Recipe: Band Beta Carbons v0.2

created by Susume

Profile

• Name: Band Beta Carbons v0.2
• ID: 102087
• Shared with: Public
• Parent: Band Beta Carbons v0.1
• Children: None
• Created on: July 08, 2016 at 13:59 PM UTC
• Updated on: July 08, 2016 at 13:59 PM UTC
• Description:

  Adds a band between the beta carbons of two residues. If exactly two residues are selected it bands those two, or if there are not exactly two residues selected, it lets you choose two residues in dialog.

Code

--Band Beta Carbons
--v0.1 adds a band between the beta carbons of the chosen residues
--v0.2 if exactly 2 residues are selected, adds band between those without dialog

SCRIPT = "Band Beta Carbons"
VERSION = "0.2"
SegCount = structure.GetCount()
SelectedCount = 0
BCount = 0
FromRes = 0
ToRes = 0

function GetTwoSelected()
    for i = 1, SegCount do
        if selection.IsSelected(i) then
            SelectedCount = SelectedCount+1
            if SelectedCount==1 then
                FromRes = i
            elseif SelectedCount==2 then
                ToRes = i
            else
                FromRes = 0
                ToRes = 0
                return false
            end
        end
    end
    if SelectedCount==2 then return true
    else return false
    end
end

function GetParams()
    dlg = dialog.CreateDialog(SCRIPT.." "..VERSION)
    dlg.FromRes = dialog.AddSlider("From Residue:",0,0,SegCount,0)
    dlg.ToRes = dialog.AddSlider("To Residue:",0,0,SegCount,0)
    dlg.ok = dialog.AddButton("OK", 1)
    dlg.cancel = dialog.AddButton("Cancel", 0)

    if dialog.Show(dlg) > 0 then
        FromRes = dlg.FromRes.value
        ToRes = dlg.ToRes.value
        return true
    else 
        print("Dialog canceled")
        return false
    end
end

function BetaCarbon(i)
    local LastSeg = structure.GetCount()
    local BETA_CARBON = 5
    local TERMINAL_BETA = 6
    local CENTER_CARBON = 2
    local GLYCINE = "g"
    if structure.GetAminoAcid(i)==GLYCINE then
        return CENTER_CARBON
    elseif i==LastSeg then
        return TERMINAL_BETA
    else return BETA_CARBON
    end
end

function AddBetaBand()
    if FromRes~=0 and ToRes~=0 and FromRes~=ToRes then
        print("Banding from "..FromRes.." to "..ToRes)
        local b = band.AddBetweenSegments(FromRes, ToRes, BetaCarbon(FromRes), BetaCarbon(ToRes))
        if b~=0 then
            BCount = BCount+1
        end
    else 
        print("From and To must be different and non-zero")
    end
end

function Cleanup()
    print(BCount.." bands placed")
end

function Main()
    if GetTwoSelected() then
        AddBetaBand()
    elseif GetParams() then
        AddBetaBand()
    end
    Cleanup()
end

xpcall(Main, Cleanup)

Comments

[actiasluna]

Hi Susume - thanks for making this great recipe. One comment … the slider is very useful, however it's also "touchy" in that it is at least in my experience impossible to select certain residues. Do you have any tips on this? (I can use it by selecting those individual residues but the slider is SO handy for lazy folders like me.)