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leaflet sorter now only runs on lipids within rmax
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Jesse Sandberg committed Dec 6, 2024
1 parent b092917 commit 05db489
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion TCL/polarDensity_for_DTA.tcl
Original file line number Diff line number Diff line change
Expand Up @@ -329,7 +329,8 @@ proc leaflet_detector {atsel_in head tail frame_i leaflet_sorting_algorithm} {
;# Returns the following list : [["lower" lower_leaflet_beads lower_leaflet_lipids] ["upper" upper_leaflet_beads upper_leaflet_lipids]]
proc frame_leaflet_assignment {species headname tailname lipidbeads_selstr frame_i frame_f} {
global params
set sel [ atomselect top "(($species)) and $lipidbeads_selstr" frame $frame_i]
set outer_r2 [expr $params(Rmax)**2]
set sel [ atomselect top "(($species)) and $lipidbeads_selstr and ((x*x + y*y < $outer_r2))" frame $frame_i]
set sel_num [llength [lsort -unique [$sel get resid] ] ]
set sel_resid_list [lsort -unique [$sel get resid] ]
set totals {}
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