Procedures

ProcedureLocationProcedure TypeDescription
get_argumentstargSubroutine
get_config_filermsd_mainSubroutine
get_optionstargSubroutine
get_rmsdrmsdInterface
get_rmsdrmsd_lsInterface

Overload to allow extending the interface later

get_rmsd_versionrmsd_versionSubroutine

Getter function to retrieve mctc-rmsd version

get_variablermsd_mainSubroutine
helprmsd_mainSubroutine
is_windowsrmsd_mainFunction

Try to determine if we run on Windows and don’t have POSIX compliance around

new_argument_parsertargFunction
new_rmsd_configrmsd_configSubroutine

Create new configuration data from TOML data structure

new_rmsd_filterrmsd_filterInterface

Overloaded constructor for RMSD filters

read_config_filermsd_tomlSubroutine

Process the configuration file to a TOML data structure

read_structurermsd_mainInterface
read_structure_from_argrmsd_mainSubroutine
versionrmsd_mainSubroutine