Index

C

chemfiles::add_configuration (C++ function) chemfiles::AmberNetCDFFormat (C++ class) chemfiles::Angle (C++ class) chemfiles::Angle::Angle (C++ function) chemfiles::Angle::operator[] (C++ function) chemfiles::Atom (C++ class) chemfiles::Atom::Atom (C++ function), [1] chemfiles::Atom::atomic_number (C++ function) chemfiles::Atom::charge (C++ function) chemfiles::Atom::covalent_radius (C++ function) chemfiles::Atom::full_name (C++ function) chemfiles::Atom::get (C++ function), [1] chemfiles::Atom::mass (C++ function) chemfiles::Atom::name (C++ function) chemfiles::Atom::properties (C++ function) chemfiles::Atom::set (C++ function) chemfiles::Atom::set_charge (C++ function) chemfiles::Atom::set_mass (C++ function) chemfiles::Atom::set_name (C++ function) chemfiles::Atom::set_type (C++ function) chemfiles::Atom::type (C++ function) chemfiles::Atom::vdw_radius (C++ function) chemfiles::Bond (C++ class) chemfiles::Bond::Bond (C++ function) chemfiles::Bond::BondOrder (C++ enum) chemfiles::Bond::BondOrder::AMIDE (C++ enumerator) chemfiles::Bond::BondOrder::AROMATIC (C++ enumerator) chemfiles::Bond::BondOrder::DATIVE_L (C++ enumerator) chemfiles::Bond::BondOrder::DATIVE_R (C++ enumerator) chemfiles::Bond::BondOrder::DOUBLE (C++ enumerator) chemfiles::Bond::BondOrder::DOWN (C++ enumerator) chemfiles::Bond::BondOrder::QUADRUPLE (C++ enumerator) chemfiles::Bond::BondOrder::QUINTUPLET (C++ enumerator) chemfiles::Bond::BondOrder::SINGLE (C++ enumerator) chemfiles::Bond::BondOrder::TRIPLE (C++ enumerator) chemfiles::Bond::BondOrder::UNKNOWN (C++ enumerator) chemfiles::Bond::BondOrder::UP (C++ enumerator) chemfiles::Bond::operator[] (C++ function) chemfiles::CIFFormat (C++ class) chemfiles::CMLFormat (C++ class) chemfiles::ConfigurationError (C++ struct) chemfiles::cross (C++ function) chemfiles::CSSRFormat (C++ class) chemfiles::Dihedral (C++ class) chemfiles::Dihedral::Dihedral (C++ function) chemfiles::Dihedral::operator[] (C++ function) chemfiles::dot (C++ function) chemfiles::Error (C++ struct) chemfiles::File (C++ class) chemfiles::File::Compression (C++ enum) chemfiles::File::compression (C++ function) chemfiles::File::Compression::BZIP2 (C++ enumerator) chemfiles::File::Compression::DEFAULT (C++ enumerator) chemfiles::File::Compression::GZIP (C++ enumerator) chemfiles::File::Compression::LZMA (C++ enumerator) chemfiles::File::Mode (C++ enum) chemfiles::File::mode (C++ function) chemfiles::File::Mode::APPEND (C++ enumerator) chemfiles::File::Mode::READ (C++ enumerator) chemfiles::File::Mode::WRITE (C++ enumerator) chemfiles::File::path (C++ function) chemfiles::FileError (C++ struct) chemfiles::Format (C++ class) chemfiles::Format::nsteps (C++ function) chemfiles::Format::read (C++ function) chemfiles::Format::read_step (C++ function) chemfiles::Format::write (C++ function) chemfiles::format_metadata (C++ function) chemfiles::FormatError (C++ struct) chemfiles::FormatFactory (C++ class) chemfiles::FormatFactory::add_format (C++ function), [1] chemfiles::FormatFactory::extension (C++ function) chemfiles::FormatFactory::formats (C++ function) chemfiles::FormatFactory::get (C++ function) chemfiles::FormatFactory::memory_stream (C++ function) chemfiles::FormatFactory::name (C++ function) chemfiles::FormatMetadata (C++ class) chemfiles::FormatMetadata::atoms (C++ member) chemfiles::FormatMetadata::bonds (C++ member) chemfiles::FormatMetadata::description (C++ member) chemfiles::FormatMetadata::extension (C++ member) chemfiles::FormatMetadata::memory (C++ member) chemfiles::FormatMetadata::name (C++ member) chemfiles::FormatMetadata::positions (C++ member) chemfiles::FormatMetadata::read (C++ member) chemfiles::FormatMetadata::reference (C++ member) chemfiles::FormatMetadata::residues (C++ member) chemfiles::FormatMetadata::unit_cell (C++ member) chemfiles::FormatMetadata::velocities (C++ member) chemfiles::FormatMetadata::write (C++ member) chemfiles::formats_list (C++ function) chemfiles::Frame (C++ class) chemfiles::Frame::add_atom (C++ function) chemfiles::Frame::add_bond (C++ function) chemfiles::Frame::add_residue (C++ function) chemfiles::Frame::add_velocities (C++ function) chemfiles::Frame::angle (C++ function) chemfiles::Frame::cell (C++ function), [1] chemfiles::Frame::clear_bonds (C++ function) chemfiles::Frame::clone (C++ function) chemfiles::Frame::dihedral (C++ function) chemfiles::Frame::distance (C++ function) chemfiles::Frame::Frame (C++ function) chemfiles::Frame::get (C++ function), [1] chemfiles::Frame::guess_bonds (C++ function) chemfiles::Frame::operator[] (C++ function), [1] chemfiles::Frame::out_of_plane (C++ function) chemfiles::Frame::positions (C++ function), [1] chemfiles::Frame::properties (C++ function) chemfiles::Frame::remove (C++ function) chemfiles::Frame::remove_bond (C++ function) chemfiles::Frame::reserve (C++ function) chemfiles::Frame::resize (C++ function) chemfiles::Frame::set (C++ function) chemfiles::Frame::set_cell (C++ function) chemfiles::Frame::set_step (C++ function) chemfiles::Frame::set_topology (C++ function) chemfiles::Frame::size (C++ function) chemfiles::Frame::step (C++ function) chemfiles::Frame::topology (C++ function) chemfiles::Frame::velocities (C++ function), [1] chemfiles::GROFormat (C++ class) chemfiles::GzFile (C++ class) chemfiles::GzFile::clear (C++ function) chemfiles::GzFile::GzFile (C++ function) chemfiles::GzFile::read (C++ function) chemfiles::GzFile::seek (C++ function) chemfiles::GzFile::write (C++ function) chemfiles::Improper (C++ class) chemfiles::Improper::Improper (C++ function) chemfiles::Improper::operator[] (C++ function) chemfiles::LAMMPSDataFormat (C++ class) chemfiles::Match (C++ class) chemfiles::Match::MAX_MATCH_SIZE (C++ member) chemfiles::Match::operator[] (C++ function) chemfiles::Match::size (C++ function) chemfiles::Matrix3D (C++ class) chemfiles::Matrix3D::determinant (C++ function) chemfiles::Matrix3D::invert (C++ function) chemfiles::Matrix3D::Matrix3D (C++ function) chemfiles::Matrix3D::operator*= (C++ function) chemfiles::Matrix3D::operator+= (C++ function) chemfiles::Matrix3D::operator-= (C++ function) chemfiles::Matrix3D::operator/= (C++ function) chemfiles::Matrix3D::transpose (C++ function) chemfiles::Matrix3D::unit (C++ function) chemfiles::Matrix3D::zero (C++ function) chemfiles::MemoryError (C++ struct) chemfiles::mmCIFFormat (C++ class) chemfiles::MMTFFormat (C++ class) chemfiles::MOL2Format (C++ class) chemfiles::Molfile (C++ class) chemfiles::MolfileFormat (C++ enum) chemfiles::MolfileFormat::DCD (C++ enumerator) chemfiles::MolfileFormat::LAMMPS (C++ enumerator) chemfiles::MolfileFormat::MOLDEN (C++ enumerator) chemfiles::MolfileFormat::TRJ (C++ enumerator) chemfiles::NcFile (C++ class) chemfiles::NcFile::add_dimension (C++ function) chemfiles::NcFile::add_global_attribute (C++ function) chemfiles::NcFile::add_variable (C++ function) chemfiles::NcFile::dimension (C++ function) chemfiles::NcFile::global_attribute (C++ function) chemfiles::NcFile::nc_mode (C++ function) chemfiles::NcFile::NcMode (C++ enum) chemfiles::NcFile::NcMode::DATA (C++ enumerator) chemfiles::NcFile::NcMode::DEFINE (C++ enumerator) chemfiles::NcFile::netcdf_id (C++ function) chemfiles::NcFile::optional_dimension (C++ function) chemfiles::NcFile::set_nc_mode (C++ function) chemfiles::NcFile::variable (C++ function) chemfiles::NcFile::variable_exists (C++ function) chemfiles::optional (C++ class) chemfiles::OutOfBounds (C++ struct) chemfiles::PDBFormat (C++ class) chemfiles::PlainFile (C++ class) chemfiles::PlainFile::clear (C++ function) chemfiles::PlainFile::PlainFile (C++ function) chemfiles::PlainFile::read (C++ function) chemfiles::PlainFile::seek (C++ function) chemfiles::PlainFile::write (C++ function) chemfiles::Property (C++ class) chemfiles::Property::as_bool (C++ function) chemfiles::Property::as_double (C++ function) chemfiles::Property::as_string (C++ function) chemfiles::Property::as_vector3d (C++ function) chemfiles::Property::Kind (C++ enum) chemfiles::Property::kind (C++ function) chemfiles::Property::Kind::BOOL (C++ enumerator) chemfiles::Property::Kind::DOUBLE (C++ enumerator) chemfiles::Property::Kind::STRING (C++ enumerator) chemfiles::Property::Kind::VECTOR3D (C++ enumerator) chemfiles::Property::kind_as_string (C++ function) chemfiles::Property::Property (C++ function), [1], [2], [3], [4], [5], [6], [7], [8], [9], [10] chemfiles::PropertyError (C++ struct) chemfiles::Residue (C++ class) chemfiles::Residue::add_atom (C++ function) chemfiles::Residue::contains (C++ function) chemfiles::Residue::get (C++ function), [1] chemfiles::Residue::id (C++ function) chemfiles::Residue::name (C++ function) chemfiles::Residue::properties (C++ function) chemfiles::Residue::Residue (C++ function), [1] chemfiles::Residue::set (C++ function) chemfiles::Residue::size (C++ function) chemfiles::SDFFormat (C++ class) chemfiles::Selection (C++ class) chemfiles::Selection::evaluate (C++ function) chemfiles::Selection::list (C++ function) chemfiles::Selection::Selection (C++ function) chemfiles::Selection::size (C++ function) chemfiles::Selection::string (C++ function) chemfiles::SelectionError (C++ struct) chemfiles::set_warning_callback (C++ function) chemfiles::SMIFormat (C++ class) chemfiles::span (C++ class) chemfiles::TextFile (C++ class) chemfiles::TextFile::clear (C++ function) chemfiles::TextFile::eof (C++ function) chemfiles::TextFile::print (C++ function) chemfiles::TextFile::readall (C++ function) chemfiles::TextFile::readline (C++ function) chemfiles::TextFile::rewind (C++ function) chemfiles::TextFile::seekpos (C++ function) chemfiles::TextFile::tellpos (C++ function) chemfiles::TextFile::TextFile (C++ function), [1] chemfiles::TextFormat (C++ class) chemfiles::TextFormat::forward (C++ function) chemfiles::TextFormat::nsteps (C++ function) chemfiles::TextFormat::read (C++ function) chemfiles::TextFormat::read_step (C++ function) chemfiles::TextFormat::write (C++ function) chemfiles::TinkerFormat (C++ class) chemfiles::TNGFile (C++ class) chemfiles::TNGFormat (C++ class) chemfiles::Topology (C++ class) chemfiles::Topology::add_atom (C++ function) chemfiles::Topology::add_bond (C++ function) chemfiles::Topology::add_residue (C++ function) chemfiles::Topology::angles (C++ function) chemfiles::Topology::are_linked (C++ function) chemfiles::Topology::bond_order (C++ function) chemfiles::Topology::bond_orders (C++ function) chemfiles::Topology::bonds (C++ function) chemfiles::Topology::clear_bonds (C++ function) chemfiles::Topology::dihedrals (C++ function) chemfiles::Topology::impropers (C++ function)

chemfiles::Topology::operator[] (C++ function), [1] chemfiles::Topology::remove (C++ function) chemfiles::Topology::remove_bond (C++ function) chemfiles::Topology::reserve (C++ function) chemfiles::Topology::residue (C++ function) chemfiles::Topology::residue_for_atom (C++ function) chemfiles::Topology::residues (C++ function) chemfiles::Topology::resize (C++ function) chemfiles::Topology::size (C++ function) chemfiles::Topology::Topology (C++ function) chemfiles::Trajectory (C++ class) chemfiles::Trajectory::close (C++ function) chemfiles::Trajectory::done (C++ function) chemfiles::Trajectory::memory_buffer (C++ function) chemfiles::Trajectory::memory_reader (C++ function) chemfiles::Trajectory::memory_writer (C++ function) chemfiles::Trajectory::nsteps (C++ function) chemfiles::Trajectory::path (C++ function) chemfiles::Trajectory::read (C++ function) chemfiles::Trajectory::read_step (C++ function) chemfiles::Trajectory::set_cell (C++ function) chemfiles::Trajectory::set_topology (C++ function), [1] chemfiles::Trajectory::Trajectory (C++ function) chemfiles::Trajectory::write (C++ function) chemfiles::TRRFormat (C++ class) chemfiles::UnitCell (C++ class) chemfiles::UnitCell::angles (C++ function) chemfiles::UnitCell::CellShape (C++ enum) chemfiles::UnitCell::CellShape::INFINITE (C++ enumerator) chemfiles::UnitCell::CellShape::ORTHORHOMBIC (C++ enumerator) chemfiles::UnitCell::CellShape::TRICLINIC (C++ enumerator) chemfiles::UnitCell::lengths (C++ function) chemfiles::UnitCell::matrix (C++ function) chemfiles::UnitCell::set_angles (C++ function) chemfiles::UnitCell::set_lengths (C++ function) chemfiles::UnitCell::set_shape (C++ function) chemfiles::UnitCell::shape (C++ function) chemfiles::UnitCell::UnitCell (C++ function), [1], [2], [3] chemfiles::UnitCell::volume (C++ function) chemfiles::UnitCell::wrap (C++ function) chemfiles::Vector3D (C++ class) chemfiles::Vector3D::norm (C++ function) chemfiles::Vector3D::operator*= (C++ function) chemfiles::Vector3D::operator+= (C++ function) chemfiles::Vector3D::operator-= (C++ function) chemfiles::Vector3D::operator/= (C++ function) chemfiles::Vector3D::Vector3D (C++ function), [1] chemfiles::warning_callback_t (C++ type) chemfiles::XDRFile (C++ class) chemfiles::XDRFile::natoms (C++ function) chemfiles::XDRFile::nframes (C++ function) chemfiles::XDRFile::offset (C++ function) chemfiles::XDRFile::set_natoms (C++ function) chemfiles::XDRFile::Variants (C++ enum) chemfiles::XDRFile::Variants::TRR (C++ enumerator) chemfiles::XDRFile::Variants::XTC (C++ enumerator) chemfiles::XTCFormat (C++ class) chemfiles::XYZFormat (C++ class) chemfiles::XzFile (C++ class) chemfiles::XzFile::clear (C++ function) chemfiles::XzFile::read (C++ function) chemfiles::XzFile::seek (C++ function) chemfiles::XzFile::write (C++ function) chemfiles::XzFile::XzFile (C++ function) CHEMFILES_VERSION (C macro) CHEMFILES_VERSION_MAJOR (C macro) CHEMFILES_VERSION_MINOR (C macro) CHEMFILES_VERSION_PATCH (C macro) chfl_add_configuration (C++ function) chfl_atom (C++ function) CHFL_ATOM (C++ type) chfl_atom_atomic_number (C++ function) chfl_atom_charge (C++ function) chfl_atom_copy (C++ function) chfl_atom_covalent_radius (C++ function) chfl_atom_from_frame (C++ function) chfl_atom_from_topology (C++ function) chfl_atom_full_name (C++ function) chfl_atom_get_property (C++ function) chfl_atom_list_properties (C++ function) chfl_atom_mass (C++ function) chfl_atom_name (C++ function) chfl_atom_properties_count (C++ function) chfl_atom_set_charge (C++ function) chfl_atom_set_mass (C++ function) chfl_atom_set_name (C++ function) chfl_atom_set_property (C++ function) chfl_atom_set_type (C++ function) chfl_atom_type (C++ function) chfl_atom_vdw_radius (C++ function) chfl_cell (C++ function) CHFL_CELL (C++ type) chfl_cell_angles (C++ function) chfl_cell_copy (C++ function) chfl_cell_from_frame (C++ function) chfl_cell_from_matrix (C++ function) chfl_cell_lengths (C++ function) chfl_cell_matrix (C++ function) chfl_cell_set_angles (C++ function) chfl_cell_set_lengths (C++ function) chfl_cell_set_shape (C++ function) chfl_cell_shape (C++ function) chfl_cell_volume (C++ function) chfl_cell_wrap (C++ function) chfl_cellshape (C++ enum) chfl_cellshape::CHFL_CELL_INFINITE (C++ enumerator) chfl_cellshape::CHFL_CELL_ORTHORHOMBIC (C++ enumerator) chfl_cellshape::CHFL_CELL_TRICLINIC (C++ enumerator) chfl_clear_errors (C++ function) chfl_format_metadata (C++ struct) chfl_format_metadata::atoms (C++ member) chfl_format_metadata::bonds (C++ member) chfl_format_metadata::description (C++ member) chfl_format_metadata::extension (C++ member) chfl_format_metadata::memory (C++ member) chfl_format_metadata::name (C++ member) chfl_format_metadata::positions (C++ member) chfl_format_metadata::read (C++ member) chfl_format_metadata::reference (C++ member) chfl_format_metadata::residues (C++ member) chfl_format_metadata::unit_cell (C++ member) chfl_format_metadata::velocities (C++ member) chfl_format_metadata::write (C++ member) chfl_formats_list (C++ function) chfl_frame (C++ function) CHFL_FRAME (C++ type) chfl_frame_add_atom (C++ function) chfl_frame_add_bond (C++ function) chfl_frame_add_residue (C++ function) chfl_frame_add_velocities (C++ function) chfl_frame_angle (C++ function) chfl_frame_atoms_count (C++ function) chfl_frame_bond_with_order (C++ function) chfl_frame_clear_bonds (C++ function) chfl_frame_copy (C++ function) chfl_frame_dihedral (C++ function) chfl_frame_distance (C++ function) chfl_frame_get_property (C++ function) chfl_frame_guess_bonds (C++ function) chfl_frame_has_velocities (C++ function) chfl_frame_list_properties (C++ function) chfl_frame_out_of_plane (C++ function) chfl_frame_positions (C++ function) chfl_frame_properties_count (C++ function) chfl_frame_remove (C++ function) chfl_frame_remove_bond (C++ function) chfl_frame_resize (C++ function) chfl_frame_set_cell (C++ function) chfl_frame_set_property (C++ function) chfl_frame_set_step (C++ function) chfl_frame_set_topology (C++ function) chfl_frame_step (C++ function) chfl_frame_velocities (C++ function) chfl_free (C++ function) chfl_last_error (C++ function) chfl_match (C++ struct) chfl_match::atoms (C++ member) chfl_match::size (C++ member) CHFL_MAX_SELECTION_SIZE (C macro) CHFL_PROPERTY (C++ type) chfl_property_bool (C++ function) chfl_property_double (C++ function) chfl_property_get_bool (C++ function) chfl_property_get_double (C++ function) chfl_property_get_kind (C++ function) chfl_property_get_string (C++ function) chfl_property_get_vector3d (C++ function) chfl_property_string (C++ function) chfl_property_vector3d (C++ function) chfl_residue (C++ function) CHFL_RESIDUE (C++ type) chfl_residue_add_atom (C++ function) chfl_residue_atoms (C++ function) chfl_residue_atoms_count (C++ function) chfl_residue_contains (C++ function) chfl_residue_copy (C++ function) chfl_residue_for_atom (C++ function) chfl_residue_from_topology (C++ function) chfl_residue_get_property (C++ function) chfl_residue_id (C++ function) chfl_residue_list_properties (C++ function) chfl_residue_name (C++ function) chfl_residue_properties_count (C++ function) chfl_residue_set_property (C++ function) chfl_residue_with_id (C++ function) chfl_selection (C++ function) CHFL_SELECTION (C++ type) chfl_selection_copy (C++ function) chfl_selection_evaluate (C++ function) chfl_selection_matches (C++ function) chfl_selection_size (C++ function) chfl_selection_string (C++ function) chfl_set_warning_callback (C++ function) chfl_status (C++ enum) chfl_status::CHFL_CONFIGURATION_ERROR (C++ enumerator) chfl_status::CHFL_CXX_ERROR (C++ enumerator) chfl_status::CHFL_FILE_ERROR (C++ enumerator) chfl_status::CHFL_FORMAT_ERROR (C++ enumerator) chfl_status::CHFL_GENERIC_ERROR (C++ enumerator) chfl_status::CHFL_MEMORY_ERROR (C++ enumerator) chfl_status::CHFL_OUT_OF_BOUNDS (C++ enumerator) chfl_status::CHFL_PROPERTY_ERROR (C++ enumerator) chfl_status::CHFL_SELECTION_ERROR (C++ enumerator) chfl_status::CHFL_SUCCESS (C++ enumerator) chfl_topology (C++ function) CHFL_TOPOLOGY (C++ type) chfl_topology_add_atom (C++ function) chfl_topology_add_bond (C++ function) chfl_topology_add_residue (C++ function) chfl_topology_angles (C++ function) chfl_topology_angles_count (C++ function) chfl_topology_atoms_count (C++ function) chfl_topology_bond_order (C++ function) chfl_topology_bond_orders (C++ function) chfl_topology_bond_with_order (C++ function) chfl_topology_bonds (C++ function) chfl_topology_bonds_count (C++ function) chfl_topology_clear_bonds (C++ function) chfl_topology_copy (C++ function) chfl_topology_dihedrals (C++ function) chfl_topology_dihedrals_count (C++ function) chfl_topology_from_frame (C++ function) chfl_topology_impropers (C++ function) chfl_topology_impropers_count (C++ function) chfl_topology_remove (C++ function) chfl_topology_remove_bond (C++ function) chfl_topology_residues_count (C++ function) chfl_topology_residues_linked (C++ function) chfl_topology_resize (C++ function) CHFL_TRAJECTORY (C++ type) chfl_trajectory_close (C++ function) chfl_trajectory_memory_buffer (C++ function) chfl_trajectory_memory_reader (C++ function) chfl_trajectory_memory_writer (C++ function) chfl_trajectory_nsteps (C++ function) chfl_trajectory_open (C++ function) chfl_trajectory_path (C++ function) chfl_trajectory_read (C++ function) chfl_trajectory_read_step (C++ function) chfl_trajectory_set_cell (C++ function) chfl_trajectory_set_topology (C++ function) chfl_trajectory_topology_file (C++ function) chfl_trajectory_with_format (C++ function) chfl_trajectory_write (C++ function) chfl_vector3d (C++ type) chfl_version (C++ function) chfl_warning_callback (C++ type)