, 143, 162, 169, 173, 174, 184, 187, 188, 191, 192, 209, 232, 257], "setspecif": [20, 160, 161], "detail": [20, 22, 49, 52, 62, 63, 65, 66, 73, 83, 162, 168, 169, 170, 171, 173, 174, 209], "distanceunit": [20, 160, 161], "distanc": [20, 40, 42, 119, 139, 160, 161, 166, 182, 183, 209, 215, 226, 247, 248, 255], "angstrom": [20, 22, 42, 160, 161, 191, 207, 215], "bohr": [20, 160, 161, 191, 207], "setdistanceunit": [20, 160, 161], "spec": 20, "inform": [20, 25, 29, 40, 63, 83, 96, 105, 124, 135, 169, 174, 176, 179, 188, 198, 199, 204, 205, 207, 209, 211, 212, 215, 218, 220, 225, 228, 239, 246], "z": [20, 23, 29, 170, 174, 182, 186, 191, 192, 199, 207, 209, 213, 219, 221, 243], "6": [20, 22, 28, 63, 75, 83, 85, 124, 159, 160, 161, 168, 170, 172, 174, 191, 215, 240, 248, 252, 258], "carbon": [20, 24, 29, 75, 171, 172, 174, 176, 181, 186, 207, 222, 224, 227, 229, 251, 257, 258, 259], "l": [20, 120, 179, 240, 248], "c1": [20, 248], "gamess": [20, 108, 174, 209, 247, 248], "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, 216, 234, 236, 258], "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, 201, 207, 209, 213, 214, 222, 223, 227, 233, 234, 238, 240, 251, 257], "liter": [20, 63, 83, 174], "optim": [20, 29, 63, 83, 170, 174, 177, 181, 183, 191, 201, 211, 218, 223, 229, 238, 246, 247, 248, 249, 250, 252, 253, 254, 255, 256, 258, 259, 260], "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, 207, 240, 244], "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, 207, 208, 248, 251], "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, 244], "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, 209, 218, 229, 238], "crystallograph": [22, 184], "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, 177, 183, 186, 191, 209, 211, 217, 219, 220, 233, 237, 238, 244], "bitwis": [22, 50, 66, 141], "variou": [22, 25, 38, 63, 83, 169, 174, 198, 199, 209, 210, 212, 233, 235, 238, 239, 240, 246], "none": [22, 23, 25, 29, 40, 49, 50, 62, 79, 103, 127, 134, 135, 160, 161, 163, 164, 166, 211, 229, 246], "transformatom": [22, 96, 160, 161], "transform": [22, 40, 96, 119, 144, 179], "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, 203], "wrapatomstounitcel": [22, 160, 161], "adjust": [22, 42, 82, 96, 160, 165, 188, 198, 199, 201, 207, 209, 213, 215, 220, 221, 223, 224, 225, 234, 235, 243, 248, 252], "fraction": [22, 40, 42, 96, 188, 207], "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, 203, 214, 219, 222, 225, 227, 238, 243, 248, 251, 255], "axi": [22, 29, 119, 121, 133, 182, 183, 186, 191, 213, 219], "xy": [22, 38, 160, 161, 182, 186, 191], "plane": [22, 29, 119, 138, 182, 186, 191, 213, 218, 222], "trig": 22, "sinc": [22, 52, 168, 170, 172, 176, 177, 184, 187, 190, 194, 231, 238, 255], "fragil": 22, "neg": [22, 82, 238], "angl": [22, 42, 119, 201, 209, 213, 215, 223, 224, 226, 246, 247, 248, 259, 260], "found": [22, 29, 40, 44, 50, 63, 68, 79, 80, 81, 83, 85, 86, 125, 127, 162, 171, 174, 199, 204, 207, 208, 209, 212, 228, 231, 234, 239, 240, 243, 244, 245, 246, 247], "http": [22, 52, 85, 173, 176, 179, 191, 194, 195, 209, 240, 243, 244, 246, 247], "xtalopt": [22, 167], "openmolecul": 22, "net": [22, 199, 249], "misc": 22, "rotatetostdorient": 22, "pdf": 22, "setvolum": [22, 160, 161], "real": [22, 42, 43, 170, 248], "newvolum": [22, 96], "isotrop": 22, "scale": [22, 96, 119, 160, 166, 181, 185, 221, 227, 247], "volum": [22, 42, 96, 158, 160, 161, 181, 185, 187], "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, 245], "nigglireduc": [22, 160, 161], "niggli": [22, 96, 187], "reduct": [22, 96, 187], "produc": [22, 65, 123, 173, 179, 191], "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, 243], "stabl": [22, 28, 160, 161], "comput": [22, 119, 168, 203, 206, 209, 213, 220, 238, 239, 257], "acta": 22, "crystallographica": 22, "foundat": 22, "crystallographi": [22, 182, 189, 194], "2003": 22, "60": 22, "modifi": [22, 28, 29, 50, 65, 82, 86, 96, 105, 119, 158, 160, 165, 169, 171, 172, 179, 189, 203, 211, 231, 238, 239], "extend": [22, 162, 175, 239, 243, 251, 252], "isnigglireduc": [22, 160, 161], "alreadi": [22, 40, 67, 86, 96, 108, 173, 189, 201, 216, 223, 248], "gruber": 22, "cryst": 22, "1973": 22, "29": 22, "4": [22, 85, 106, 129, 141, 142, 160, 161, 167, 170, 180, 182, 187, 191, 214, 220, 238, 250, 252, 258], "433": 22, "440": [22, 243], "buildsupercel": [22, 96, 160, 161, 165], "supercel": [22, 96, 181, 182, 185, 187], "expand": [22, 66, 69, 188, 189, 213], "upon": [22, 96, 127, 179], "setcellmatrix": [22, 42, 160, 161], "matrix3": [22, 42, 96], "newcellcolmatrix": 22, "ignor": [22, 29, 63, 83, 96, 97, 105, 143, 160, 165, 174, 176, 211, 215, 240, 247], "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, 244, 247], "atompositions3d": [22, 29, 96, 160, 161, 165], "setfractionalcoordin": [22, 160, 161], "regularli": [23, 147], "grid": [23, 168], "relat": [23, 179, 206, 233, 239], "vdw": [23, 160, 161, 244], "solventaccess": 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\u201cvirtual\u201d Keyword": [[6, "inheritance-and-the-virtual-keyword"]], "Referencing Members": [[6, "referencing-members"]], "File Naming": [[6, "file-naming"]], "Breaking Rules": [[6, "breaking-rules"]], "Documenting Code": [[1, "documenting-code"]], "Class Descriptions": [[1, "class-descriptions"]], "Function Descriptions": [[1, "function-descriptions"]], "Class Avogadro::Core::AtomTyper": [[14, "class-avogadro-core-atomtyper"]], "Class Avogadro::Core::Elements": [[24, "class-avogadro-core-elements"]], "Class Avogadro::Core::BasisSet": [[16, "class-avogadro-core-basisset"]], "Class Avogadro::Core::ArraySet": [[9, "class-avogadro-core-arrayset"]], "Class Avogadro::Core::CrystalTools": [[22, "class-avogadro-core-crystaltools"]], "Class Avogadro::Core::AtomTemplate": [[13, "class-avogadro-core-atomtemplate"]], "Thanks": [[4, "thanks"], [206, "thanks"]], "Creators": [[4, "creators"]], "Contributors to Avogadro v2": [[4, "contributors-to-avogadro-v2"]], "Contributors to Avogadro v1": [[4, "contributors-to-avogadro-v1"]], "Avogadro Translators": [[4, "avogadro-translators"]], "Funding": [[4, "funding"]], "Other Projects": [[4, "other-projects"]], "Contributing Code": [[0, "contributing-code"], [0, null]], "Class Avogadro::Core::Atom": [[12, "class-avogadro-core-atom"]], "Coding Conventions (C++)": [[3, "coding-conventions-c"]], "C++ Features": [[3, "c-features"]], "Including Headers": [[3, "including-headers"]], "Export Macro Headers": [[3, "export-macro-headers"]], "Private Headers": [[3, "private-headers"]], "Qt Headers": [[3, "qt-headers"]], "Namespaces": [[3, "namespaces"]], "Casting": [[3, "casting"]], "Aesthetics": [[3, "aesthetics"]], "Class Avogadro::Core::Array": [[8, "class-avogadro-core-array"]], "Class Avogadro::Core::Color3f": [[19, "class-avogadro-core-color3f"]], "Class Avogadro::Core::AvoSpglib": [[15, "class-avogadro-core-avospglib"]], "Class Avogadro::Core::ArraySet::PlaceHolder": [[11, "class-avogadro-core-arrayset-placeholder"]], "Contribute": [[5, "contribute"]], "How to Help": [[5, "how-to-help"]], "Class Avogadro::Core::CoordinateBlockGenerator": [[20, "class-avogadro-core-coordinateblockgenerator"]], "Class Avogadro::Core::Cube": [[23, "class-avogadro-core-cube"]], "Class Avogadro::Core::BondTemplate": [[18, "class-avogadro-core-bondtemplate"]], "Translations": [[7, "translations"]], "Current Status": [[7, "current-status"]], "Credits": [[7, "credits"], [248, "credits"], [247, "credits"], [246, "credits"], [244, "credits"], [245, "credits"], [243, "credits"]], "Class Avogadro::Core::ArraySet::Holder": [[10, "class-avogadro-core-arrayset-holder"]], "Class Avogadro::Core::Bond": [[17, "class-avogadro-core-bond"]], "Class Avogadro::Core::CoordinateSet": [[21, "class-avogadro-core-coordinateset"]], "Organic Hybridization": [[259, "organic-hybridization"]], "Task": [[259, "task"], [255, "task"], [256, "task"], [250, "task"], [258, "task"], [254, "task"], [252, "task"], [260, "task"]], "Solution": [[259, "solution"], [253, "solution"], [255, "solution"], [256, "solution"], [258, "solution"], [260, "solution"], [249, "solution"]], "See also": [[259, "see-also"], [255, "see-also"], [256, "see-also"], [250, "see-also"], [258, "see-also"], [254, "see-also"], [252, "see-also"], [260, "see-also"]], "Further reading": [[259, "further-reading"], [258, "further-reading"], [252, "further-reading"], [249, "further-reading"]], "1,3-diaxial interactions": [[253, "diaxial-interactions"]], "Tasks": [[253, "tasks"], [249, "tasks"]], "Teach": [[257, "teach"]], "Publications": [[257, "publications"]], "Activities": [[257, "activities"]], "General Chemistry": [[257, "general-chemistry"]], "Organic Chemistry": [[257, "organic-chemistry"]], "Biochemistry:": [[257, "biochemistry"]], "Hydrogen Clusters": [[255, "hydrogen-clusters"]], "Issues": [[255, "issues"]], "Sources": [[255, "sources"], [256, "sources"], [260, "sources"]], "Educational Publications Using Avogadro": [[251, "educational-publications-using-avogadro"]], "Yes We Chem": [[251, "yes-we-chem"]], "Computational Chemistry": [[251, "computational-chemistry"]], "Spectra / Spectroscopy": [[251, "spectra-spectroscopy"]], "Chemical Reactions and Mechanisms": [[251, "chemical-reactions-and-mechanisms"]], "Materials / Nano": [[251, "materials-nano"]], "Cheminformatics": [[251, "cheminformatics"]], "3D Printing and VR": [[251, "d-printing-and-vr"]], "Remote Teaching": [[251, "remote-teaching"]], "Hydrogen Molecule": [[256, "hydrogen-molecule"]], "Alkene Isomers": [[250, "alkene-isomers"]], "Markovnikov\u2019s Rule": [[258, "markovnikovs-rule"]], "HCN dipole": [[254, "hcn-dipole"]], "Basic VSEPR": [[252, "basic-vsepr"]], "Water": [[260, "water"]], "Class Avogadro::Io::PoscarFormat": [[59, "class-avogadro-io-poscarformat"]], "Class Avogadro::Io::TrrFormat": [[60, "class-avogadro-io-trrformat"]], "Class Avogadro::Io::OutcarFormat": [[57, "class-avogadro-io-outcarformat"]], "Class Avogadro::Io::MMTFFormat": [[55, "class-avogadro-io-mmtfformat"]], "Class Avogadro::Io::GromacsFormat": [[51, "class-avogadro-io-gromacsformat"]], "Class Avogadro::QtGui::ElementDetail": [[73, "class-avogadro-qtgui-elementdetail"]], "Class Avogadro::MoleQueue::InputGeneratorDialog": [[64, "class-avogadro-molequeue-inputgeneratordialog"]], "Class Avogadro::MoleQueue::MoleQueueDialog": [[66, "class-avogadro-molequeue-molequeuedialog"]], "Class Avogadro::QtGui::BackgroundFileFormat": [[70, "class-avogadro-qtgui-backgroundfileformat"]], "Class Avogadro::MoleQueue::MoleQueueWidget": [[69, "class-avogadro-molequeue-molequeuewidget"]], "Class Avogadro::Io::LammpsDataFormat": [[53, "class-avogadro-io-lammpsdataformat"]], "Class Avogadro::MoleQueue::MoleQueueManager": [[67, "class-avogadro-molequeue-molequeuemanager"]], "Class Avogadro::MoleQueue::InputGenerator": [[63, "class-avogadro-molequeue-inputgenerator"]], "Script Entry Points": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md0"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md14"], [174, "script-entry-points"], [169, "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"], [174, "debugging"], [169, "debugging"]], "Class Avogadro::QtGui::ElementItem": [[74, "class-avogadro-qtgui-elementitem"]], "Class Avogadro::Io::XyzFormat": [[61, "class-avogadro-io-xyzformat"]], "Class Avogadro::Io::FileFormatManager": [[50, "class-avogadro-io-fileformatmanager"]], "Class Avogadro::MoleQueue::MoleQueueQueueListModel": [[68, "class-avogadro-molequeue-molequeuequeuelistmodel"]], "Class Avogadro::Io::PdbFormat": [[58, "class-avogadro-io-pdbformat"]], "Class Avogadro::MoleQueue::BatchJob": [[62, "class-avogadro-molequeue-batchjob"]], "Class Avogadro::Io::Hdf5DataFormat": [[52, "class-avogadro-io-hdf5dataformat"]], "Class Avogadro::MoleQueue::InputGeneratorWidget": [[65, "class-avogadro-molequeue-inputgeneratorwidget"]], "Class Avogadro::Io::LammpsTrajectoryFormat": [[54, "class-avogadro-io-lammpstrajectoryformat"]], "Class Avogadro::Io::MdlFormat": [[56, "class-avogadro-io-mdlformat"]], "Class Avogadro::QtGui::ContainerWidget": [[71, "class-avogadro-qtgui-containerwidget"]], "Class Avogadro::QtGui::CustomElementDialog": [[72, "class-avogadro-qtgui-customelementdialog"]], "Class Avogadro::QtGui::MoleculeModel": [[87, "class-avogadro-qtgui-moleculemodel"]], "Class Avogadro::QtGui::ElementTranslator": [[75, "class-avogadro-qtgui-elementtranslator"]], "Class Avogadro::QtGui::Molecule": [[86, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::FileBrowseWidget": [[78, "class-avogadro-qtgui-filebrowsewidget"]], "Class Avogadro::QtGui::PersistentAtom": [[91, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QtGui::ScenePluginFactory": [[98, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QtGui::MultiViewWidget": [[88, "class-avogadro-qtgui-multiviewwidget"]], "Class Avogadro::QtGui::RWMolecule": [[96, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::ScenePluginModel": [[99, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QtGui::PeriodicTableView": [[90, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::RWBond": [[95, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[81, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QtGui::InterfaceWidget": [[84, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::ExtensionPlugin": [[76, "class-avogadro-qtgui-extensionplugin"]], "Class Avogadro::QtGui::FileFormatDialog": [[79, "class-avogadro-qtgui-fileformatdialog"]], "Class Avogadro::QtGui::PythonScript": [[93, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::RWAtom": [[94, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::QtGui::PersistentBond": [[92, "class-avogadro-qtgui-persistentbond"]], "Class Avogadro::QtGui::MeshGenerator": [[85, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::InterfaceScript": [[83, "class-avogadro-qtgui-interfacescript"]], "Class Avogadro::QtGui::ExtensionPluginFactory": [[77, "class-avogadro-qtgui-extensionpluginfactory"]], "Class Avogadro::QtGui::ScenePlugin": [[97, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::QtGui::GenericHighlighter": [[80, "class-avogadro-qtgui-generichighlighter"]], "Class Avogadro::QtGui::HydrogenTools": [[82, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtGui::PeriodicTableScene": [[89, "class-avogadro-qtgui-periodictablescene"]], "Selection Tool": [[228, "selection-tool"]], "Interface Changes": [[237, "interface-changes"]], "Input Generators": [[237, "input-generators"], [174, "input-generators"]], "Version History": [[242, "version-history"], [242, null]], "Using QTAIM (Atoms in Molecules) Analysis": [[232, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[232, "start-with-a-wfn-file"]], "Major New Features": [[238, "major-new-features"]], "Speed and Stability": [[238, "speed-and-stability"]], "Rendering": [[238, "rendering"]], "New real-time shadows and depth effects": [[238, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose contact\u201d rendering": [[238, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[238, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon / ribbon styles for proteins": [[238, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[238, "layers"]], "Symmetry Properties": [[238, "symmetry-properties"]], "Template Tool": [[238, "template-tool"], [229, "template-tool"]], "Solvent Accessible and Solvent Excluded Surfaces": [[238, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible Electrostatics Models": [[238, "flexible-electrostatics-models"]], "New Analysis Tools": [[238, "new-analysis-tools"]], "Python Commands / Plugins": [[238, "python-commands-plugins"]], "Python Scripting and Jupyter Integration": [[238, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[238, "new-and-updated-interfaces-to-external-programs"]], "Viewing Vibrations": [[235, "viewing-vibrations"]], "Viewing Molecular Orbitals": [[234, "viewing-molecular-orbitals"]], "Configure": [[234, "configure"]], "What\u2019s New in Avogadro 2": [[236, "whats-new-in-avogadro-2"]], "Release Notes v1.98.0": [[248, "release-notes-v1-98-0"]], "\ud83c\udf1f Highlights (tldr)": [[248, "highlights-tldr"]], "\u2728 Features": [[248, "features"], [247, "features"], [246, "features"], [244, "features"], [245, "features"]], "\ud83d\udc1b Bug Fixes": [[248, "bug-fixes"], [247, "bug-fixes"], [246, "bug-fixes"], [244, "bug-fixes"], [245, "bug-fixes"], [243, "bug-fixes"]], "\ud83d\ude80 Performance Improvements": [[248, "performance-improvements"], [247, "performance-improvements"]], "\ud83e\uddf0 Maintenance": [[248, "maintenance"], [247, "maintenance"], [246, "maintenance"], [244, "maintenance"], [245, "maintenance"], [243, "maintenance"]], "\ud83d\udcda Translations": [[248, "translations"], [247, "translations"], [246, "translations"], [244, "translations"], [245, "translations"]], "Acid-Base Properties of Amino Acids": [[249, "acid-base-properties-of-amino-acids"]], "Release Notes v1.97.0": [[247, "release-notes-v1-97-0"]], "Highlights (tldr)": [[247, "highlights-tldr"]], "Release Notes v1.96.0": [[246, "release-notes-v1-96-0"]], "Changes": [[246, "changes"], [244, "changes"]], "\ud83d\ude80 Performance Fixes": [[246, "performance-fixes"]], "Building Source Code": [[240, "building-source-code"]], "Cloning Repositories": [[240, "cloning-repositories"]], "Updating": [[240, "updating"]], "Prerequisites": [[240, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[240, "debian-based-distribution-or-ubuntu"]], "Building": [[240, "building"]], "Finding Qt, Windows Generators": [[240, "finding-qt-windows-generators"]], "Normal Development": [[240, "normal-development"]], "Build Tree Layout": [[240, "build-tree-layout"]], "Running Executables": [[240, "running-executables"]], "Building Packages": [[240, "building-packages"]], "Release Notes v1.95.0": [[244, "release-notes-v1-95-0"]], "Release Notes v1.95.1": [[245, "release-notes-v1-95-1"]], "Measure Tool": [[226, "measure-tool"]], "Navigate Tool": [[227, "navigate-tool"]], "Install": [[241, "install"], [239, "install"]], "Naming a Molecule": [[231, "naming-a-molecule"]], "Manipulate Tool": [[225, "manipulate-tool"]], "Inserting Atoms with Specific Geometry": [[229, "inserting-atoms-with-specific-geometry"]], "Attaching Ligands": [[229, "attaching-ligands"]], "Attaching Functional Groups": [[229, "attaching-functional-groups"]], "Creating New Ligands": [[229, "creating-new-ligands"]], "Creating New Haptic Ligands": [[229, "creating-new-haptic-ligands"]], "Release Notes v1.94.0": [[243, "release-notes-v1-94-0"]], "Features": [[243, "features"], [239, "features"]], "\ud83d\udc0d Python Improvements": [[243, "python-improvements"]], "Resources": [[239, "resources"]], "Connecting with the Avogadro community": [[239, "connecting-with-the-avogadro-community"]], "Viewing Electrostatic Potential Maps": [[233, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[233, "changing-surface-settings"]], "Tutorials": [[230, "tutorials"], [230, null]], "Introduction to Molecular Mechanics": [[218, "introduction-to-molecular-mechanics"]], "UFF": [[218, "uff"]], "MMFF94(s)": [[218, "mmff94-s"]], "GAFF": [[218, "gaff"]], "Select Menu": [[212, "select-menu"]], "Select All": [[212, "select-all"], [208, "select-all"]], "Select None": [[212, "select-none"], [208, "select-none"]], "Invert Selection": [[212, "invert-selection"]], "Select SMARTS\u2026": [[212, "select-smarts"]], "Select by Element\u2026": [[212, "select-by-element"]], "Select by Residue\u2026": [[212, "select-by-residue"]], "Select Solvent": [[212, "select-solvent"]], "Add Name Selection\u2026": [[212, "add-name-selection"]], "Getting Started": [[202, "getting-started"]], "Display Types": [[200, "display-types"], [200, null]], "Extension Menu": [[209, "extension-menu"]], "Animation": [[209, "animation"]], "Optimize Geometry": [[209, "optimize-geometry"]], "Molecular Mechanics": [[209, "molecular-mechanics"]], "Setup Force Field\u2026": [[209, "setup-force-field"]], "Calculate Energy": [[209, "calculate-energy"]], "Conformer Search": [[209, "conformer-search"]], "Constraints": [[209, "constraints"], [215, "constraints"]], "Ignore Selection": [[209, "ignore-selection"]], "Fix Selected Atoms": [[209, "fix-selected-atoms"]], "Avogadro Extensions\u2013Plugins": [[209, "avogadro-extensionsplugins"]], "General \u201cHow To\u201d for Plugins": [[209, "general-how-to-for-plugins"]], "Running Gaussian": [[209, "running-gaussian"]], "Molecular Orbitals": [[209, "molecular-orbitals"]], "QTAIM (Quantum Theory of Atoms in Molecules)": [[209, "qtaim-quantum-theory-of-atoms-in-molecules"], [199, "qtaim-quantum-theory-of-atoms-in-molecules"]], "Spectra\u2026": [[209, "spectra"]], "Create Surfaces\u2026": [[209, "create-surfaces"]], "File Menu": [[210, "file-menu"]], "New": [[210, "new"]], "Open": [[210, "open"]], "Open Recent": [[210, "open-recent"]], "Close": [[210, "close"]], "Save": [[210, "save"]], "Save As\u2026": [[210, "save-as"]], "Revert to Saved": [[210, "revert-to-saved"]], "Import": [[210, "import"]], "Export": [[210, "export"]], "Optimizing Geometry": [[217, "optimizing-geometry"]], "Optimization": [[217, null]], "Introduction": [[203, "introduction"]], "Opening a File": [[203, "opening-a-file"]], "Importing by Name": [[203, "importing-by-name"]], "Navigation": [[203, "navigation"]], "Geometry Constraints": [[215, "geometry-constraints"]], "Example": [[215, "example"]], "Optimizations": [[215, "optimizations"]], "Example cont.": [[215, "example-cont"]], "Edit Menu": [[208, "edit-menu"]], "Undo": [[208, "undo"]], "Redo": [[208, "redo"]], "Cut": [[208, "cut"]], "Copy": [[208, "copy"]], "Copy As": [[208, "copy-as"]], "Paste": [[208, "paste"]], "Clear": [[208, "clear"]], "Drawing Molecules": [[201, "drawing-molecules"]], "Creating Carbon Dioxide": [[201, "creating-carbon-dioxide"], [223, "creating-carbon-dioxide"]], "View Menu": [[213, "view-menu"]], "New View": [[213, "new-view"]], "Duplicate View": [[213, "duplicate-view"]], "Detach View": [[213, "detach-view"]], "Close View": [[213, "close-view"]], "Center": [[213, "center"]], "Align View to Axes": [[213, "align-view-to-axes"]], "Full Screen": [[213, "full-screen"]], "Reset Display Types": [[213, "reset-display-types"]], "Set Background Color\u2026": [[213, "set-background-color"]], "Projection": [[213, "projection"]], "Display Axes": [[213, "display-axes"]], "Debug Information": [[213, "debug-information"]], "Use Quick Render": [[213, "use-quick-render"]], "All Molecules in File\u2026": [[213, "all-molecules-in-file"]], "Crystal View Options\u2026": [[213, "crystal-view-options"]], "Properties": [[213, "properties"]], "Draw Tool": [[223, "draw-tool"]], "Auto-Rotate Tool": [[221, "auto-rotate-tool"]], "Build Menu": [[207, "build-menu"]], "Cartesian Editor\u2026": [[207, "cartesian-editor"]], "1. Sort by\u2026": [[207, "sort-by"]], "2. Unit of Measure": [[207, "unit-of-measure"]], "3. Editing & Modifying Data": [[207, "editing-modifying-data"]], "Change H to Methyl": [[207, "change-h-to-methyl"]], "Add Hydrogens": [[207, "add-hydrogens"]], "Add Hydrogens for pH\u2026": [[207, "add-hydrogens-for-ph"]], "Remove Hydrogens": [[207, "remove-hydrogens"]], "Insert": [[207, "insert"]], "Invert Chirality": [[207, "invert-chirality"]], "Super Cell Builder\u2026": [[207, "super-cell-builder"]], "Nanotube Builder\u2026": [[207, "nanotube-builder"]], "User Guide": [[206, "user-guide"]], "Avogadro 2": [[206, "avogadro-2"]], "Saving Files": [[205, "saving-files"]], "Exporting to Other Formats": [[205, "exporting-to-other-formats"]], "Tools": [[224, "tools"], [224, null]], "Bond-Centric Manipulate Tool": [[222, "bond-centric-manipulate-tool"]], "Starting with the basics:": [[222, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[222, "adjusting-bonds-and-torsion-angles"]], "Finding Conformers of Molecules": [[214, "finding-conformers-of-molecules"]], "Start with your molecule of interest": [[214, "start-with-your-molecule-of-interest"]], "Optimize the geometry": [[214, "optimize-the-geometry"]], "Change the force field options": [[214, "change-the-force-field-options"]], "Set the conformer search options": [[214, "set-the-conformer-search-options"]], "Pick a search method and start the search": [[214, "pick-a-search-method-and-start-the-search"]], "Align Tool": [[219, "align-tool"]], "Menus": [[211, "menus"], [211, null]], "Auto-Optimize Tool": [[220, "auto-optimize-tool"]], "Force Fields & Algorithms": [[220, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[220, "fixing-ignoring-selections"]], "Enabling additional force fields": [[216, "enabling-additional-force-fields"]], "Creating an avogadro conda environment": [[216, "creating-an-avogadro-conda-environment"]], "Setting the Python path": [[216, "setting-the-python-path"]], "Making Selections": [[204, "making-selections"]], "Class Avogadro::Core::Graph": [[27, "class-avogadro-core-graph"]], "Class Avogadro::Core::MoleculeSerializer": [[31, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Core::SymbolAtomTyper": [[41, "class-avogadro-core-symbolatomtyper"]], "Class Avogadro::Core::GaussianSet": [[25, "class-avogadro-core-gaussianset"]], "Class Avogadro::Io::CjsonFormat": [[46, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Core::RingPerceiver": [[36, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::SpaceGroups": [[40, "class-avogadro-core-spacegroups"]], "Class Avogadro::Io::DcdFormat": [[48, "class-avogadro-io-dcdformat"]], "Class Avogadro::Core::VariantMap": [[44, "class-avogadro-core-variantmap"]], "Class Avogadro::Io::CmlFormat": [[47, "class-avogadro-io-cmlformat"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[45, "class-avogadro-core-internal-arrayrefcontainer"]], "Class Avogadro::Core::Mesh": [[28, "class-avogadro-core-mesh"]], "Class Avogadro::Core::SlaterSetTools": [[39, "class-avogadro-core-slatersettools"]], "Class Avogadro::Io::FileFormat": [[49, "class-avogadro-io-fileformat"]], "Class Avogadro::Core::ResidueData": [[35, "class-avogadro-core-residuedata"]], "Class Avogadro::Core::SlaterSet": [[38, "class-avogadro-core-slaterset"]], "Class Avogadro::Core::Residue": [[34, "class-avogadro-core-residue"]], "Class Avogadro::Core::NameAtomTyper": [[33, "class-avogadro-core-nameatomtyper"]], "Class Avogadro::Core::MoleculeDeserializer": [[30, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Core::Mutex": [[32, "class-avogadro-core-mutex"]], "Class Avogadro::Core::SharedMutex": [[37, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Core::Variant": [[43, "class-avogadro-core-variant"]], "Class Avogadro::Core::GaussianSetTools": [[26, "class-avogadro-core-gaussiansettools"]], "Class Avogadro::Core::UnitCell": [[42, "class-avogadro-core-unitcell"]], "Class Avogadro::Core::Molecule": [[29, "class-avogadro-core-molecule"]], "Reducing Crystals to a Primitive Unit Cell": [[187, "reducing-crystals-to-a-primitive-unit-cell"]], "VTK Classes": [[178, "vtk-classes"]], "Coloring Part of a Molecules": [[198, "coloring-part-of-a-molecules"]], "Hemoglobin": [[198, "hemoglobin"]], "Select by Residue": [[198, "select-by-residue"]], "Select by Element": [[198, "select-by-element"]], "Building Molecules": [[196, "building-molecules"], [196, null]], "Building Carbon Nanotubes": [[191, "building-carbon-nanotubes"]], "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"]], "Perceiving Crystall Symmetry": [[184, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[184, "open-a-crystal-file"]], "Avogadro: Molecular Editor and Visualization": [[180, "avogadro-molecular-editor-and-visualization"]], "Importing Molecules by Name": [[195, "importing-molecules-by-name"]], "Scaling Crystal Cell Volume": [[188, "scaling-crystal-cell-volume"]], "Building DNA or RNA": [[192, "building-dna-or-rna"]], "Making a Crystal Surface Slab": [[182, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[182, "import-the-appropriate-crystal-structure"]], "Table of contents": [[181, "table-of-contents"]], "Building a Polymer Unit Cell": [[183, "building-a-polymer-unit-cell"]], "Script Plugins": [[175, "script-plugins"], [162, "script-plugins"]], "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"]], "Insert Molecular Fragments": [[197, "insert-molecular-fragments"]], "Building a Peptide": [[190, "building-a-peptide"]], "Building with SMILES": [[193, "building-with-smiles"]], "Building Materials": [[185, "building-materials"], [185, null]], "Different Display Styles": [[199, "different-display-styles"]], "Locating Display Types": [[199, "locating-display-types"]], "Axes": [[199, "axes"]], "Ball and Stick": [[199, "ball-and-stick"]], "Cartoon": [[199, "cartoon"]], "Dipole": [[199, "dipole"]], "Force": [[199, "force"]], "Hydrogen Bond": [[199, "hydrogen-bond"]], "Label": [[199, "label"]], "Polygon": [[199, "polygon"]], "Ribbon": [[199, "ribbon"]], "Ring": [[199, "ring"]], "Stick": [[199, "stick"]], "Surfaces": [[199, "surfaces"]], "Van der Waals Spheres": [[199, "van-der-waals-spheres"]], "Wireframe": [[199, "wireframe"]], "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"]], "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"]], "Building a Supercell": [[189, "building-a-supercell"]], "Creating a Surface": [[189, "creating-a-surface"]], "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"]], "Class Avogadro::QtGui::ViewFactory": [[103, "class-avogadro-qtgui-viewfactory"]], "Class Avogadro::QuantumIO::GaussianFchk": [[111, "class-avogadro-quantumio-gaussianfchk"]], "Class Avogadro::Rendering::Camera": [[119, "class-avogadro-rendering-camera"]], "Class Avogadro::Rendering::GLRenderVisitor": [[123, "class-avogadro-rendering-glrendervisitor"]], "Class Avogadro::Rendering::Cylinder": [[120, "class-avogadro-rendering-cylinder"]], "Class Avogadro::QuantumIO::GUKBasisSet": [[108, "class-avogadro-quantumio-gukbasisset"]], "Class Avogadro::Rendering::CylinderGeometry": [[121, "class-avogadro-rendering-cylindergeometry"]], "Class Avogadro::QtGui::ToolPluginFactory": [[102, "class-avogadro-qtgui-toolpluginfactory"]], "Class Avogadro::Rendering::Drawable": [[122, "class-avogadro-rendering-drawable"]], "Class Avogadro::Rendering::BufferObject": [[118, "class-avogadro-rendering-bufferobject"]], "Class Avogadro::QuantumIO::NWChemJson": [[114, "class-avogadro-quantumio-nwchemjson"]], "Class Avogadro::QuantumIO::GAMESSUSOutput": [[107, "class-avogadro-quantumio-gamessusoutput"]], "Class Avogadro::Rendering::ArrowGeometry": [[117, "class-avogadro-rendering-arrowgeometry"]], "Class Avogadro::QuantumIO::GamessukOut": [[109, "class-avogadro-quantumio-gamessukout"]], "Class Avogadro::QuantumIO::NWChemLog": [[115, "class-avogadro-quantumio-nwchemlog"]], "Class Avogadro::QuantumIO::MopacAux": [[113, "class-avogadro-quantumio-mopacaux"]], "Class Avogadro::Rendering::GLRenderer": [[124, "class-avogadro-rendering-glrenderer"]], "Class Avogadro::QuantumIO::GaussianCube": [[110, "class-avogadro-quantumio-gaussiancube"]], "Class Avogadro::QuantumIO::MoldenFile": [[112, "class-avogadro-quantumio-moldenfile"]], "Class Avogadro::QtOpenGL::QtTextRenderStrategy": [[106, "class-avogadro-qtopengl-qttextrenderstrategy"]], "Class Avogadro::QtOpenGL::GLWidget": [[105, "class-avogadro-qtopengl-glwidget"]], "Class Avogadro::QtGui::ScriptLoader": [[100, "class-avogadro-qtgui-scriptloader"]], "Class Avogadro::QtGui::ToolPlugin": [[101, "class-avogadro-qtgui-toolplugin"]], "Class Avogadro::QtOpenGL::ActiveObjects": [[104, "class-avogadro-qtopengl-activeobjects"]], "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry": [[116, "class-avogadro-rendering-ambientocclusionspheregeometry"]], "Class Avogadro::TypeTraits< unsigned char >": [[154, "class-avogadro-typetraits-unsigned-char"]], "QtGui Classes": [[165, "qtgui-classes"]], "Class Avogadro::TypeTraits< unsigned short >": [[156, "class-avogadro-typetraits-unsigned-short"]], "Core Classes": [[161, "core-classes"]], "Class Avogadro::VTK::VtkPlot": [[157, "class-avogadro-vtk-vtkplot"]], "Develop": [[162, "develop"]], "External Scripting": [[162, "external-scripting"]], "Libraries": [[162, "libraries"]], "Main Classes": [[162, "main-classes"]], "Rendering Classes": [[166, "rendering-classes"]], "Class Avogadro::VTK::vtkGLWidget": [[158, "class-avogadro-vtk-vtkglwidget"]], "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"]], "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"]], "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"]], "Class Avogadro::TypeTraits< unsigned int >": [[155, "class-avogadro-typetraits-unsigned-int"]], "Class Avogadro::TypeTraits< double >": [[150, "class-avogadro-typetraits-double"]], "Class List": [[160, "class-list"]], "IO Classes": [[163, "io-classes"]], "Class Avogadro::TypeTraits< short >": [[153, "class-avogadro-typetraits-short"]], "Class Avogadro::TypeTraits< int >": [[152, "class-avogadro-typetraits-int"]], "Avogadro Remote Procedure Call (RPC)": [[167, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[167, "rpc-protocol"]], "Methods": [[167, "methods"]], "Class vtkAvogadroActor": [[159, "class-vtkavogadroactor"]], "Class Avogadro::TypeTraits< float >": [[151, "class-avogadro-typetraits-float"]], "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"]], "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"]], "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"]], "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"]], "MoleQueue Classes": [[164, "molequeue-classes"]], "Class Avogadro::Rendering::GroupNode": [[127, "class-avogadro-rendering-groupnode"]], "Class Avogadro::Rendering::SphereGeometry": [[137, "class-avogadro-rendering-spheregeometry"]], "Class Avogadro::Rendering::GeometryNode": [[125, "class-avogadro-rendering-geometrynode"]], "Class Avogadro::Rendering::LineStripGeometry": [[128, "class-avogadro-rendering-linestripgeometry"]], "Class Avogadro::Rendering::TextRenderStrategy": [[142, "class-avogadro-rendering-textrenderstrategy"]], "Class Avogadro::Rendering::Shader": [[134, "class-avogadro-rendering-shader"]], "Class Avogadro::Rendering::VolumeGeometry": [[147, "class-avogadro-rendering-volumegeometry"]], "Class Avogadro::TypeTraits< char >": [[149, "class-avogadro-typetraits-char"]], "Class Avogadro::Rendering::TextLabel2D": [[138, "class-avogadro-rendering-textlabel2d"]], "Class Avogadro::Rendering::POVRayVisitor": [[131, "class-avogadro-rendering-povrayvisitor"]], "Class Avogadro::Rendering::TextProperties": [[141, "class-avogadro-rendering-textproperties"]], "Class Avogadro::Rendering::TextLabelBase": [[140, "class-avogadro-rendering-textlabelbase"]], "Class Avogadro::Rendering::TextLabel3D": [[139, "class-avogadro-rendering-textlabel3d"]], "Class Avogadro::Rendering::Scene": [[133, "class-avogadro-rendering-scene"]], "Class Avogadro::Rendering::ShaderProgram": [[135, "class-avogadro-rendering-shaderprogram"]], "Class Avogadro::Rendering::MeshGeometry": [[129, "class-avogadro-rendering-meshgeometry"]], "Class Avogadro::Rendering::GeometryVisitor": [[126, "class-avogadro-rendering-geometryvisitor"]], "Class Avogadro::Rendering::Primitive": [[132, "class-avogadro-rendering-primitive"]], "Class Avogadro::Rendering::Node": [[130, "class-avogadro-rendering-node"]], "Class Avogadro::Rendering::Texture2D": [[143, "class-avogadro-rendering-texture2d"]], "Class Avogadro::Rendering::VRMLVisitor": [[145, "class-avogadro-rendering-vrmlvisitor"]], "Class Avogadro::Rendering::TransformNode": [[144, "class-avogadro-rendering-transformnode"]], "Class Avogadro::Rendering::Sphere": [[136, "class-avogadro-rendering-sphere"]], "Class Avogadro::Rendering::Visitor": [[146, "class-avogadro-rendering-visitor"]], "Class Avogadro::TypeTraits": [[148, "class-avogadro-typetraits"]]}, "indexentries": {"avogadro::core::array (c++ class)": [[8, "_CPPv4I0EN8Avogadro4Core5ArrayE"]], "avogadro::core::array::array (c++ function)": [[8, 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"docs/building-molecules/importing-molecules-by-name.md", "docs/building-molecules/index.md", "docs/building-molecules/insert-fragments.md", "docs/display-types/coloring-part-of-a-molecule.md", "docs/display-types/display-types.md", "docs/display-types/index.md", "docs/getting-started/drawing-molecules.md", "docs/getting-started/index.md", "docs/getting-started/introduction.md", "docs/getting-started/making-selections.md", "docs/getting-started/saving-files.md", "docs/index.md", "docs/menus/build-menu.md", "docs/menus/edit-menu.md", "docs/menus/extensions-menu.md", "docs/menus/file-menu.md", "docs/menus/index.md", "docs/menus/select-menu.md", "docs/menus/view-menu.md", "docs/optimizing-geometry/conformers.md", "docs/optimizing-geometry/constraints.md", "docs/optimizing-geometry/enabling-ff.md", "docs/optimizing-geometry/index.md", "docs/optimizing-geometry/molecular-mechanics.md", "docs/tools/align-tool.md", "docs/tools/auto-optimize-tool.md", "docs/tools/auto-rotate-tool.md", "docs/tools/bond-centric-manipulate-tool.md", "docs/tools/draw-tool.md", "docs/tools/index.md", "docs/tools/manipulate-tool.md", "docs/tools/measure-tool.md", "docs/tools/navigate-tool.md", "docs/tools/selection-tool.md", "docs/tools/template-tool.md", "docs/tutorials/index.md", "docs/tutorials/naming-a-molecule.md", "docs/tutorials/using-qtaim-and-wfn.md", "docs/tutorials/viewing-electrostatic-potential.md", "docs/tutorials/viewing-molecular-orbitals.md", "docs/tutorials/viewing-vibrations.md", "docs/whats-new-in-avogadro-2/index.md", "docs/whats-new-in-avogadro-2/interface-changes.md", "docs/whats-new-in-avogadro-2/major-new-features.md", "index.md", "install/build.md", "install/index.md", "install/versions/index.md", "install/versions/v194.md", "install/versions/v195.md", "install/versions/v1951.md", "install/versions/v196.md", "install/versions/v197.md", "install/versions/v198.md", "teach/acid_base.md", "teach/alkene_isomers.md", "teach/articles.md", "teach/basic_vsepr.md", "teach/diaxial_interactions.md", "teach/hcn_dipole.md", "teach/hydrogen_clusters.md", "teach/hydrogen_molecule.md", "teach/index.md", "teach/markovnikovs_rule.md", "teach/organic_hybridization.md", "teach/water.md"], "titles": ["Contributing Code", "Documenting Code", "<no title>", "Coding Conventions (C++)", "Thanks", "Contribute", "Coding Style (C++)", "Translations", "Class Avogadro::Core::Array", "Class Avogadro::Core::ArraySet", "Class Avogadro::Core::ArraySet::Holder", "Class Avogadro::Core::ArraySet::PlaceHolder", "Class Avogadro::Core::Atom", "Class Avogadro::Core::AtomTemplate", "Class Avogadro::Core::AtomTyper", "Class Avogadro::Core::AvoSpglib", "Class Avogadro::Core::BasisSet", "Class Avogadro::Core::Bond", "Class Avogadro::Core::BondTemplate", "Class Avogadro::Core::Color3f", "Class Avogadro::Core::CoordinateBlockGenerator", "Class Avogadro::Core::CoordinateSet", "Class Avogadro::Core::CrystalTools", "Class Avogadro::Core::Cube", "Class Avogadro::Core::Elements", "Class Avogadro::Core::GaussianSet", "Class Avogadro::Core::GaussianSetTools", "Class Avogadro::Core::Graph", "Class Avogadro::Core::Mesh", "Class Avogadro::Core::Molecule", "Class Avogadro::Core::MoleculeDeserializer", "Class Avogadro::Core::MoleculeSerializer", "Class Avogadro::Core::Mutex", "Class Avogadro::Core::NameAtomTyper", "Class Avogadro::Core::Residue", "Class Avogadro::Core::ResidueData", "Class Avogadro::Core::RingPerceiver", "Class Avogadro::Core::SharedMutex", "Class Avogadro::Core::SlaterSet", "Class Avogadro::Core::SlaterSetTools", "Class Avogadro::Core::SpaceGroups", "Class Avogadro::Core::SymbolAtomTyper", "Class Avogadro::Core::UnitCell", "Class Avogadro::Core::Variant", "Class Avogadro::Core::VariantMap", "Class Avogadro::Core::internal::ArrayRefContainer", "Class Avogadro::Io::CjsonFormat", "Class Avogadro::Io::CmlFormat", "Class Avogadro::Io::DcdFormat", "Class Avogadro::Io::FileFormat", "Class Avogadro::Io::FileFormatManager", "Class Avogadro::Io::GromacsFormat", "Class Avogadro::Io::Hdf5DataFormat", "Class Avogadro::Io::LammpsDataFormat", "Class Avogadro::Io::LammpsTrajectoryFormat", "Class Avogadro::Io::MMTFFormat", "Class Avogadro::Io::MdlFormat", "Class Avogadro::Io::OutcarFormat", "Class Avogadro::Io::PdbFormat", "Class Avogadro::Io::PoscarFormat", "Class Avogadro::Io::TrrFormat", "Class Avogadro::Io::XyzFormat", "Class Avogadro::MoleQueue::BatchJob", "Class Avogadro::MoleQueue::InputGenerator", "Class Avogadro::MoleQueue::InputGeneratorDialog", "Class Avogadro::MoleQueue::InputGeneratorWidget", "Class Avogadro::MoleQueue::MoleQueueDialog", "Class Avogadro::MoleQueue::MoleQueueManager", "Class Avogadro::MoleQueue::MoleQueueQueueListModel", "Class Avogadro::MoleQueue::MoleQueueWidget", "Class Avogadro::QtGui::BackgroundFileFormat", "Class Avogadro::QtGui::ContainerWidget", "Class Avogadro::QtGui::CustomElementDialog", "Class Avogadro::QtGui::ElementDetail", "Class Avogadro::QtGui::ElementItem", "Class Avogadro::QtGui::ElementTranslator", "Class Avogadro::QtGui::ExtensionPlugin", "Class Avogadro::QtGui::ExtensionPluginFactory", "Class Avogadro::QtGui::FileBrowseWidget", "Class Avogadro::QtGui::FileFormatDialog", "Class Avogadro::QtGui::GenericHighlighter", "Class Avogadro::QtGui::GenericHighlighter::Rule", "Class Avogadro::QtGui::HydrogenTools", "Class Avogadro::QtGui::InterfaceScript", "Class Avogadro::QtGui::InterfaceWidget", "Class Avogadro::QtGui::MeshGenerator", "Class Avogadro::QtGui::Molecule", "Class Avogadro::QtGui::MoleculeModel", "Class Avogadro::QtGui::MultiViewWidget", "Class Avogadro::QtGui::PeriodicTableScene", "Class Avogadro::QtGui::PeriodicTableView", "Class Avogadro::QtGui::PersistentAtom", "Class Avogadro::QtGui::PersistentBond", "Class Avogadro::QtGui::PythonScript", "Class Avogadro::QtGui::RWAtom", "Class Avogadro::QtGui::RWBond", "Class Avogadro::QtGui::RWMolecule", "Class Avogadro::QtGui::ScenePlugin", "Class Avogadro::QtGui::ScenePluginFactory", "Class Avogadro::QtGui::ScenePluginModel", "Class Avogadro::QtGui::ScriptLoader", "Class Avogadro::QtGui::ToolPlugin", "Class Avogadro::QtGui::ToolPluginFactory", "Class Avogadro::QtGui::ViewFactory", "Class Avogadro::QtOpenGL::ActiveObjects", "Class Avogadro::QtOpenGL::GLWidget", "Class Avogadro::QtOpenGL::QtTextRenderStrategy", "Class Avogadro::QuantumIO::GAMESSUSOutput", "Class Avogadro::QuantumIO::GUKBasisSet", "Class Avogadro::QuantumIO::GamessukOut", "Class Avogadro::QuantumIO::GaussianCube", "Class Avogadro::QuantumIO::GaussianFchk", "Class Avogadro::QuantumIO::MoldenFile", "Class Avogadro::QuantumIO::MopacAux", "Class Avogadro::QuantumIO::NWChemJson", "Class Avogadro::QuantumIO::NWChemLog", "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry", "Class Avogadro::Rendering::ArrowGeometry", "Class Avogadro::Rendering::BufferObject", "Class Avogadro::Rendering::Camera", "Class Avogadro::Rendering::Cylinder", "Class Avogadro::Rendering::CylinderGeometry", "Class Avogadro::Rendering::Drawable", "Class Avogadro::Rendering::GLRenderVisitor", "Class Avogadro::Rendering::GLRenderer", "Class Avogadro::Rendering::GeometryNode", "Class Avogadro::Rendering::GeometryVisitor", "Class Avogadro::Rendering::GroupNode", "Class Avogadro::Rendering::LineStripGeometry", "Class Avogadro::Rendering::MeshGeometry", "Class Avogadro::Rendering::Node", "Class Avogadro::Rendering::POVRayVisitor", "Class Avogadro::Rendering::Primitive", "Class Avogadro::Rendering::Scene", "Class Avogadro::Rendering::Shader", "Class Avogadro::Rendering::ShaderProgram", "Class Avogadro::Rendering::Sphere", "Class Avogadro::Rendering::SphereGeometry", "Class Avogadro::Rendering::TextLabel2D", "Class Avogadro::Rendering::TextLabel3D", "Class Avogadro::Rendering::TextLabelBase", "Class Avogadro::Rendering::TextProperties", "Class Avogadro::Rendering::TextRenderStrategy", "Class Avogadro::Rendering::Texture2D", "Class Avogadro::Rendering::TransformNode", "Class Avogadro::Rendering::VRMLVisitor", "Class Avogadro::Rendering::Visitor", "Class Avogadro::Rendering::VolumeGeometry", "Class Avogadro::TypeTraits", "Class Avogadro::TypeTraits< 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 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229, 230, 234, 235, 237, 238, 243, 244, 246, 247, 248], "name": [0, 1, 3, 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, 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, 198, 211, 215, 216, 229, 230, 240, 247, 248], "rule": [0, 63, 80, 83, 160, 165, 174, 250, 252, 257], "class": [0, 3, 6, 174, 238, 244, 248], "descript": [0, 5, 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, 246], "function": [0, 6, 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, 162, 175, 176, 201, 209, 218, 223, 224, 238, 248], "us": [1, 3, 6, 8, 9, 12, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29, 34, 38, 39, 40, 42, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 72, 74, 75, 76, 79, 80, 83, 84, 85, 86, 91, 92, 96, 101, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 123, 124, 127, 128, 129, 132, 133, 135, 137, 139, 140, 141, 143, 158, 162, 165, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 181, 182, 183, 184, 186, 187, 191, 192, 194, 195, 199, 201, 203, 204, 205, 206, 207, 209, 211, 212, 214, 216, 218, 219, 220, 222, 223, 226, 227, 229, 230, 231, 236, 237, 238, 239, 240, 243, 244, 246, 247, 248, 249, 252, 254, 255, 256, 257, 258, 259, 260], "gener": [1, 3, 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, 201, 204, 211, 212, 213, 218, 220, 223, 236, 238, 243, 244, 245, 246, 247, 248, 251], "javadoc": 1, "thei": [1, 3, 5, 7, 14, 52, 63, 65, 83, 85, 116, 137, 174, 176, 177, 179, 186, 190, 218, 220, 229, 240], "go": [1, 6, 76, 82, 101, 192, 194, 198, 215, 216, 220, 225, 240], "next": [1, 63, 83, 140, 170, 177, 183, 198, 214, 233, 236, 238], "all": [1, 4, 5, 6, 8, 9, 13, 22, 23, 24, 25, 27, 28, 29, 42, 49, 50, 52, 63, 66, 69, 76, 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, 198, 199, 201, 204, 207, 211, 215, 218, 222, 223, 225, 228, 229, 232, 234, 236, 237, 239, 240, 244, 245, 252, 255], "should": [1, 3, 6, 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, 203, 207, 214, 216, 229, 240, 244, 248, 256], "minimum": [1, 23, 29, 42, 50, 63, 83, 85, 177, 179, 214, 248], "brief": [1, 176], "one": [1, 3, 6, 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, 199, 203, 209, 213, 215, 222, 229, 238, 248], "two": [1, 16, 27, 76, 85, 143, 167, 168, 172, 183, 187, 203, 213, 215, 219, 231, 243, 244, 246, 247, 248, 251, 254, 258, 260], "sentenc": 1, "explain": 1, "what": [1, 29, 44, 86, 96, 181, 198, 209, 213, 227], "intend": [1, 24, 52, 173, 179, 257], "purpos": [1, 3, 6, 52, 66, 116, 127, 137, 168, 179, 209], "i": [1, 3, 4, 5, 6, 8, 12, 13, 14, 15, 16, 17, 18, 19, 22, 23, 24, 25, 26, 27, 28, 29, 33, 34, 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, 72, 73, 74, 76, 79, 82, 83, 85, 86, 89, 90, 91, 92, 93, 94, 95, 96, 97, 101, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 122, 124, 125, 127, 128, 129, 130, 133, 134, 135, 137, 139, 143, 146, 158, 159, 160, 161, 162, 165, 167, 168, 169, 170, 171, 172, 173, 174, 176, 177, 179, 180, 182, 183, 184, 186, 187, 188, 189, 192, 193, 194, 198, 199, 201, 203, 204, 206, 207, 208, 209, 210, 212, 213, 214, 215, 216, 218, 219, 220, 222, 223, 225, 226, 227, 228, 229, 231, 233, 234, 236, 237, 238, 239, 240, 244, 245, 246, 247, 248, 251, 252, 255, 256, 257, 258, 260], "goe": [1, 6, 63, 83, 174, 240], "here": [1, 63, 82, 83, 167, 171, 172, 177, 179, 182, 183, 184, 186, 187, 188, 189, 191, 192, 209, 215, 232, 257, 258], "void": [1, 6, 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], "dosometh": [1, 6], "overview": [1, 6], "add": [1, 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, 209, 211, 213, 215, 218, 229, 238, 240, 243, 244, 245, 246, 247, 248, 249, 253, 260], "path": [1, 49, 52, 63, 64, 65, 73, 74, 76, 79, 83, 84, 93, 100, 167, 169, 171, 174, 176, 177, 217, 238, 240, 244, 246, 247, 248], "user": [1, 4, 5, 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, 205, 213, 239, 240, 244, 245, 246, 247, 248], "appropri": [1, 6, 12, 17, 52, 63, 75, 83, 169, 171, 174, 177, 203, 240, 246], "point": [1, 6, 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, 207, 213, 219, 229, 232, 240, 247, 248, 249], "out": [1, 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, 203, 206, 215, 218, 221, 227, 237, 238, 248, 257], "altern": [1, 170], "similar": [1, 20, 96, 174, 179, 199, 203, 229], "ideal": [1, 15], "give": [1, 5, 8, 9, 21, 24, 40, 49, 119, 172, 179, 213, 248, 260], "some": [1, 5, 24, 29, 63, 65, 83, 86, 96, 116, 137, 162, 167, 168, 172, 174, 176, 177, 182, 184, 187, 199, 205, 237, 245, 247, 248, 255, 257, 258], "simpl": [1, 24, 32, 33, 37, 40, 41, 51, 63, 83, 177, 189, 199, 207, 240, 252], "exampl": [1, 5, 20, 118, 135, 162, 168, 169, 170, 173, 174, 179, 183, 184, 189, 199, 208, 209, 212, 213, 216, 217, 222, 226, 229, 233, 238, 240, 243, 247, 250, 252], "demonstr": [1, 199, 212], "core": [1, 3, 4, 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, 236, 246], "simplest": 1, "wai": [1, 86, 96, 179, 183, 189, 198, 204, 207, 209, 216, 228, 238, 239], "possibl": [1, 6, 22, 23, 50, 85, 172, 179, 205, 206, 240, 248, 251], "molequeu": [1, 3, 83, 160, 167, 174, 240, 243], "jsonrpcclient": 1, "h": [1, 3, 6, 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, 211, 218, 243, 247, 249, 251, 256, 258, 260], "client": [1, 67, 160, 164, 179], "The": [1, 4, 6, 12, 13, 14, 15, 16, 17, 18, 19, 20, 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, 77, 79, 80, 81, 82, 83, 84, 85, 86, 88, 90, 91, 92, 93, 96, 97, 98, 100, 101, 102, 103, 104, 105, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 133, 135, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 159, 162, 163, 165, 168, 169, 170, 172, 173, 174, 176, 177, 179, 182, 183, 186, 188, 190, 191, 192, 197, 198, 199, 201, 203, 204, 206, 207, 208, 209, 210, 212, 213, 215, 216, 218, 219, 220, 221, 222, 223, 225, 226, 227, 228, 229, 231, 233, 237, 238, 240, 249, 251], "submit": [1, 5, 62, 64, 65, 66, 69, 160, 164, 176, 183, 186], "call": [1, 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, 206, 238, 240, 243, 246, 248, 258], "an": [1, 3, 5, 6, 12, 14, 15, 18, 19, 20, 23, 24, 25, 27, 28, 29, 32, 34, 37, 38, 40, 43, 44, 49, 50, 52, 62, 63, 65, 66, 68, 69, 70, 79, 80, 83, 84, 85, 86, 89, 90, 91, 92, 93, 96, 104, 105, 106, 108, 116, 137, 138, 142, 158, 159, 162, 163, 168, 169, 170, 172, 173, 174, 176, 177, 179, 183, 184, 186, 189, 190, 191, 194, 198, 199, 201, 203, 204, 209, 212, 213, 214, 215, 217, 219, 220, 221, 222, 223, 227, 228, 229, 233, 234, 235, 238, 239, 240, 246, 247, 248, 251, 256, 257, 258, 260], "rpc": [1, 66, 69, 162, 243], "server": [1, 5, 62, 66, 67, 69, 93, 167, 231], "json": [1, 46, 63, 66, 76, 83, 84, 101, 114, 162, 167, 168, 169, 170, 171, 172, 173, 174, 176, 177, 205, 243, 248], "2": [1, 6, 16, 18, 20, 29, 63, 66, 83, 85, 133, 143, 160, 161, 167, 170, 174, 177, 181, 183, 186, 191, 194, 201, 205, 211, 214, 223, 226, 237, 238, 239, 240, 243, 246, 247, 249, 250, 256, 257, 258, 259], "0": [1, 6, 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, 201, 205, 206, 220, 223, 236, 238, 242, 245, 249, 255, 256, 260], "author": [1, 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, 251], "marcu": [1, 2, 4, 16, 19, 23, 25, 26, 28, 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], "d": [1, 2, 4, 8, 16, 19, 23, 25, 26, 28, 32, 37, 38, 39, 47, 49, 50, 56, 63, 71, 76, 77, 83, 85, 87, 88, 90, 93, 98, 99, 103, 105, 108, 114, 118, 119, 121, 122, 123, 124, 125, 126, 127, 129, 130, 133, 134, 135, 137, 144, 146, 147, 159, 160, 161, 179, 244, 246, 247], "hanwel": [1, 2, 4, 16, 19, 23, 25, 26, 28, 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], "provid": [1, 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, 198, 199, 201, 204, 206, 207, 208, 209, 210, 213, 220, 223, 228, 233, 235, 238, 248], "To": [1, 12, 17, 52, 64, 66, 75, 169, 172, 179, 182, 203, 211, 216, 221, 222, 240], "creat": [1, 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, 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, 199, 207, 208, 210, 211, 213, 217, 224, 232, 233, 234, 238, 240, 244, 246, 248, 249, 253, 254, 255, 256, 260], "connect": [1, 27, 62, 67, 69, 85, 96, 128, 167, 172, 179, 204, 228, 231, 232, 247], "method": [1, 6, 13, 18, 22, 24, 29, 43, 49, 52, 63, 64, 66, 68, 76, 79, 83, 85, 86, 91, 92, 96, 101, 103, 105, 118, 119, 135, 159, 168, 170, 174, 217, 218, 238, 243, 246, 248, 251], "follow": [1, 6, 20, 63, 83, 93, 143, 168, 169, 170, 171, 172, 173, 174, 177, 179, 186, 189, 215, 216, 240], "done": [1, 14, 25, 38, 40, 66, 118, 124, 134, 160, 164, 170, 172, 220, 234], "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, 201, 203, 205, 206, 207, 211, 212, 216, 219, 220, 223, 224, 234, 237, 243, 244, 246, 247, 248, 249], "connecttoserv": 1, "myrpcserv": 1, "qjsonobject": [1, 62, 63, 83], "emptyrequest": 1, "qlatin1str": 1, "listqueu": 1, "sendrequest": 1, "endcod": 1, "signal": [1, 3, 62, 67, 68, 69, 70, 71, 76, 78, 83, 85, 86, 87, 88, 89, 90, 93, 96, 97, 99, 101, 104, 105, 158], "order": [1, 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, 199, 201, 205, 216, 223, 226, 229, 232, 240, 244, 248, 255], "act": [1, 96, 172, 240], "result": [1, 6, 13, 14, 19, 22, 26, 39, 63, 66, 69, 83, 84, 106, 125, 135, 142, 162, 169, 172, 173, 177, 179, 182, 183, 184, 232, 240, 256, 258, 259, 260], "notif": 1, "error": [1, 13, 49, 50, 52, 62, 64, 66, 69, 70, 79, 93, 105, 118, 124, 134, 135, 143, 160, 163, 164, 165, 166, 179, 246, 247, 248, 256], "receiv": [1, 62, 83, 179], "respons": [1, 4, 62, 88, 96, 124, 171, 172, 248], "set": [1, 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, 198, 199, 209, 211, 217, 218, 220, 240, 243, 245, 246, 248, 249], "public": [1, 3, 6, 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, 244], "qobject": [1, 62, 63, 67, 68, 70, 75, 76, 80, 83, 85, 86, 87, 89, 93, 96, 97, 99, 100, 101, 102, 104], "end": [1, 3, 6, 8, 29, 44, 82, 96, 116, 117, 121, 122, 125, 131, 137, 145, 160, 161, 166, 183, 186, 198, 221, 222], "complet": [1, 28, 52, 62, 66, 69, 85, 118, 128, 164, 168, 169, 176, 186], "constructor": [1, 8, 16, 19, 25, 28, 29, 38, 63, 68, 73, 74, 83, 85, 86, 89, 90, 93], "more": [1, 3, 6, 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, 198, 199, 204, 209, 212, 213, 215, 216, 218, 220, 228, 229, 233, 238, 239, 243, 244, 247, 248, 258], "construct": [1, 19, 20, 62, 65, 80, 84, 90, 96, 203, 207], "describ": [1, 14, 16, 63, 69, 83, 118, 168, 170, 173, 174, 179], "paramet": [1, 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, 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, 205, 209, 215, 218, 220, 234, 247, 255], "input": [1, 9, 14, 22, 24, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 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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, 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, 207, 231, 253], "true": [1, 6, 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], "wa": [1, 4, 28, 29, 62, 63, 66, 69, 70, 74, 76, 83, 85, 86, 101, 105, 125, 127, 174, 187, 189, 198, 203, 206, 233, 236, 238, 244], "successfulli": [1, 52, 62, 63, 66, 67, 76, 83, 85, 240, 247], "fals": [1, 6, 15, 16, 22, 25, 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245, 246, 247, 248, 249], "chemistri": [3, 4, 5, 6, 206, 232, 234, 235, 239, 240, 243], "nest": [3, 191], "everyth": [3, 208, 212, 219], "insid": [3, 6, 176, 240], "mongochem": [3, 248], "contain": [3, 6, 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, 214, 216, 240, 247], "most": [3, 16, 62, 63, 73, 74, 76, 79, 83, 126, 127, 165, 169, 174, 179, 203, 206, 207, 209, 213, 218, 220, 232, 233, 238, 240], "overspecifi": 3, "e": [3, 6, 20, 27, 28, 29, 34, 38, 44, 49, 63, 65, 75, 76, 83, 85, 86, 89, 90, 93, 96, 101, 133, 135, 139, 143, 167, 168, 169, 170, 173, 174, 176, 177, 179, 182, 186, 191, 193, 194, 201, 205, 214, 223, 229, 231, 235, 236, 237, 238, 240, 243, 244, 247, 248], "doesn": [3, 194, 198, 220], "slot": 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148, 149, 150, 151, 152, 153, 154, 155, 156, 159, 218], "int": [3, 6, 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], "verbos": 3, "argument": [3, 29, 44, 63, 66, 83, 86, 168, 169, 170, 172, 173, 174, 240], "id": [3, 27, 28, 29, 34, 50, 62, 66, 69, 86, 91, 92, 96, 116, 120, 132, 136, 137, 167, 240, 244], "show": [3, 29, 66, 79, 90, 182, 186, 188, 191, 192, 203, 209, 222, 231, 232, 238, 247], "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, 203, 206, 210, 216, 236, 238, 239, 240], "look": [3, 6, 50, 119, 171, 172, 176, 184, 203, 213, 238, 240], "better": [3, 5, 206, 214, 220, 238, 239, 248], "poor": 3, "peopl": [3, 206], "guess": [3, 24], "abbrevi": [3, 6], "ambigu": 3, "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, 198, 199, 201, 203, 204, 206, 207, 208, 209, 212, 213, 215, 216, 218, 219, 220, 221, 222, 223, 227, 228, 229, 232, 233, 234, 238, 239, 240, 241, 243, 244, 246, 247], "afford": 3, "few": [3, 176, 191, 195, 236, 238, 248], "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, 213, 214, 237, 238, 239, 240, 244, 245, 246, 247, 248, 257], "mani": [4, 25, 38, 162, 168, 206, 209, 222, 225, 229, 236, 237, 238, 243, 244, 245, 246, 247, 248], "fundament": 4, "commun": [4, 5, 67, 167, 179, 257], "aim": [4, 232], "develop": [4, 5, 206, 232, 236, 237, 238, 239, 243, 244, 246, 247, 251], "alik": [4, 180], "hope": 4, "build": [4, 22, 30, 31, 96, 99, 157, 169, 171, 181, 182, 197, 211, 218, 229, 231, 236, 238, 239, 241, 243, 244, 246, 247, 248, 249, 250, 252, 258, 259], "top": [4, 76, 106, 119, 121, 124, 139, 142, 199, 225, 240, 246], "framework": [4, 238, 247, 248], "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, 198, 199, 209, 220, 237, 240, 256, 258, 260], "veri": [4, 5, 23, 32, 37, 162, 184, 203, 244, 246, 247], "grate": 4, "start": [4, 5, 6, 25, 27, 93, 117, 121, 181, 182, 183, 190, 191, 207, 217, 220, 221, 224, 230, 235, 239, 244, 248], "donald": 4, "curti": 4, "effort": [4, 82, 206], "kitwar": [4, 240], "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, 206], "cornel": [4, 206], "raphael": 4, "kubo": 4, "costa": 4, "reini": 4, "dann": 4, "zackari": 4, "fall": [4, 6, 243, 244, 246], "naomi": 4, "fox": 4, "raimonda": 4, "galv": 4, "dagmar": 4, "lenk": 4, "gari": 4, "kedziora": 4, "thoma": [4, 243], "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, "jonathan": 4, "tinkham": 4, "toneian": 4, "jure": 4, "varlec": 4, "egon": 4, "willighagen": 4, "support": [4, 5, 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, 203, 205, 231, 232, 238, 239, 240, 243, 244, 246, 247, 248], "its": [4, 9, 15, 27, 40, 50, 52, 73, 74, 82, 96, 127, 162, 171, 172, 179, 198, 207, 227, 256, 257, 258, 260], "ha": [4, 5, 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, 198, 199, 201, 203, 207, 209, 210, 218, 220, 222, 223, 233, 235, 238, 240, 243, 248, 258], "come": [4, 194, 199, 216, 218, 222, 239], "would": [4, 76, 127, 135, 191, 203, 205, 206, 236, 238, 239, 240, 257], "particularli": [4, 218, 236, 244, 246, 247], "googl": [4, 244, 246, 247], "summer": [4, 206, 243, 244, 246, 247], "code": [4, 5, 7, 25, 38, 63, 83, 85, 89, 162, 168, 170, 171, 172, 174, 184, 191, 192, 194, 209, 234, 235, 238, 239, 241, 243, 244, 246, 247, 248], "2007": 4, "2008": 4, "2011": 4, "2016": 4, "2018": 4, "2019": [4, 246], "2021": [4, 243, 244, 245], "2022": [4, 206, 246, 247], "univers": [4, 206, 218, 220, 251], "pittsburgh": [4, 206], "u": [4, 5, 8, 9, 21, 105, 127, 186, 191, 239, 243, 244, 246, 247], "depart": [4, 206], "defens": 4, "dod": 4, "through": [4, 5, 6, 7, 14, 65, 69, 76, 96, 101, 162, 165, 170, 172, 175, 176, 179, 182, 183, 187, 188, 189, 192, 193, 198, 199, 201, 203, 209, 210, 212, 216, 220, 223, 229, 232, 238, 240, 243, 248], "pettt": 4, "program": [4, 66, 67, 68, 69, 135, 160, 164, 167, 168, 169, 174, 183, 189, 210, 216, 236, 237, 246], "research": [4, 191, 239, 251, 257], "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, "number": [4, 6, 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, 199, 201, 203, 207, 209, 214, 215, 220, 223, 229, 240, 255], "infrastructur": 4, "blue": [4, 19, 24, 141, 143, 160, 161, 166, 198, 199, 219, 222, 233, 238], "obelisk": [4, 24], "group": [4, 6, 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, 201, 205, 207, 212, 223, 224, 232, 238, 246, 248, 251, 253, 255], "pybind11": 4, 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197, 199, 203, 215, 225, 238, 252, 257], "fit": [5, 6, 29, 52, 105, 124, 158, 179, 229], "particular": [5, 24, 52, 63, 76, 83, 167, 168, 170, 174, 179, 190, 205, 206, 229], "compon": [5, 19, 23, 24, 27, 29, 128, 129, 133, 141, 143, 162], "itself": 5, "section": [5, 22, 63, 68, 83, 96, 174, 176, 199, 204, 206, 207, 209, 215, 220, 225, 238, 257], "discuss": [5, 7, 169, 209, 239, 243, 244, 246, 247, 257], "idea": [5, 239, 257], "plan": 5, "direct": [5, 19, 42, 63, 83, 116, 119, 120, 121, 122, 125, 129, 137, 143, 160, 166, 174, 179, 194, 221, 240, 246, 249], "progress": [5, 28, 85, 210, 237], "etc": [5, 6, 18, 25, 29, 38, 46, 47, 48, 49, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 76, 83, 101, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 121, 134, 135, 137, 143, 158, 162, 169, 170, 171, 174, 177, 199, 203, 205, 209, 229, 231, 232, 235, 237, 238, 239, 240, 243, 248, 252], "both": [5, 16, 27, 52, 64, 65, 162, 168, 170, 173, 174, 176, 177, 188, 216, 239, 260], "python": [5, 93, 100, 162, 169, 172, 175, 176, 217, 237, 239, 240, 242, 244, 246, 247, 248], "script": [5, 64, 65, 76, 84, 93, 100, 101, 163, 173, 216, 237, 239, 243, 244, 245, 247, 248], "util": [5, 65, 93, 100, 119, 176, 189, 199, 209], "tell": [5, 101, 167], "friend": [5, 28, 42, 68, 80, 96, 116, 117, 121, 122, 128, 129, 130, 137, 140], "cite": 5, "paper": [5, 22, 193, 239, 249], "write": [5, 6, 8, 16, 37, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 70, 79, 83, 93, 104, 107, 110, 111, 112, 113, 114, 115, 160, 163, 165, 170, 171, 174, 205, 246, 247, 248], "edit": [5, 15, 65, 96, 162, 181, 189, 198, 199, 201, 203, 209, 211, 212, 213, 223, 225, 235, 236, 238, 240, 246, 247, 248], "tutori": [5, 181, 182, 199, 209, 238, 239, 251], "site": [5, 229, 238, 239], "up": [5, 25, 27, 28, 38, 50, 52, 85, 99, 105, 119, 143, 158, 162, 167, 171, 182, 186, 189, 190, 191, 194, 195, 197, 198, 203, 209, 210, 212, 213, 214, 226, 229, 231, 233, 236, 238, 247, 248], "lesson": [5, 186, 251, 257], "activ": [5, 25, 71, 76, 87, 88, 89, 90, 97, 101, 104, 105, 216, 238, 240, 251], "teacher": [5, 251], "send": [5, 62, 67, 93, 162, 167, 174, 243], "fragment": [5, 134, 135, 160, 166, 181, 193, 196, 204, 207, 225, 228, 229, 238, 243, 248], "report": [5, 7, 63, 83, 174, 184, 239, 244, 245, 246, 247], "encount": [5, 7, 49, 52, 105], "about": [5, 20, 24, 40, 63, 83, 119, 174, 198, 209, 213, 215, 227, 239, 246, 247], "improv": [5, 7, 236, 238, 242, 245], "translat": [5, 23, 42, 68, 75, 119, 160, 163, 166, 168, 170, 173, 177, 179, 183, 184, 186, 190, 191, 203, 206, 219, 225, 239, 242, 243], "languag": [5, 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, 205, 212, 239, 247], "donat": 5, "pai": [5, 206, 260], "host": [5, 246, 247, 248], "meet": 5, "bounti": 5, "when": [6, 8, 9, 14, 16, 19, 21, 25, 29, 38, 50, 52, 62, 63, 64, 65, 66, 67, 69, 70, 76, 79, 83, 89, 90, 93, 96, 101, 105, 124, 128, 129, 158, 169, 170, 171, 172, 174, 176, 188, 189, 198, 199, 203, 204, 205, 207, 209, 213, 214, 216, 225, 234, 237, 240, 244, 247, 248, 249, 251, 252], "base": [6, 8, 9, 14, 16, 20, 29, 34, 49, 63, 76, 77, 79, 80, 83, 86, 98, 101, 102, 117, 121, 122, 123, 125, 126, 130, 131, 145, 146, 162, 170, 172, 174, 176, 177, 179, 191, 192, 207, 209, 212, 238, 247, 248, 252, 257], "larg": [6, 8, 52, 182, 186, 187, 190, 191, 203, 238, 240], "kde": 6, "format": [6, 20, 34, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 70, 76, 79, 80, 81, 83, 107, 110, 111, 112, 113, 114, 115, 141, 143, 162, 163, 167, 168, 170, 171, 172, 174, 175, 176, 179, 180, 194, 209, 232, 234, 237, 238, 243, 244, 245, 246, 247, 248], "enforc": [6, 179], "clang": [6, 247], "tool": [6, 26, 39, 76, 101, 102, 105, 160, 165, 181, 183, 186, 190, 191, 197, 199, 201, 203, 204, 206, 215, 236, 237, 239, 243, 245, 246, 248, 252, 256, 259, 260], "space": [6, 20, 22, 23, 26, 28, 29, 39, 40, 52, 96, 147, 160, 161, 170, 174, 182, 184, 186, 187, 188, 189, 205, 213, 246, 248, 255], "tab": [6, 213, 229, 244, 247], "keep": [6, 27, 52, 66, 68, 96, 104, 106, 215, 240], "less": [6, 13, 18, 24, 29, 96, 209, 229, 233, 238, 258], "than": [6, 8, 13, 18, 24, 27, 29, 52, 63, 83, 96, 167, 179, 187, 238, 244, 255, 258], "80": 6, "charact": [6, 20, 49, 63, 83, 169, 174], "wide": [6, 206, 209, 238], "each": [6, 14, 20, 25, 27, 28, 33, 38, 41, 49, 52, 62, 63, 64, 83, 96, 135, 143, 162, 170, 171, 174, 176, 177, 214, 240, 259, 260], "separ": [6, 143, 169, 174, 179, 205, 232], "g": [6, 20, 25, 29, 34, 49, 63, 75, 76, 83, 89, 90, 93, 101, 135, 139, 141, 143, 160, 161, 167, 168, 169, 170, 173, 174, 176, 177, 179, 182, 191, 193, 194, 201, 205, 214, 223, 229, 231, 235, 237, 238, 240, 243, 248], "nmbr": 6, "singl": [6, 18, 29, 52, 63, 65, 67, 71, 83, 85, 96, 117, 143, 174, 191, 192, 198, 204, 228, 247, 251], "fine": [6, 63, 83, 174], "counter": [6, 63, 83, 93], "temporari": [6, 170], "obviou": 6, "wait": [6, 65, 68, 93], "until": [6, 8, 65, 66, 207, 220, 255], "unus": [6, 16, 25, 38], "ones": 6, "incorrect": [6, 244, 247, 248], "f": [6, 25, 38, 71, 88, 108, 122, 135, 137, 139, 158, 160, 161, 170, 179, 218, 244], "lower": [6, 27, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 107, 110, 111, 112, 113, 114, 115, 143, 213], "letter": [6, 24, 192, 246], "word": 6, "acronym": 6, "cmlformat": [6, 49, 160, 163], "doubl": [6, 15, 18, 24, 25, 26, 29, 38, 39, 40, 43, 52, 90, 96, 108, 117, 158, 159, 160, 161, 191, 192, 201, 204, 223, 227, 228, 247, 258], "cntr": 6, "std": [6, 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": [6, 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], "rawxml": 6, "char": [6, 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], "list_delimit": 6, "center": [6, 29, 116, 119, 126, 133, 137, 160, 166, 186, 190, 191, 192, 198, 199, 211, 229, 238, 244, 248], "listdelimit": 6, "upper": [6, 138], "m_": 6, "blank": [6, 177, 213], "togeth": [6, 96, 127, 176], "after": [6, 29, 49, 52, 63, 64, 66, 69, 83, 90, 118, 169, 170, 177, 182, 186, 187, 188, 189, 191, 195, 197, 198, 201, 207, 209, 210, 215, 223, 225, 229, 233, 235, 243], "curli": 6, "blah": [6, 63, 83, 177], "explod": 6, "5": [6, 15, 40, 42, 63, 83, 96, 160, 161, 177, 186, 240, 247, 248, 249, 252, 259, 260], "pointer": [6, 8, 24, 28, 43, 45, 66, 79, 122, 125, 127, 130, 160, 161], "refer": [6, 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, 215, 219, 220, 245], "between": [6, 15, 23, 24, 27, 29, 42, 43, 44, 85, 86, 96, 167, 172, 173, 182, 183, 199, 209, 215, 220, 226, 229, 248, 255, 257, 260], "x": [6, 20, 22, 23, 28, 29, 124, 170, 173, 174, 183, 199, 207, 209, 213, 219, 221, 238, 240, 248, 258], "mystr": 6, "y": [6, 20, 23, 29, 119, 124, 170, 174, 199, 207, 209, 213, 219, 221, 240], "whoah": 6, "surround": [6, 233], "binari": [6, 240, 247], "oper": [6, 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, 183], "No": [6, 22, 27, 168, 179, 247], "memoryblock": 6, "malloc": 6, "data": [6, 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, 106, 107, 108, 110, 111, 112, 113, 114, 115, 118, 133, 135, 142, 143, 147, 158, 160, 161, 164, 165, 167, 168, 172, 173, 181, 196, 208, 211, 212, 232, 237, 238, 243, 255, 256, 258], "size": [6, 8, 19, 21, 27, 28, 44, 52, 85, 116, 118, 121, 135, 137, 143, 160, 161, 166, 182, 183, 199, 213, 243, 248, 255], "left": [6, 52, 63, 83, 106, 119, 138, 142, 143, 174, 201, 203, 204, 207, 213, 219, 220, 222, 223, 228, 240], "normal": [6, 8, 25, 28, 29, 38, 63, 76, 83, 85, 90, 116, 120, 121, 122, 125, 129, 135, 137, 160, 161, 165, 166, 174, 188, 203], "same": [6, 13, 18, 22, 27, 52, 62, 64, 128, 129, 168, 179, 198, 213, 218, 240, 249, 260], "foo": 6, "run": [6, 14, 28, 62, 65, 68, 69, 83, 84, 85, 104, 160, 161, 165, 168, 169, 170, 171, 173, 176, 203, 211, 216, 235, 238, 245, 247, 254], "implement": [6, 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, 246, 247], "myfun": 6, "cout": 6, "suppli": [6, 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], "endl": 6, "bar": [6, 209, 213, 225, 227, 234], "bodi": 6, "condit": [6, 22, 191], "also": [6, 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, 201, 203, 204, 206, 207, 208, 209, 210, 212, 213, 216, 218, 220, 221, 223, 226, 227, 228, 232, 238, 239, 240, 247, 257], "complex": [6, 127, 201, 223, 229, 238, 248], "42": 6, "var": [6, 171], "parent": [6, 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], "doe": [6, 8, 13, 15, 22, 29, 40, 52, 86, 93, 96, 105, 119, 135, 159, 168, 169, 170, 179, 187, 209, 218, 225, 237, 255], "wrap": [6, 42, 96, 143, 159, 160, 166], "isvalid": [6, 13, 16, 18, 25, 26, 38, 39, 63, 83, 86, 91, 92, 105, 124, 132, 160, 161, 164, 165, 166], "agooddai": 6, "ani": [6, 8, 13, 14, 18, 23, 27, 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, 203, 207, 210, 213, 222, 229, 236, 240, 248], "els": 6, "block": [6, 20, 63, 83, 169, 177], "element": [6, 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, 201, 207, 211, 218, 223, 229, 238, 244, 247, 252], "cover": [6, 169, 206, 231], "empti": [6, 8, 20, 25, 27, 29, 34, 40, 43, 44, 49, 50, 52, 76, 79, 80, 96, 118, 124, 134, 135, 160, 161, 169, 188, 243], "express": [6, 63, 83, 174, 179, 258], "intent": 6, "clearer": 6, "label": [6, 13, 20, 29, 63, 83, 96, 108, 139, 160, 161, 165, 169, 171, 174, 177, 179, 200, 215, 238, 243, 244, 246, 248], "column": [6, 22, 42, 68, 87, 99], "everi": [6, 27, 29, 179, 231], "must": [6, 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, 207, 216, 240], "indic": [6, 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, 213, 215, 222, 229, 245], "omiss": 6, "anoth": [6, 40, 52, 170, 184, 189, 199, 201, 204, 223, 228, 238, 260], "immedi": [6, 176], "myenum": 6, "drawlin": [6, 117, 160, 166], "vertex": [6, 27, 28, 85, 117, 128, 129, 134, 135, 160, 161, 166, 226], "drawdot": 6, "default": [6, 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, 199, 201, 203, 205, 213, 214, 220, 223, 234, 238, 248], "drawdefault": 6, "shorter": 6, "insert": [6, 8, 29, 63, 83, 160, 161, 169, 177, 181, 182, 186, 190, 191, 192, 193, 196, 211, 224, 225, 238, 243, 244, 246, 248, 249], "comma": [6, 168, 170], "broken": 6, "begin": [6, 8, 44, 85, 96, 106, 131, 142, 145, 160, 161, 166, 201, 204, 222, 223, 233, 235], "verylongexpress": 6, "anotherevenlongerexpress": 6, "justwhenyouthoughtitcouldntgetlong": 6, "vector3d": [6, 108], "posit": [6, 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, 207, 213, 225, 238, 253, 258, 260], "currentposit": 6, "offset": [6, 85, 135, 160, 165], "reimplement": [6, 65, 105], "put": [6, 238, 248], "discourag": 6, "prefix": [6, 13, 18, 63, 79, 83, 173, 176, 177, 240], "clear": [6, 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, 204, 211, 228, 243], "cpp": [6, 85], "extens": [6, 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, 199, 201, 211, 212, 215, 216, 220, 223, 232, 233, 238, 239, 243, 246, 247, 248], "As": [6, 7, 167, 169, 190, 199, 211, 219, 226, 229, 231, 240, 243, 246], "feel": [6, 239], "free": [6, 52, 105, 169, 174, 179, 201, 206, 223, 239, 240], "bad": 6, "local": [7, 63, 75, 83, 85, 169, 174, 176, 177, 239, 243, 246, 248], "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, 238, 239, 247], "autom": [7, 50, 176, 238, 246, 247], "task": [7, 218, 238], "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, 199, 201, 203, 204, 207, 209, 210, 212, 213, 215, 220, 221, 222, 223, 225, 226, 227, 228, 229, 232, 234, 235, 237, 238, 243, 247, 248], "time": [7, 52, 63, 83, 93, 96, 105, 118, 127, 162, 179, 182, 187, 191, 248, 251], "freez": [7, 29], "least": [7, 76, 96, 214, 226, 233, 238, 247], "week": 7, "advanc": [7, 63, 83, 174, 239, 240], "releas": [7, 52, 118, 135, 143, 160, 166, 176, 206, 236, 240, 241, 242], "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, 211, 216, 229, 243, 246, 248], "semant": 8, "effect": [8, 119, 179, 216, 249, 255], "share": [8, 13, 18, 27, 37, 176, 179, 180, 238, 240], "without": [8, 27, 50, 52, 66, 69, 162, 179, 203, 206, 209, 210, 236, 240, 244], "expos": 8, "access": [8, 19, 52, 65, 67, 68, 84, 104, 118, 135, 143, 170, 179, 194, 199, 210, 247, 251], "amount": [8, 186, 209], "non": [8, 9, 24, 29, 63, 83, 96, 127, 170, 172, 174, 179, 243, 244, 247, 248], "trigger": [8, 105, 172], "detach": [8, 135, 160, 161, 211, 246], "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, 201, 206, 211, 214, 223, 226, 236, 238, 240, 241, 242, 243, 248, 249, 250, 256, 257, 258, 259, 260], "perform": [8, 14, 16, 22, 43, 52, 64, 85, 96, 105, 135, 169, 171, 172, 179, 183, 189, 203, 209, 214, 238, 240, 242, 249, 260], "deep": [8, 233, 240], "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], "value_typ": [8, 45, 118, 135, 143, 160, 161], "compat": [8, 79, 179, 209], "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, 239], "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, 218], "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, 209, 249], "inputiter": [8, 45], "last": [8, 23, 45, 63, 69, 83, 93, 208, 244], "note": [8, 25, 29, 63, 83, 119, 129, 135, 143, 167, 170, 174, 176, 177, 184, 186, 187, 188, 191, 199, 203, 206, 240, 242, 249, 253, 254, 260], "detachwithcopi": [8, 160, 161], "explicitli": [8, 167], "implicitli": 8, "ensur": [8, 22, 29, 63, 67, 83, 86, 96, 124, 133, 174, 209, 240, 243, 248], "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], "constdata": [8, 160, 161], "max_siz": [8, 160, 161], "capac": [8, 160, 161], "reserv": [8, 14, 28, 160, 161, 179], "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, 238, 246, 247], "val": 8, "push_back": [8, 160, 161], "v": [8, 40, 42, 43, 44, 128, 129, 135, 177, 179, 194, 240, 248, 250, 258], "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], "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, 248], "delet": [8, 50, 52, 70, 96, 105, 125, 127, 134, 158, 169, 183, 201, 207, 213, 223, 244, 246, 248, 253], "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, 240, 248], "pop": [8, 171, 189, 195, 197, 198, 209, 210, 212, 213, 233], "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, 205, 210, 248], "figur": [9, 74, 215, 255], "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, 234, 240], "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], "type_info": [9, 10, 11], "clone": [9, 10, 11, 16, 25, 38, 160, 161], "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, 199, 236, 238], "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, 233, 249, 257], "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, 198, 200, 201, 204, 205, 207, 211, 212, 213, 214, 215, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 230, 231, 233, 235, 236, 238, 243, 244, 246, 247, 248, 252, 258, 260], "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, 213, 243], "Not": 13, "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, 186, 199, 210, 212, 213, 214, 225, 237, 238, 239, 252], "moleculetyp": [13, 18, 91, 92, 160, 161, 165], "compil": [13, 134, 135, 160, 166, 240], "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, 203, 213, 238, 247, 257], "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, 252, 257], "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, 207, 229, 243, 244, 248, 251], "setformalcharg": [13, 29, 96, 160, 161, 165], "sign": [13, 29, 96, 135, 240, 246], "charg": [13, 29, 63, 83, 96, 174, 175, 176, 205, 209, 218, 229, 233, 238, 244, 246, 247, 248, 249, 260], "formal": [13, 29, 96, 205, 229, 246, 248], "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, 116, 121, 128, 129, 132, 133, 137, 141, 143, 158, 160, 161, 165, 166, 174, 175, 177, 181, 186, 199, 205, 209, 211, 233, 238, 243, 244, 246, 247, 248], "setlay": [13, 29, 96, 160, 161, 165], "layer": [13, 29, 86, 96, 160, 161, 165, 244, 245, 246, 247, 248], "invalid": [13, 18, 29, 40, 49, 69, 86, 91, 92, 96, 132, 160, 166, 244], "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, 198, 215, 243], "increment": [13, 18], "self": [13, 18, 247], "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, 201, 213, 215, 220, 222, 223, 227, 243, 247, 248, 254, 255, 260], "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, 199, 201, 202, 203, 205, 207, 210, 211, 213, 215, 216, 218, 219, 221, 222, 223, 224, 225, 226, 229, 231, 233, 234, 235, 243, 244, 245, 246, 247, 248, 249], "setforcevector": [13, 29, 96, 160, 161, 165], "forc": [13, 29, 86, 96, 140, 162, 175, 176, 191, 200, 211, 215, 217, 218, 229, 235, 240, 248, 254, 256, 257, 258, 260], "forcevector": [13, 29, 96, 160, 161, 165], "setlabel": [13, 29, 96, 160, 161, 165], "outputtyp": 14, "interfac": [14, 15, 24, 40, 62, 63, 65, 76, 83, 84, 85, 93, 97, 101, 142, 162, 169, 171, 172, 174, 181, 203, 206, 209, 216, 220, 247, 248], "list": [14, 22, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 67, 68, 69, 76, 79, 80, 103, 105, 107, 110, 111, 112, 113, 114, 115, 125, 127, 168, 169, 170, 171, 172, 174, 176, 179, 209, 210, 229, 240, 243, 247, 257], "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], "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, 209, 253, 258], "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, 244], "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, 247], "been": [14, 29, 50, 52, 67, 69, 76, 96, 97, 133, 135, 172, 179, 186, 189, 198, 199, 201, 209, 210, 213, 218, 220, 223, 226, 233, 234, 235, 238, 240, 251, 257], "previous": [14, 209, 210, 213, 226], "cach": [14, 52, 63, 67, 83, 93, 176, 247, 248], "There": [14, 63, 82, 83, 174, 192, 193, 194, 213, 239, 240], "correspond": [14, 16, 25, 29, 62, 63, 83, 96, 174, 176, 177, 179, 183, 216, 220, 249], "reset": [14, 49, 52, 63, 83, 91, 92, 93, 97, 105, 119, 124, 158, 160, 161, 164, 165, 186, 211, 221, 225, 226, 227, 243, 244], "typer": 14, "state": [14, 49, 52, 62, 63, 66, 69, 83, 91, 92, 96, 97, 126, 159, 177, 179, 244], "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, 201, 203, 207, 223, 227, 231, 232, 243, 245, 246, 247, 248], "setup": [14, 62, 170, 211, 216, 246], "prior": [14, 62, 179], "enough": [14, 52], "room": 14, "determin": [14, 33, 41, 50, 52, 62, 63, 83, 118, 126, 176, 188, 189, 191, 209, 222, 226, 229, 232, 233, 248], "m_molecul": [14, 16, 96, 160, 161, 165], "popul": [14, 16, 22, 26, 52, 96], "spglib": [15, 40, 96, 184, 243], "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], "crystal": [15, 40, 42, 181, 185, 189, 199, 207, 209, 211, 238, 244, 248], "unit": [15, 20, 22, 24, 29, 40, 42, 63, 83, 96, 174, 177, 181, 182, 185, 188, 189, 191, 194, 205, 211, 213, 244, 248, 255], "cell": [15, 20, 22, 29, 40, 42, 96, 174, 181, 182, 185, 186, 189, 191, 194, 205, 211, 213, 244, 248, 255], "exist": [15, 23, 27, 29, 44, 52, 66, 68, 86, 96, 103, 127, 135, 169, 173, 174, 220, 236, 244], "algorithm": [15, 22, 85, 96, 187, 209, 214], "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, 238, 243, 248], "cartesian": [15, 20, 22, 25, 38, 40, 42, 96, 170, 174, 183, 184, 187, 188, 199, 211], "toler": [15, 29, 40, 96, 184, 187, 247], "reducetoprimit": [15, 160, 161], "reduc": [15, 22, 40, 96, 179, 181, 185], "primit": [15, 25, 38, 96, 97, 116, 120, 121, 122, 124, 125, 133, 136, 137, 160, 166, 181, 185], "unless": [15, 19, 179], "miss": [15, 236, 244, 247], "conventionalizecel": [15, 96, 160, 161, 165], "refin": [15, 218], "convention": [15, 96], "symmetr": [15, 96, 160, 161, 188, 238], "basi": [16, 25, 26, 29, 38, 39, 63, 83, 108, 109, 174, 179, 209, 248], "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, 207, 210, 218], "calcul": [16, 25, 26, 28, 29, 38, 39, 63, 64, 65, 69, 83, 85, 106, 119, 142, 164, 174, 182, 183, 184, 186, 189, 191, 211, 216, 218, 226, 229, 232, 233, 235, 238, 247, 249, 251, 260], "electrontyp": [16, 25, 26, 38, 160, 161], "electron": [16, 24, 25, 26, 29, 39, 209, 232, 233, 247], "pair": [16, 25, 26, 27, 28, 29, 35, 38, 63, 83, 86, 96, 117, 160, 161, 174, 176, 177, 209, 232, 238, 247], "alpha": [16, 25, 26, 42, 141, 143, 160, 161, 166, 170, 243, 247], "beta": [16, 25, 26, 42, 160, 161, 170, 236, 237], "cannot": [16, 22, 30, 31, 50, 52, 69, 157, 179, 238], "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, 239, 240, 243, 257], "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, 199, 203, 206, 211, 213, 215, 220, 229, 230, 232, 236, 238, 239, 247, 248, 251, 252, 257], "orbit": [16, 25, 26, 38, 39, 108, 160, 161, 162, 181, 199, 205, 211, 230, 238, 244, 256, 259], "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], "mo": [16, 23, 25, 26, 38, 160, 161, 248], "lumo": [16, 160, 161], "m_electron": [16, 160, 161], "total": [16, 29, 62, 229, 248], "close": [16, 49, 52, 65, 71, 160, 163, 179, 211, 215, 233, 234, 244, 246, 247, 255], "shell": [16, 25, 38, 108, 160, 163], "doubli": 16, "occupi": [16, 52], "hold": [16, 85, 108, 172, 193, 197, 203, 204, 220, 228], "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, 200, 201, 204, 205, 207, 209, 213, 214, 218, 220, 223, 224, 225, 226, 228, 229, 232, 245, 246, 247, 248, 254, 255, 256, 257, 258, 259, 260], "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, 207, 232, 243, 244, 245, 246, 248], "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, 208, 215, 218, 232, 234, 235, 247, 248], "necessarili": 16, "m_name": [16, 23, 160, 161], "usual": [16, 172, 240], "standard": [16, 63, 71, 83, 91, 92, 93, 96, 118, 135, 159, 167, 168, 169, 170, 172, 173, 174, 179, 199, 210, 244, 248], "m_theorynam": [16, 160, 161], "theori": [16, 63, 83, 174, 179, 200, 211, 248, 252], "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, 201, 208, 218, 223, 240, 260], "getotheratom": [18, 160, 161], "represent": [19, 22, 42, 63, 83, 135, 173, 174, 179, 199, 208], "rgb": [19, 63, 83, 141, 174], "three": [19, 24, 25, 38, 128, 129, 143, 199, 207, 226, 229], "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, 247], "rang": [19, 22, 63, 83, 125, 127, 129, 135, 141, 143, 168, 170, 174, 177, 209, 229, 238, 247, 257], "intens": [19, 29, 247], "red": [19, 141, 143, 160, 161, 166, 199, 219, 233, 238], "green": [19, 141, 143, 160, 161, 166, 199, 219], "memori": [19, 25, 52, 96, 135, 246], "3": [19, 28, 63, 83, 85, 128, 129, 135, 141, 143, 160, 161, 168, 170, 177, 183, 187, 191, 201, 211, 214, 215, 223, 240, 243, 249, 250, 257, 258, 259], "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, 244, 247], "directli": [19, 50, 68, 168, 179, 190, 192, 196, 232], "opengl": [19, 124, 133, 162, 240, 246, 247, 248], "conveni": [19, 29, 44, 49, 50, 52, 67, 68, 86, 162, 207, 212, 248], "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, 233], "emphasi": 19, "effici": [19, 212, 244], "layout": [19, 66, 88], "black": [19, 133, 201, 204, 223, 227, 228], "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, 240, 248], "align": [20, 22, 133, 141, 174, 181, 182, 183, 186, 191, 192, 211, 224, 248], "see": [20, 29, 52, 63, 65, 79, 83, 86, 96, 106, 135, 143, 162, 169, 173, 174, 184, 187, 188, 191, 192, 209, 232, 257], "setspecif": [20, 160, 161], "detail": [20, 22, 49, 52, 62, 63, 65, 66, 73, 83, 162, 168, 169, 170, 171, 173, 174, 209], "distanceunit": [20, 160, 161], "distanc": [20, 40, 42, 119, 139, 160, 161, 166, 182, 183, 209, 215, 226, 247, 248, 255], "angstrom": [20, 22, 42, 160, 161, 191, 207, 215], "bohr": [20, 160, 161, 191, 207], "setdistanceunit": [20, 160, 161], "spec": 20, "inform": [20, 25, 29, 40, 63, 83, 96, 105, 124, 135, 169, 174, 176, 179, 188, 198, 199, 204, 205, 207, 209, 211, 212, 215, 218, 220, 225, 228, 239, 246], "z": [20, 23, 29, 170, 174, 182, 186, 191, 192, 199, 207, 209, 213, 219, 221, 243], "6": [20, 22, 28, 63, 75, 83, 85, 124, 159, 160, 161, 168, 170, 172, 174, 191, 215, 240, 248, 252, 258], "carbon": [20, 24, 29, 75, 171, 172, 174, 176, 181, 186, 207, 222, 224, 227, 229, 251, 257, 258, 259], "l": [20, 120, 179, 240, 248], "c1": [20, 248], "gamess": [20, 108, 174, 209, 247, 248], "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, 216, 234, 236, 258], "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, 201, 207, 209, 213, 214, 222, 223, 227, 233, 234, 238, 240, 251, 257], "liter": [20, 63, 83, 174], "optim": [20, 29, 63, 83, 170, 174, 177, 181, 183, 191, 201, 211, 218, 223, 229, 238, 246, 247, 248, 249, 250, 252, 253, 254, 255, 256, 258, 259, 260], "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, 207, 240, 244], "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, 207, 208, 248, 251], "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, 244], "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, 209, 218, 229, 238], "crystallograph": [22, 184], "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, 177, 183, 186, 191, 209, 211, 217, 219, 220, 233, 237, 238, 244], "bitwis": [22, 50, 66, 141], "variou": [22, 25, 38, 63, 83, 169, 174, 198, 199, 209, 210, 212, 233, 235, 238, 239, 240, 246], "none": [22, 23, 25, 29, 40, 49, 50, 62, 79, 103, 127, 134, 135, 160, 161, 163, 164, 166, 211, 229, 246], "transformatom": [22, 96, 160, 161], "transform": [22, 40, 96, 119, 144, 179], "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, 203], "wrapatomstounitcel": [22, 160, 161], "adjust": [22, 42, 82, 96, 160, 165, 188, 198, 199, 201, 207, 209, 213, 215, 220, 221, 223, 224, 225, 234, 235, 243, 248, 252], "fraction": [22, 40, 42, 96, 188, 207], "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, 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[[16, "class-avogadro-core-basisset"]], "Class Avogadro::Core::Array": [[8, "class-avogadro-core-array"]], "Class Avogadro::Core::Atom": [[12, "class-avogadro-core-atom"]], "Class Avogadro::Core::CoordinateSet": [[21, "class-avogadro-core-coordinateset"]], "Coding Style (C++)": [[6, "coding-style-c"]], "Indentation": [[6, "indentation"]], "Line Width": [[6, "line-width"]], "Declaring Variables": [[6, "declaring-variables"]], "Whitespace": [[6, "whitespace"]], "Braces": [[6, "braces"]], "Parentheses": [[6, "parentheses"]], "Switch Statements": [[6, "switch-statements"]], "Line Breaks": [[6, "line-breaks"]], "Inheritance and the \u201cvirtual\u201d Keyword": [[6, "inheritance-and-the-virtual-keyword"]], "Referencing Members": [[6, "referencing-members"]], "File Naming": [[6, "file-naming"]], "Breaking Rules": [[6, "breaking-rules"]], "Class Avogadro::Core::Elements": [[24, "class-avogadro-core-elements"]], "Class Avogadro::Core::CrystalTools": [[22, "class-avogadro-core-crystaltools"]], "Coding Conventions (C++)": [[3, "coding-conventions-c"]], "C++ Features": [[3, "c-features"]], "Including Headers": [[3, "including-headers"]], "Export Macro Headers": [[3, "export-macro-headers"]], "Private Headers": [[3, "private-headers"]], "Qt Headers": [[3, "qt-headers"]], "Namespaces": [[3, "namespaces"]], "Casting": [[3, "casting"]], "Aesthetics": [[3, "aesthetics"]], "Class Avogadro::Core::ArraySet": [[9, "class-avogadro-core-arrayset"]], "Translations": [[7, "translations"]], "Current Status": [[7, "current-status"]], "Credits": [[7, "credits"], [243, "credits"], [244, "credits"], [245, "credits"], [248, "credits"], [246, "credits"], [247, "credits"]], "Class Avogadro::Core::ArraySet::Holder": [[10, "class-avogadro-core-arrayset-holder"]], "Contributing Code": [[0, "contributing-code"], [0, null]], "Documenting Code": [[1, "documenting-code"]], "Class Descriptions": [[1, "class-descriptions"]], "Function Descriptions": [[1, "function-descriptions"]], "Class Avogadro::Core::Color3f": [[19, "class-avogadro-core-color3f"]], "Thanks": [[4, "thanks"], [206, "thanks"]], "Creators": [[4, "creators"]], "Contributors to Avogadro v2": [[4, "contributors-to-avogadro-v2"]], "Contributors to Avogadro v1": [[4, "contributors-to-avogadro-v1"]], "Avogadro Translators": [[4, "avogadro-translators"]], "Funding": [[4, "funding"]], "Other Projects": [[4, "other-projects"]], "Class Avogadro::Core::AtomTyper": [[14, "class-avogadro-core-atomtyper"]], "Class Avogadro::Core::AvoSpglib": [[15, "class-avogadro-core-avospglib"]], "Contribute": [[5, "contribute"]], "How to Help": [[5, "how-to-help"]], "Class Avogadro::Core::BondTemplate": [[18, "class-avogadro-core-bondtemplate"]], "Class Avogadro::Core::Cube": [[23, "class-avogadro-core-cube"]], "Hydrogen Molecule": [[256, "hydrogen-molecule"]], "Task": [[256, "task"], [258, "task"], [255, "task"], [250, "task"], [260, "task"], [252, "task"], [254, "task"], [259, "task"]], "Solution": [[256, "solution"], [258, "solution"], [255, "solution"], [253, "solution"], [260, "solution"], [259, "solution"], [249, "solution"]], "See also": [[256, "see-also"], [258, "see-also"], [255, "see-also"], [250, "see-also"], [260, "see-also"], [252, "see-also"], [254, "see-also"], [259, "see-also"]], "Sources": [[256, "sources"], [255, "sources"], [260, "sources"]], "Educational Publications Using Avogadro": [[251, "educational-publications-using-avogadro"]], "Yes We Chem": [[251, "yes-we-chem"]], "Computational Chemistry": [[251, "computational-chemistry"]], "Spectra / Spectroscopy": [[251, "spectra-spectroscopy"]], "Chemical Reactions and Mechanisms": [[251, "chemical-reactions-and-mechanisms"]], "Materials / Nano": [[251, "materials-nano"]], "Cheminformatics": [[251, "cheminformatics"]], "3D Printing and VR": [[251, "d-printing-and-vr"]], "Remote Teaching": [[251, "remote-teaching"]], "Markovnikov\u2019s Rule": [[258, "markovnikovs-rule"]], "Further reading": [[258, "further-reading"], [252, "further-reading"], [259, "further-reading"], [249, "further-reading"]], "Hydrogen Clusters": [[255, "hydrogen-clusters"]], "Issues": [[255, "issues"]], "1,3-diaxial interactions": [[253, "diaxial-interactions"]], "Tasks": [[253, "tasks"], [249, "tasks"]], "Alkene Isomers": [[250, "alkene-isomers"]], "Teach": [[257, "teach"]], "Publications": [[257, "publications"]], "Activities": [[257, "activities"]], "General Chemistry": [[257, "general-chemistry"]], "Organic Chemistry": [[257, "organic-chemistry"]], "Biochemistry:": [[257, "biochemistry"]], "Water": [[260, "water"]], "Basic VSEPR": [[252, "basic-vsepr"]], "HCN dipole": [[254, "hcn-dipole"]], "Organic Hybridization": [[259, "organic-hybridization"]], "Class Avogadro::Io::OutcarFormat": [[57, "class-avogadro-io-outcarformat"]], "Class Avogadro::QtGui::BackgroundFileFormat": [[70, "class-avogadro-qtgui-backgroundfileformat"]], "Class Avogadro::Io::TrrFormat": [[60, "class-avogadro-io-trrformat"]], "Class Avogadro::MoleQueue::MoleQueueManager": [[67, "class-avogadro-molequeue-molequeuemanager"]], "Class Avogadro::Io::MMTFFormat": [[55, "class-avogadro-io-mmtfformat"]], "Class Avogadro::Io::GromacsFormat": [[51, "class-avogadro-io-gromacsformat"]], "Class Avogadro::QtGui::CustomElementDialog": [[72, "class-avogadro-qtgui-customelementdialog"]], "Class Avogadro::Io::PoscarFormat": [[59, "class-avogadro-io-poscarformat"]], "Class Avogadro::QtGui::ElementItem": [[74, "class-avogadro-qtgui-elementitem"]], "Class Avogadro::MoleQueue::InputGeneratorWidget": [[65, "class-avogadro-molequeue-inputgeneratorwidget"]], "Class Avogadro::MoleQueue::InputGenerator": [[63, "class-avogadro-molequeue-inputgenerator"]], "Script Entry Points": [[63, "class_avogadro_1_1_mole_queue_1_1_input_generator_1autotoc_md0"], [83, "class_avogadro_1_1_qt_gui_1_1_interface_script_1autotoc_md14"], [169, "script-entry-points"], [174, "script-entry-points"]], "Specifying parameters with \u2013print-options": [[63, 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"class-avogadro-qtgui-filebrowsewidget"]], "Class Avogadro::QtGui::HydrogenTools": [[82, "class-avogadro-qtgui-hydrogentools"]], "Class Avogadro::QtGui::RWAtom": [[94, "class-avogadro-qtgui-rwatom"]], "Class Avogadro::QtGui::FileFormatDialog": [[79, "class-avogadro-qtgui-fileformatdialog"]], "Class Avogadro::QtGui::GenericHighlighter::Rule": [[81, "class-avogadro-qtgui-generichighlighter-rule"]], "Class Avogadro::QtGui::RWBond": [[95, "class-avogadro-qtgui-rwbond"]], "Class Avogadro::QtGui::MeshGenerator": [[85, "class-avogadro-qtgui-meshgenerator"]], "Class Avogadro::QtGui::ScenePlugin": [[97, "class-avogadro-qtgui-sceneplugin"]], "Class Avogadro::QtGui::InterfaceScript": [[83, "class-avogadro-qtgui-interfacescript"]], "Class Avogadro::QtGui::ScenePluginFactory": [[98, "class-avogadro-qtgui-scenepluginfactory"]], "Class Avogadro::QtGui::RWMolecule": [[96, "class-avogadro-qtgui-rwmolecule"]], "Class Avogadro::QtGui::PythonScript": [[93, "class-avogadro-qtgui-pythonscript"]], "Class Avogadro::QtGui::PeriodicTableScene": [[89, "class-avogadro-qtgui-periodictablescene"]], "Class Avogadro::QtGui::ElementTranslator": [[75, "class-avogadro-qtgui-elementtranslator"]], "Class Avogadro::QtGui::PersistentAtom": [[91, "class-avogadro-qtgui-persistentatom"]], "Class Avogadro::QtGui::ExtensionPluginFactory": [[77, "class-avogadro-qtgui-extensionpluginfactory"]], "Class Avogadro::QtGui::ScenePluginModel": [[99, "class-avogadro-qtgui-scenepluginmodel"]], "Class Avogadro::QtGui::GenericHighlighter": [[80, "class-avogadro-qtgui-generichighlighter"]], "Class Avogadro::QtGui::PeriodicTableView": [[90, "class-avogadro-qtgui-periodictableview"]], "Class Avogadro::QtGui::Molecule": [[86, "class-avogadro-qtgui-molecule"]], "Class Avogadro::QtGui::ExtensionPlugin": [[76, "class-avogadro-qtgui-extensionplugin"]], "Class Avogadro::QtGui::InterfaceWidget": [[84, "class-avogadro-qtgui-interfacewidget"]], "Class Avogadro::QtGui::MoleculeModel": [[87, "class-avogadro-qtgui-moleculemodel"]], "Class Avogadro::QtGui::MultiViewWidget": [[88, "class-avogadro-qtgui-multiviewwidget"]], "Tools": [[224, "tools"], [224, null]], "Making Selections": [[204, "making-selections"]], "Enabling additional force fields": [[216, "enabling-additional-force-fields"]], "Creating an avogadro conda environment": [[216, "creating-an-avogadro-conda-environment"]], "Setting the Python path": [[216, "setting-the-python-path"]], "User Guide": [[206, "user-guide"]], "Avogadro 2": [[206, "avogadro-2"]], "Introduction to Molecular Mechanics": [[218, "introduction-to-molecular-mechanics"]], "UFF": [[218, "uff"]], "MMFF94(s)": [[218, "mmff94-s"]], "GAFF": [[218, "gaff"]], "Build Menu": [[207, "build-menu"]], "Cartesian Editor\u2026": [[207, "cartesian-editor"]], "1. Sort by\u2026": [[207, "sort-by"]], "2. Unit of Measure": [[207, "unit-of-measure"]], "3. Editing & Modifying Data": [[207, "editing-modifying-data"]], "Change H to Methyl": [[207, "change-h-to-methyl"]], "Add Hydrogens": [[207, "add-hydrogens"]], "Add Hydrogens for pH\u2026": [[207, "add-hydrogens-for-ph"]], "Remove Hydrogens": [[207, "remove-hydrogens"]], "Insert": [[207, "insert"]], "Invert Chirality": [[207, "invert-chirality"]], "Super Cell Builder\u2026": [[207, "super-cell-builder"]], "Nanotube Builder\u2026": [[207, "nanotube-builder"]], "File Menu": [[210, "file-menu"]], "New": [[210, "new"]], "Open": [[210, "open"]], "Open Recent": [[210, "open-recent"]], "Close": [[210, "close"]], "Save": [[210, "save"]], "Save As\u2026": [[210, "save-as"]], "Revert to Saved": [[210, "revert-to-saved"]], "Import": [[210, "import"]], "Export": [[210, "export"]], "Getting Started": [[202, "getting-started"]], "Geometry Constraints": [[215, "geometry-constraints"]], "Constraints": [[215, "constraints"], [209, "constraints"]], "Example": [[215, "example"]], "Optimizations": [[215, "optimizations"]], "Example cont.": [[215, "example-cont"]], "Auto-Rotate Tool": [[221, "auto-rotate-tool"]], "Finding Conformers of Molecules": [[214, "finding-conformers-of-molecules"]], "Start with your molecule of interest": [[214, "start-with-your-molecule-of-interest"]], "Optimize the geometry": [[214, "optimize-the-geometry"]], "Change the force field options": [[214, "change-the-force-field-options"]], "Set the conformer search options": [[214, "set-the-conformer-search-options"]], "Pick a search method and start the search": [[214, "pick-a-search-method-and-start-the-search"]], "Optimizing Geometry": [[217, "optimizing-geometry"]], "Optimization": [[217, null]], "Introduction": [[203, "introduction"]], "Opening a File": [[203, "opening-a-file"]], "Importing by Name": [[203, "importing-by-name"]], "Navigation": [[203, "navigation"]], "Auto-Optimize Tool": [[220, "auto-optimize-tool"]], "Force Fields & Algorithms": [[220, "force-fields-algorithms"]], "Fixing & Ignoring Selections": [[220, "fixing-ignoring-selections"]], "Select Menu": [[212, "select-menu"]], "Select All": [[212, "select-all"], [208, "select-all"]], "Select None": [[212, "select-none"], [208, "select-none"]], "Invert Selection": [[212, "invert-selection"]], "Select SMARTS\u2026": [[212, "select-smarts"]], "Select by Element\u2026": [[212, "select-by-element"]], "Select by Residue\u2026": [[212, "select-by-residue"]], "Select Solvent": [[212, "select-solvent"]], "Add Name Selection\u2026": [[212, "add-name-selection"]], "Drawing Molecules": [[201, "drawing-molecules"]], "Creating Carbon Dioxide": [[201, "creating-carbon-dioxide"], [223, "creating-carbon-dioxide"]], "View Menu": [[213, "view-menu"]], "New View": [[213, "new-view"]], "Duplicate View": [[213, "duplicate-view"]], "Detach View": [[213, "detach-view"]], "Close View": [[213, "close-view"]], "Center": [[213, "center"]], "Align View to Axes": [[213, "align-view-to-axes"]], "Full Screen": [[213, "full-screen"]], "Reset Display Types": [[213, "reset-display-types"]], "Set Background Color\u2026": [[213, "set-background-color"]], "Projection": [[213, "projection"]], "Display Axes": [[213, "display-axes"]], "Debug Information": [[213, "debug-information"]], "Use Quick Render": [[213, "use-quick-render"]], "All Molecules in File\u2026": [[213, "all-molecules-in-file"]], "Crystal View Options\u2026": [[213, "crystal-view-options"]], "Properties": [[213, "properties"]], "Extension Menu": [[209, "extension-menu"]], "Animation": [[209, "animation"]], "Optimize Geometry": [[209, "optimize-geometry"]], "Molecular Mechanics": [[209, "molecular-mechanics"]], "Setup Force Field\u2026": [[209, "setup-force-field"]], "Calculate Energy": [[209, "calculate-energy"]], "Conformer Search": [[209, "conformer-search"]], "Ignore Selection": [[209, "ignore-selection"]], "Fix Selected Atoms": [[209, "fix-selected-atoms"]], "Avogadro Extensions\u2013Plugins": [[209, "avogadro-extensionsplugins"]], "General \u201cHow To\u201d for Plugins": [[209, "general-how-to-for-plugins"]], "Running Gaussian": [[209, "running-gaussian"]], "Molecular Orbitals": [[209, "molecular-orbitals"]], "QTAIM (Quantum Theory of Atoms in Molecules)": [[209, "qtaim-quantum-theory-of-atoms-in-molecules"], [199, "qtaim-quantum-theory-of-atoms-in-molecules"]], "Spectra\u2026": [[209, "spectra"]], "Create Surfaces\u2026": [[209, "create-surfaces"]], "Draw Tool": [[223, "draw-tool"]], "Bond-Centric Manipulate Tool": [[222, "bond-centric-manipulate-tool"]], "Starting with the basics:": [[222, "starting-with-the-basics"]], "Adjusting Bonds and Torsion Angles": [[222, "adjusting-bonds-and-torsion-angles"]], "Saving Files": [[205, "saving-files"]], "Exporting to Other Formats": [[205, "exporting-to-other-formats"]], "Align Tool": [[219, "align-tool"]], "Edit Menu": [[208, "edit-menu"]], "Undo": [[208, "undo"]], "Redo": [[208, "redo"]], "Cut": [[208, "cut"]], "Copy": [[208, "copy"]], "Copy As": [[208, "copy-as"]], "Paste": [[208, "paste"]], "Clear": [[208, "clear"]], "Display Types": [[200, "display-types"], [200, null]], "Menus": [[211, "menus"], [211, null]], "Class Avogadro::Core::Variant": [[43, "class-avogadro-core-variant"]], "Class Avogadro::Core::UnitCell": [[42, "class-avogadro-core-unitcell"]], "Class Avogadro::Io::FileFormat": [[49, "class-avogadro-io-fileformat"]], "Class Avogadro::Io::CjsonFormat": [[46, "class-avogadro-io-cjsonformat"]], "Class Avogadro::Core::Residue": [[34, "class-avogadro-core-residue"]], "Class Avogadro::Core::SlaterSetTools": [[39, "class-avogadro-core-slatersettools"]], "Class Avogadro::Core::ResidueData": [[35, "class-avogadro-core-residuedata"]], "Class Avogadro::Core::VariantMap": [[44, "class-avogadro-core-variantmap"]], "Class Avogadro::Core::Mesh": [[28, "class-avogadro-core-mesh"]], "Class Avogadro::Core::SpaceGroups": [[40, "class-avogadro-core-spacegroups"]], "Class Avogadro::Core::MoleculeDeserializer": [[30, "class-avogadro-core-moleculedeserializer"]], "Class Avogadro::Core::Graph": [[27, "class-avogadro-core-graph"]], "Class Avogadro::Core::SlaterSet": [[38, "class-avogadro-core-slaterset"]], "Class Avogadro::Core::GaussianSet": [[25, "class-avogadro-core-gaussianset"]], "Class Avogadro::Core::NameAtomTyper": [[33, "class-avogadro-core-nameatomtyper"]], "Class Avogadro::Core::Mutex": [[32, "class-avogadro-core-mutex"]], "Class Avogadro::Io::CmlFormat": [[47, "class-avogadro-io-cmlformat"]], "Class Avogadro::Core::RingPerceiver": [[36, "class-avogadro-core-ringperceiver"]], "Class Avogadro::Core::MoleculeSerializer": [[31, "class-avogadro-core-moleculeserializer"]], "Class Avogadro::Core::Molecule": [[29, "class-avogadro-core-molecule"]], "Class Avogadro::Io::DcdFormat": [[48, "class-avogadro-io-dcdformat"]], "Class Avogadro::Core::SharedMutex": [[37, "class-avogadro-core-sharedmutex"]], "Class Avogadro::Core::internal::ArrayRefContainer": [[45, "class-avogadro-core-internal-arrayrefcontainer"]], "Class Avogadro::Core::SymbolAtomTyper": [[41, "class-avogadro-core-symbolatomtyper"]], "Class Avogadro::Core::GaussianSetTools": [[26, "class-avogadro-core-gaussiansettools"]], "Building Source Code": [[240, "building-source-code"]], "Cloning Repositories": [[240, "cloning-repositories"]], "Updating": [[240, "updating"]], "Prerequisites": [[240, "prerequisites"]], "Debian-based Distribution or Ubuntu": [[240, "debian-based-distribution-or-ubuntu"]], "Building": [[240, "building"]], "Finding Qt, Windows Generators": [[240, "finding-qt-windows-generators"]], "Normal Development": [[240, "normal-development"]], "Build Tree Layout": [[240, "build-tree-layout"]], "Running Executables": [[240, "running-executables"]], "Building Packages": [[240, "building-packages"]], "Navigate Tool": [[227, "navigate-tool"]], "Release Notes v1.94.0": [[243, "release-notes-v1-94-0"]], "Features": [[243, "features"], [239, "features"]], "\ud83d\udc1b Bug Fixes": [[243, "bug-fixes"], [244, "bug-fixes"], [245, "bug-fixes"], [248, "bug-fixes"], [246, "bug-fixes"], [247, "bug-fixes"]], "\ud83d\udc0d Python Improvements": [[243, "python-improvements"]], "\ud83e\uddf0 Maintenance": [[243, "maintenance"], [244, "maintenance"], [245, "maintenance"], [248, "maintenance"], [246, "maintenance"], [247, "maintenance"]], "Release Notes v1.95.0": [[244, "release-notes-v1-95-0"]], "Changes": [[244, "changes"], [246, "changes"]], "\u2728 Features": [[244, "features"], [245, "features"], [248, "features"], [246, "features"], [247, "features"]], "\ud83d\udcda Translations": [[244, "translations"], [245, "translations"], [248, "translations"], [246, "translations"], [247, "translations"]], "Install": [[241, "install"], [239, "install"]], "Interface Changes": [[237, "interface-changes"]], "Input Generators": [[237, "input-generators"], [174, "input-generators"]], "Viewing Electrostatic Potential Maps": [[233, "viewing-electrostatic-potential-maps"]], "Changing Surface Settings": [[233, "changing-surface-settings"]], "Resources": [[239, "resources"]], "Connecting with the Avogadro community": [[239, "connecting-with-the-avogadro-community"]], "Release Notes v1.95.1": [[245, "release-notes-v1-95-1"]], "Release Notes v1.98.0": [[248, "release-notes-v1-98-0"]], "\ud83c\udf1f Highlights (tldr)": [[248, "highlights-tldr"]], "\ud83d\ude80 Performance Improvements": [[248, "performance-improvements"], [247, "performance-improvements"]], "Acid-Base Properties of Amino Acids": [[249, "acid-base-properties-of-amino-acids"]], "Manipulate Tool": [[225, "manipulate-tool"]], "Selection Tool": [[228, "selection-tool"]], "Major New Features": [[238, "major-new-features"]], "Speed and Stability": [[238, "speed-and-stability"]], "Rendering": [[238, "rendering"]], "New real-time shadows and depth effects": [[238, "new-real-time-shadows-and-depth-effects"]], "New \u201cclose contact\u201d rendering": [[238, "new-close-contact-rendering"]], "New non-bonded rendering analysis, including hydrogen bonds, halogen bonds, and chalcogen bonds": [[238, "new-non-bonded-rendering-analysis-including-hydrogen-bonds-halogen-bonds-and-chalcogen-bonds"]], "New cartoon / ribbon styles for proteins": [[238, "new-cartoon-ribbon-styles-for-proteins"]], "Layers": [[238, "layers"]], "Symmetry Properties": [[238, "symmetry-properties"]], "Template Tool": [[238, "template-tool"], [229, "template-tool"]], "Solvent Accessible and Solvent Excluded Surfaces": [[238, "solvent-accessible-and-solvent-excluded-surfaces"]], "Flexible Electrostatics Models": [[238, "flexible-electrostatics-models"]], "New Analysis Tools": [[238, "new-analysis-tools"]], "Python Commands / Plugins": [[238, "python-commands-plugins"]], "Python Scripting and Jupyter Integration": [[238, "python-scripting-and-jupyter-integration"]], "New and updated interfaces to external programs": [[238, "new-and-updated-interfaces-to-external-programs"]], "Version History": [[242, "version-history"], [242, null]], "Viewing Vibrations": [[235, "viewing-vibrations"]], "Using QTAIM (Atoms in Molecules) Analysis": [[232, "using-qtaim-atoms-in-molecules-analysis"]], "Start with a WFN File": [[232, "start-with-a-wfn-file"]], "What\u2019s New in Avogadro 2": [[236, "whats-new-in-avogadro-2"]], "Viewing Molecular Orbitals": [[234, "viewing-molecular-orbitals"]], "Configure": [[234, "configure"]], "Release Notes v1.96.0": [[246, "release-notes-v1-96-0"]], "\ud83d\ude80 Performance Fixes": [[246, "performance-fixes"]], "Release Notes v1.97.0": [[247, "release-notes-v1-97-0"]], "Highlights (tldr)": [[247, "highlights-tldr"]], "Inserting Atoms with Specific Geometry": [[229, "inserting-atoms-with-specific-geometry"]], "Attaching Ligands": [[229, "attaching-ligands"]], "Attaching Functional Groups": [[229, "attaching-functional-groups"]], "Creating New Ligands": [[229, "creating-new-ligands"]], "Creating New Haptic Ligands": [[229, "creating-new-haptic-ligands"]], "Tutorials": [[230, "tutorials"], [230, null]], "Measure Tool": [[226, "measure-tool"]], "Naming a Molecule": [[231, "naming-a-molecule"]], "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"]], "Coloring Part of a Molecules": [[198, "coloring-part-of-a-molecules"]], "Hemoglobin": [[198, "hemoglobin"]], "Select by Residue": [[198, "select-by-residue"]], "Select by Element": [[198, "select-by-element"]], "VTK Classes": [[178, "vtk-classes"]], "Reducing Crystals to a Primitive Unit Cell": [[187, "reducing-crystals-to-a-primitive-unit-cell"]], "Building Materials": [[185, "building-materials"], [185, null]], "Building Carbon Nanotubes": [[191, "building-carbon-nanotubes"]], "Scaling Crystal Cell Volume": [[188, "scaling-crystal-cell-volume"]], "Importing Molecules by Name": [[195, "importing-molecules-by-name"]], "Building with SMILES": [[193, "building-with-smiles"]], "Insert Molecular Fragments": [[197, "insert-molecular-fragments"]], "Building Molecules": [[196, "building-molecules"], [196, null]], "Building a Polymer Unit Cell": [[183, "building-a-polymer-unit-cell"]], "Building a Supercell": [[189, "building-a-supercell"]], "Creating a Surface": [[189, "creating-a-surface"]], "Perceiving Crystall Symmetry": [[184, "perceiving-crystall-symmetry"]], "Open a Crystal File": [[184, "open-a-crystal-file"]], "Making a Crystal Surface Slab": [[182, "making-a-crystal-surface-slab"]], "Import the appropriate crystal structure.": [[182, "import-the-appropriate-crystal-structure"]], "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"]], "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 DNA or RNA": [[192, "building-dna-or-rna"]], "Different Display Styles": [[199, "different-display-styles"]], "Locating Display Types": [[199, "locating-display-types"]], "Axes": [[199, "axes"]], "Ball and Stick": [[199, "ball-and-stick"]], "Cartoon": [[199, "cartoon"]], "Dipole": [[199, "dipole"]], "Force": [[199, "force"]], "Hydrogen Bond": [[199, "hydrogen-bond"]], "Label": [[199, "label"]], "Polygon": [[199, "polygon"]], "Ribbon": [[199, "ribbon"]], "Ring": [[199, "ring"]], "Stick": [[199, "stick"]], "Surfaces": [[199, "surfaces"]], "Van der Waals Spheres": [[199, "van-der-waals-spheres"]], "Wireframe": [[199, "wireframe"]], "Building a Peptide": [[190, "building-a-peptide"]], "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"]], "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"]], "Script Plugins": [[175, "script-plugins"], [162, "script-plugins"]], "Table of contents": [[181, "table-of-contents"]], "Avogadro: Molecular Editor and Visualization": [[180, "avogadro-molecular-editor-and-visualization"]], "Class Avogadro::Rendering::AmbientOcclusionSphereGeometry": [[116, "class-avogadro-rendering-ambientocclusionspheregeometry"]], "Class Avogadro::QuantumIO::MopacAux": [[113, "class-avogadro-quantumio-mopacaux"]], "Class Avogadro::QtGui::ViewFactory": [[103, "class-avogadro-qtgui-viewfactory"]], "Class Avogadro::Rendering::ArrowGeometry": [[117, "class-avogadro-rendering-arrowgeometry"]], "Class Avogadro::QtGui::ToolPluginFactory": [[102, "class-avogadro-qtgui-toolpluginfactory"]], "Class Avogadro::QuantumIO::GAMESSUSOutput": [[107, "class-avogadro-quantumio-gamessusoutput"]], "Class Avogadro::QuantumIO::GUKBasisSet": [[108, "class-avogadro-quantumio-gukbasisset"]], "Class Avogadro::QuantumIO::GamessukOut": [[109, "class-avogadro-quantumio-gamessukout"]], "Class Avogadro::QuantumIO::GaussianFchk": [[111, "class-avogadro-quantumio-gaussianfchk"]], "Class Avogadro::Rendering::Camera": [[119, "class-avogadro-rendering-camera"]], "Class Avogadro::Rendering::GLRenderVisitor": [[123, "class-avogadro-rendering-glrendervisitor"]], "Class Avogadro::QtOpenGL::ActiveObjects": [[104, "class-avogadro-qtopengl-activeobjects"]], "Class Avogadro::QtGui::ToolPlugin": [[101, "class-avogadro-qtgui-toolplugin"]], "Class Avogadro::QuantumIO::GaussianCube": [[110, "class-avogadro-quantumio-gaussiancube"]], "Class Avogadro::Rendering::GLRenderer": [[124, "class-avogadro-rendering-glrenderer"]], "Class Avogadro::Rendering::Drawable": [[122, "class-avogadro-rendering-drawable"]], "Class Avogadro::Rendering::BufferObject": [[118, "class-avogadro-rendering-bufferobject"]], "Class Avogadro::QtGui::ScriptLoader": [[100, "class-avogadro-qtgui-scriptloader"]], "Class Avogadro::QuantumIO::NWChemJson": [[114, "class-avogadro-quantumio-nwchemjson"]], "Class Avogadro::QtOpenGL::GLWidget": [[105, "class-avogadro-qtopengl-glwidget"]], "Class Avogadro::QuantumIO::NWChemLog": [[115, "class-avogadro-quantumio-nwchemlog"]], "Class Avogadro::QtOpenGL::QtTextRenderStrategy": [[106, "class-avogadro-qtopengl-qttextrenderstrategy"]], "Class Avogadro::Rendering::CylinderGeometry": [[121, "class-avogadro-rendering-cylindergeometry"]], "Class Avogadro::Rendering::Cylinder": [[120, "class-avogadro-rendering-cylinder"]], "Class Avogadro::QuantumIO::MoldenFile": [[112, "class-avogadro-quantumio-moldenfile"]], "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"]], "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"]], "Class vtkAvogadroActor": [[159, "class-vtkavogadroactor"]], "Class Avogadro::TypeTraits< unsigned char >": [[154, "class-avogadro-typetraits-unsigned-char"]], "MoleQueue Classes": [[164, "molequeue-classes"]], "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"]], "Class Avogadro::TypeTraits< unsigned int >": [[155, "class-avogadro-typetraits-unsigned-int"]], "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"]], "Class Avogadro::TypeTraits< int >": [[152, "class-avogadro-typetraits-int"]], "Rendering Classes": [[166, "rendering-classes"]], "Avogadro Remote Procedure Call (RPC)": [[167, "avogadro-remote-procedure-call-rpc"]], "RPC Protocol": [[167, "rpc-protocol"]], "Methods": [[167, "methods"]], "Develop": [[162, "develop"]], "External Scripting": [[162, "external-scripting"]], "Libraries": [[162, "libraries"]], "Main Classes": [[162, "main-classes"]], "Class Avogadro::TypeTraits< unsigned short >": [[156, 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    \ No newline at end of file