scripting_documentation/RosettaScripts/xsd/mover_AddSapConstraintMover

Autogenerated Tag Syntax Documentation:

A mover that adds the SapConstraint to the pose. The sap_constraint scoreterm then uses these constraints to try to match your sap_goal that you specified. A very important consideration is that all the speeds to choose from are approximations, so while the slower speeds are more precise, they are not necessarily more accurate. See "packing_correction" for more information. See this paper for more info on sap: Developability index: a rapid in silico tool for the screening of antibody aggregation propensity. Lauer, et. al. J Pharm Sci 2012

<AddSapConstraintMover name="(&string;)" sap_goal="(0 &real;)"
        penalty_per_sap="(1 &real;)" sap_lb_goal="(0 &real;)"
        packing_correction="(0 &real;)"
        full_accuracy_when_scoring="(false &bool;)" speed="(fast &string;)"
        score_selector="(true_selector &string;)"
        sap_calculate_selector="(&string;)" sasa_selector="(&string;)" />

sap_goal: The final sap value you wish for your selection to achieve. There will be a penalty if the sap is above this number.
penalty_per_sap: If the current sap value is outside the sap_goal, what penalty shall be applied for each unit of sap?
sap_lb_goal: The lowerbound on the final sap value you wish for your selection to achieve.
packing_correction: This method approximates sap during packing and it is often the case that it is wrong by a constant factor. This option allows you to adjust for this fact. After each packing trajectory, the SapConstraintHelper will output a message indicating what the algorithm thought the sap was, what it actually was, and what packing_correction you should use. Running a few trajectories should get you a good idea of what number you should place here. Setting it wrong will result in worse scoring poses.
full_accuracy_when_scoring: Debugging: Instead of using the full sap calculation when reporting scores, use instead the selected "speed" method.
speed: How fast should this calculation be during packing; faster is less precise. Choices: slow, fast, lightning. Slow uses full-atom calculations for sasa (but still uses approximate sasa). Fast and lightning assume that designable residues look like CYS for sasa calcualtions and only calculate sasa once at the start. Lightning approximates even further and treats each rotamer of an aa-type at the same position the same. Further, lightning only does the 0-clip on the whole-residue rather than at the per-atom level.
score_selector: Which residues should be included in the sap score? Optional, will default to full-pose.
sap_calculate_selector: Which residues should be present during the sap calculation? Only residues in the score_selector will have their values reported, but residues in this selector will still be assigned atom-saps which can affect the residues in score_selector. Optional, will default to score_selector.
sasa_selector: Which residues should be present during the sasa calculation? Optional, will default to sap_calculate_selector.

scripting_documentation/RosettaScripts/xsd/mover_AddSapConstraintMover_type