Setup (Automated Setup)

A Setup is a combination of a Method with a specific Target. Moreover, for a given method and target combintation multiple Setups can be generated (e.g., with and without the RDC-data), and can be differentiated by using labels (options: -label, -labels). Physically the information is stored in sub-directories of the target directory (e.g., for target=1ubi: target_prefix/1ubi/abrelax/standard and target_prefix/1ubi/abrelax/rdc). However, a direct interaction with these files should not be necessary. Instead, existing setups can be listed using setup_list and the details of a specific setup can be viewed using setup_display. A setup can be generated and modified using the application setup_target.

Usually setup_target modifies setups “in place”, and the modified or created setup is specified by the combination of -target, -method and -label. However, using the options -transfer_method and -transfer_label one can also specify a different setup as source from which options and files are copied before modifications are applied. For example, setup_target -target 1ubi -method abrelax -label with_rdc -transfer_label standard -rdc med1.rdc would generate a new Setup (1ubi, abrelax, with_rdc) which inherites all settings from Setup(1ubi, abrelax, standard) and additionally to the standard setup also contains RDC restraints.