Crate chemfiles_sys [−] [src]

Structs

chfl_match_t

Enums

CHFL_ATOM
CHFL_CELL
CHFL_FRAME
CHFL_SELECTION
CHFL_TOPOLOGY
CHFL_TRAJECTORY

Constants

CHFL_ATOM_COARSE_GRAINED
CHFL_ATOM_DUMMY
CHFL_ATOM_ELEMENT
CHFL_ATOM_UNDEFINED
CHFL_CELL_INFINITE
CHFL_CELL_ORTHORHOMBIC
CHFL_CELL_TRICLINIC
CHFL_CXX_ERROR
CHFL_FILE_ERROR
CHFL_FORMAT_ERROR
CHFL_GENERIC_ERROR
CHFL_LOG_DEBUG
CHFL_LOG_ERROR
CHFL_LOG_INFO
CHFL_LOG_WARNING
CHFL_MEMORY_ERROR
CHFL_SELECTION_ERROR
CHFL_SUCCESS

Functions

chfl_atom
chfl_atom_atomic_number
chfl_atom_charge
chfl_atom_covalent_radius
chfl_atom_free
chfl_atom_from_frame
chfl_atom_from_topology
chfl_atom_full_name
chfl_atom_mass
chfl_atom_name
chfl_atom_set_charge
chfl_atom_set_mass
chfl_atom_set_name
chfl_atom_set_type
chfl_atom_type
chfl_atom_vdw_radius
chfl_cell
chfl_cell_angles
chfl_cell_free
chfl_cell_from_frame
chfl_cell_lengths
chfl_cell_matrix
chfl_cell_set_angles
chfl_cell_set_lengths
chfl_cell_set_type
chfl_cell_triclinic
chfl_cell_type
chfl_cell_volume
chfl_clear_errors
chfl_frame
chfl_frame_add_velocities
chfl_frame_atoms_count
chfl_frame_free
chfl_frame_guess_topology
chfl_frame_has_velocities
chfl_frame_positions
chfl_frame_resize
chfl_frame_set_cell
chfl_frame_set_step
chfl_frame_set_topology
chfl_frame_step
chfl_frame_velocities
chfl_last_error
chfl_log_callback
chfl_log_silent
chfl_log_stderr
chfl_log_stdout
chfl_logfile
chfl_loglevel
chfl_selection
chfl_selection_evalutate
chfl_selection_free
chfl_selection_matches
chfl_selection_size
chfl_set_loglevel
chfl_strerror
chfl_topology
chfl_topology_add_bond
chfl_topology_angles
chfl_topology_angles_count
chfl_topology_append
chfl_topology_atoms_count
chfl_topology_bonds
chfl_topology_bonds_count
chfl_topology_dihedrals
chfl_topology_dihedrals_count
chfl_topology_free
chfl_topology_from_frame
chfl_topology_isangle
chfl_topology_isbond
chfl_topology_isdihedral
chfl_topology_remove
chfl_topology_remove_bond
chfl_trajectory_close
chfl_trajectory_nsteps
chfl_trajectory_open
chfl_trajectory_read
chfl_trajectory_read_step
chfl_trajectory_set_cell
chfl_trajectory_set_topology
chfl_trajectory_set_topology_file
chfl_trajectory_set_topology_with_format
chfl_trajectory_sync
chfl_trajectory_with_format
chfl_trajectory_write
chfl_version

Type Definitions

CHFL_ATOM_TYPES
CHFL_CELL_TYPES
CHFL_LOG_LEVEL
CHFL_STATUS
c_bool
chfl_logging_callback_t