Recipe: SegData w Small Name

created by Mike Cassidy

Profile

• Name: SegData w Small Name
• ID: 34260
• Shared with: Public
• Parent: None
• Children:
  • SegData w Small Name v1.1
• Created on: October 22, 2011 at 21:28 PM UTC
• Updated on: October 22, 2011 at 21:28 PM UTC
• Description:

  Small Name added

Code

--Segment Data with Small Name
segCnt = structure.GetCount()

function swop(this)
    segName = schains[this]
    --print(segName, this)
end
schains = {}
s = {}

schains= {
   a = "Ala", 
   b = "Asx", 
   c = "Cys",
   d = "Asp",
   e = "Glu",
   f = "Phe",
   g = "Gly",
   h = "His",
   i = "Ile",
   j = "Xle", 
   k = "Lys",
   l = "Leu",
   m = "Met",
   n = "Asn",
   o = "Pyl", 
   p = "Pro",
   q = "Gln",
   r = "Arg",
   s = "Ser",
   t = "The",
   u = "Sec", 
   v = "Val",
   w = "Trp",
   x = "Xaa",
   y = "Tyr",
   z = "Glx" 
}

for i = 1, segCnt do 
    snaps = rotamer.GetCount(i)
    segScore = current.GetSegmentEnergyScore(i)
    segScore1 = current.GetSegmentEnergySubscore(i,"clashing")
    segScore2 = current.GetSegmentEnergySubscore (i, "packing" )   
    segFreeze = freeze.IsFrozen(i)
    segMutant = structure.IsMutable(i)
    segName =  structure.GetAminoAcid(i)

   swop(segName)
    
    s [i] = {i, snaps, segScore, segScore2, segFreeze, segMutant, segName}
    
   for j = 1, 7 do
       print(s[i][j])
   end
    
    print(" ")

 --print(i, segName, snaps,  segScore, segScore1, segScore2,  segFreeze, segMutant)

end

Comments

[Mike Cassidy]

At the moment it retrieves:

Segment number
Number of positions of side chain
Score of seg
Clashing score
Packing score
If the seg is frozen
If the seg is a Mutant
The small name of the seg - three letter name.

The only reason I gathered packing and clashing was to make sure I could get at all the information you receive when you tab a seg.