Miscelaneous functions¶

function chfl_version()¶

Get the version of the Chemfiles library.

Return:	character [len=*] :: chemfiles version

Error handling¶

function chfl_last_error()¶

Get the last error message emmited by Chemfiles.

Return:	character [len=*] :: error message for the last error

subroutine chfl_clear_errors([status])¶

Clear the last error message emmited by Chemfiles.

Options:	status [integer,optional, kind=chfl_status] :: status code of the operation. If it is not equal to `CHFL_SUCCESS`, you can learn more about the error by using `chfl_last_error`.

All chemfiles functions have an optional status argument which is an integer of kind chfl_status, and can take the following values:

integer(chfl_status) :: CHFL_SUCCESS: Status for successful operations.

integer(chfl_status) :: CHFL_MEMORY_ERROR: Status code for error concerning memory: out of memory, wrong size for pre-allocated buffers, etc.

integer(chfl_status) :: CHFL_FILE_ERROR: Status code for error concerning files: the file do not exist, the user does not have rights to open it, etc.

integer(chfl_status) :: CHFL_FORMAT_ERROR: Status code for error in file formating, i.e. for invalid files.

integer(chfl_status) :: CHFL_SELECTION_ERROR: Status code for invalid selection strings.

integer(chfl_status) :: CHFL_CONFIGURATION_ERROR: Status code for configuration files errors.

integer(chfl_status) :: CHFL_OUT_OF_BOUNDS: Status code for out of bounds indexing.

integer(chfl_status) :: CHFL_PROPERTY_ERROR: Status code for errors related to properties.

integer(chfl_status) :: CHFL_GENERIC_ERROR: Status code for any other error from Chemfiles.

integer(chfl_status) :: CHFL_CXX_ERROR: Status code for error in the C++ standard library.

Warnings¶

subroutine chfl_set_warning_callback(callback[, status])¶

Chemfiles sends warning on various events, for example invalid files or errors in the API usage. By default they are printed to the standard error stream, but you can redirect them by setting a callback to be called on each event with the event message. This function set the callback for all warning events.

Parameters:	callback [procedure,kind=chfl_warning_callback] :: warning callback
Options:	status [integer,optional, kind=chfl_status] :: status code of the operation. If it is not equal to `CHFL_SUCCESS`, you can learn more about the error by using `chfl_last_error`.

subroutine chfl_warning_callback(message)¶

Interface for the warning callback to be used with chfl_set_warning_callback.

Parameters:	message [character,len=, intent(in)*] :: The warning message

Configuration files¶

You can add more configuration file to chemfiles with chfl_add_configuration().

subroutine chfl_add_configuration(path[, status])¶

Read configuration data from the file at path.

By default, chemfiles reads configuration from any file named .chemfilesrc in the current directory or any parent directory. This function can be used to add data from another configuration file.

This function will fail if there is no file at path, or if the file is incorectly formatted. Data from the new configuration file will overwrite any existing data.

Parameters:	path [string] :: the new configuration file path
Options:	status [integer,optional, kind=chfl_status] :: status code of the operation. If it is not equal to `CHFL_SUCCESS`, you can learn more about the error by using `chfl_last_error`.