List of all items

Structs

• chemfiles_selection::SelectionMatch
• chemfiles_selection::SelectionResult
• ffi::CAtom
• ffi::CConFrameIterator
• ffi::CFrame
• ffi::RKRConFrame
• ffi::RKRConFrameBuilder
• ffi::RKRConFrameWriter
• ffi::RKRDLManagedTensorVersioned
• ffi::RKRSelectionResult
• iterators::ConFrameIterator
• types::AtomDatum
• types::Bond
• types::ConFrame
• types::ConFrameBuilder
• types::FrameHeader
• types::PreboxHeader
• writer::ConFrameWriter

Enums

• chemfiles_import::ChemfilesImportError
• compression::Compression
• compression::FileContents
• error::ParseError
• ffi::RKRStatus

Traits

• array::Array

Functions

• array::array_from_shape
• chemfiles_import::chemfiles_enabled
• chemfiles_import::con_frame_from_trajectory_path
• chemfiles_import::con_frames_from_memory
• chemfiles_import::con_frames_from_trajectory_path
• chemfiles_selection::evaluate_selection_on_con_frame
• chemfiles_selection::parse_selection_string
• chemfiles_selection::select_atom_indices
• compression::detect_compression
• compression::detect_compression_from_extension
• compression::gzip_writer
• compression::read_file_contents
• ffi::con_frame_iterator_next
• ffi::create_writer_from_path_c
• ffi::create_writer_from_path_with_precision_c
• ffi::create_writer_gzip_c
• ffi::create_writer_gzip_with_precision_c
• ffi::free_c_frame
• ffi::free_con_frame_iterator
• ffi::free_rkr_frame
• ffi::free_rkr_frame_array
• ffi::free_rkr_frame_builder
• ffi::free_rkr_writer
• ffi::read_con_file_iterator
• ffi::rkr_con_spec_version
• ffi::rkr_frame_add_atom
• ffi::rkr_frame_add_atom_full
• ffi::rkr_frame_add_atom_with_fixed_mask
• ffi::rkr_frame_add_atom_with_forces
• ffi::rkr_frame_add_atom_with_forces_fixed_mask
• ffi::rkr_frame_add_atom_with_velocity
• ffi::rkr_frame_add_atom_with_velocity_and_forces
• ffi::rkr_frame_add_atom_with_velocity_and_forces_fixed_mask
• ffi::rkr_frame_add_atom_with_velocity_fixed_mask
• ffi::rkr_frame_atom_index_by_id
• ffi::rkr_frame_bond_at
• ffi::rkr_frame_bond_count
• ffi::rkr_frame_builder_atom_count
• ffi::rkr_frame_builder_atom_energies_data
• ffi::rkr_frame_builder_atom_energies_dlpack
• ffi::rkr_frame_builder_atom_ids_data
• ffi::rkr_frame_builder_atom_ids_dlpack
• ffi::rkr_frame_builder_build
• ffi::rkr_frame_builder_clear_atom_energy
• ffi::rkr_frame_builder_clear_atom_force
• ffi::rkr_frame_builder_clear_atom_velocity
• ffi::rkr_frame_builder_clone
• ffi::rkr_frame_builder_forces_data
• ffi::rkr_frame_builder_forces_dlpack
• ffi::rkr_frame_builder_get_atom_energy
• ffi::rkr_frame_builder_get_atom_force
• ffi::rkr_frame_builder_get_atom_mass
• ffi::rkr_frame_builder_get_atom_position
• ffi::rkr_frame_builder_get_atom_velocity
• ffi::rkr_frame_builder_masses_data
• ffi::rkr_frame_builder_masses_dlpack
• ffi::rkr_frame_builder_positions_data
• ffi::rkr_frame_builder_positions_dlpack
• ffi::rkr_frame_builder_set_atom_energies_from_flat
• ffi::rkr_frame_builder_set_atom_energy
• ffi::rkr_frame_builder_set_atom_fixed
• ffi::rkr_frame_builder_set_atom_force
• ffi::rkr_frame_builder_set_atom_id
• ffi::rkr_frame_builder_set_atom_mass
• ffi::rkr_frame_builder_set_atom_position
• ffi::rkr_frame_builder_set_atom_velocity
• ffi::rkr_frame_builder_set_energy
• ffi::rkr_frame_builder_set_forces_from_flat
• ffi::rkr_frame_builder_set_frame_index
• ffi::rkr_frame_builder_set_last_energy
• ffi::rkr_frame_builder_set_last_force
• ffi::rkr_frame_builder_set_last_velocity
• ffi::rkr_frame_builder_set_metadata_json
• ffi::rkr_frame_builder_set_neb_band
• ffi::rkr_frame_builder_set_neb_bead
• ffi::rkr_frame_builder_set_positions_from_flat
• ffi::rkr_frame_builder_set_scalar_metadata
• ffi::rkr_frame_builder_set_string_metadata
• ffi::rkr_frame_builder_set_time
• ffi::rkr_frame_builder_set_timestep
• ffi::rkr_frame_builder_velocities_data
• ffi::rkr_frame_builder_velocities_dlpack
• ffi::rkr_frame_energy
• ffi::rkr_frame_frame_index
• ffi::rkr_frame_get_header_line
• ffi::rkr_frame_get_header_line_cpp
• ffi::rkr_frame_metadata_json
• ffi::rkr_frame_neb_band
• ffi::rkr_frame_neb_bead
• ffi::rkr_frame_new
• ffi::rkr_frame_potential_type
• ffi::rkr_frame_select
• ffi::rkr_frame_spec_version
• ffi::rkr_frame_time
• ffi::rkr_frame_timestep
• ffi::rkr_frame_to_c_frame
• ffi::rkr_free_string
• ffi::rkr_has_chemfiles_support
• ffi::rkr_library_version
• ffi::rkr_read_all_frames
• ffi::rkr_read_first_frame
• ffi::rkr_selection_result_context_size
• ffi::rkr_selection_result_free
• ffi::rkr_selection_result_match_at
• ffi::rkr_selection_result_match_count
• ffi::rkr_selection_result_primary_indices
• ffi::rkr_status_message
• ffi::rkr_symbol_to_z
• ffi::rkr_writer_extend
• ffi::rkr_z_to_symbol
• helpers::atomic_number_to_symbol
• helpers::symbol_to_atomic_number
• iterators::read_all_frames
• iterators::read_first_frame
• parser::parse_declared_sections
• parser::parse_energy_section
• parser::parse_force_section
• parser::parse_frame_header
• parser::parse_line_of_n
• parser::parse_line_of_n_f64
• parser::parse_line_of_range_f64
• parser::parse_single_frame
• parser::parse_velocity_section
• parser::validate_metadata_schema
• types::bonds_to_json_value
• types::decode_fixed_bitmask
• types::encode_fixed_bitmask
• types::parse_bonds_from_metadata

Type Aliases

• types::FxHashMap

Constants

• CON_SPEC_VERSION
• VERSION
• chemfiles_import::CHEMFILES_ATOM_NAMES_KEY
• chemfiles_import::CHEMFILES_ATOM_PROPS_KEY
• chemfiles_import::CHEMFILES_ATOM_TYPES_KEY
• chemfiles_import::CHEMFILES_EXTRA_PREFIX
• ffi::RKR_CON_SPEC_VERSION
• types::SECTION_ENERGIES
• types::SECTION_FORCES
• types::SECTION_VELOCITIES
• types::meta::BONDS
• types::meta::CONVERGED
• types::meta::CONVERGENCE_ENERGY
• types::meta::CONVERGENCE_FMAX
• types::meta::CON_SPEC_VERSION
• types::meta::ENERGY
• types::meta::FMAX
• types::meta::FRAME_INDEX
• types::meta::GENERATOR
• types::meta::LATTICE_VECTORS
• types::meta::NEB_BAND
• types::meta::NEB_BEAD
• types::meta::PBC
• types::meta::POTENTIAL
• types::meta::SECTIONS
• types::meta::TIME
• types::meta::TIMESTEP
• types::meta::UNITS
• types::meta::VALIDATE