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Computes the difference in a filter's value compared to the input structure

<Delta name="(&string)" upper="(1 &bool)" lower="(0 &bool)" range="(0 &Real)" filter="(&string)" unbound="(0 &bool)" jump="(see below &Int)" relax_mover="(null &string)"/>
  • upper/lower: the threshold is upper/lower? Use both if the threshold is an exact value.
  • range: how much above/below the baseline to allow?
  • filter: the name of a predefined filter for evaluation.
  • unbound: translates the partners by 10000A before evaluating the baseline and the filters. Allows evaluation of the unbound pose.
  • jump: if unbound is set, this can be used to set the jump along which to translate.
  • relax_mover: called at parse-time before setting the baseline. Useful to get the energies as low as possible (repack/min?)
  • relax_unbound: relax the unbound state w/ relax mover?
  • reference_name: use reference pose from earlier in script named in XML file
  • reference_pdb: use reference pose from disk
  • changing_baseline: reset baseline value to current value after every accept

The filter is evaluated at parse time and its internal value (through report_sm) is saved. At apply time, the filter's report_sm is called again, and the delta is evaluated.

See also