Code
compare_with_best = true
compare_with_qs = not compare_with_best
qs_slot = 9
components = { "Backbone" ,
"Clashing" ,
"Ideality" ,
"Bonding" ,
"Packing" ,
"Hiding" ,
"Sidechain" ,
"Disulfides" ,
"Reference" }
sequence = false
residue = true
use_components = {}
sequence_data = {}
residue_data = {}
component_data = {}
threshold_value = 10
kTempQuicksaveSlot = 99
-- Amino acids.
single_letter_codes = { "g","a","v","l","i","m","f","w","p","s","t","c","y","n","q","d","e","k","r","h"}
three_letter_codes = { "Gly","Ala","Val","Leu","Ile","Met","Phe","Trp","Pro","Ser","Thr","Cys","Tyr","Asn","Gln","Asp","Glu","Lys","Arg","His"}
function aa1_to_aa3 ( k )
for j = 1, 20 do
if ( k == single_letter_codes [ j ] ) then
return three_letter_codes [ j ]
end
end
return "Unk"
end
function get_aa3 ( i )
k = structure.GetAminoAcid ( i )
for j = 1, 20 do
if ( k == single_letter_codes [ j ] ) then
return three_letter_codes [ j ]
end
end
return aa1_to_aa3 ( k )
end
function r2 ( x )
-- Round to 3 decimal places
t = 10 ^ 3
return math.floor ( x*t + 0.5 ) / t
end
function GetData ( start_idx )
if ( sequence == true ) then
for i = 1 , n_residues do
sequence_data [ i + start_idx ] = structure.GetAminoAcid ( i )
end
end
if ( residue == true ) then
for i = 1 , n_residues do
residue_data [ i + start_idx ] = current.GetSegmentEnergyScore ( i )
end
end
for k = 1 , #components do
if ( use_components [ k ] == true ) then
for i = 1 , n_residues do
component_data [ k ] [ i + start_idx ] = current.GetSegmentEnergySubscore ( i , components [ k ] )
end
end
end
end
function TotalDifferences ( nn )
start_total = 0
for i = 1 , n_residues do
start_total = start_total + nn [ i ]
end
end_total = 0
for i = 1 , n_residues do
end_total = end_total + nn [ i + n_residues ]
end
return start_total - end_total
end
function PrintData ()
if ( sequence == true ) then
print ( "" )
print ( "Mutate differences" )
print ( "" )
for i = 1 , n_residues do
if ( sequence_data [ i ] ~= sequence_data [ i + n_residues ] ) then
print ( i .. " : " .. aa1_to_aa3 ( sequence_data [ i ] ) .. " -> " .. aa1_to_aa3 ( sequence_data [ i + n_residues ] ) )
end
end
end
if ( residue == true ) then
print ( "" )
print ( "Residue differences" .. " ( total " .. r2 ( TotalDifferences ( residue_data ) ) .. " )" )
print ( "" )
for i = 1 , n_residues do
delta = residue_data [ i ] - residue_data [ i + n_residues ]
if ( math.abs ( delta ) > threshold_value ) then
print ( i .. " : " .. get_aa3 ( i ) .. " " .. r2 ( delta ) )
end
end
end
for k = 1 , #components do
if ( use_components [ k ] == true ) then
print ( "" )
print ( components [ k ] .. " differences" .. " ( total " .. r2 ( TotalDifferences ( component_data [ k ] ) ) .. " )" )
print ( "" )
for i = 1 , n_residues do
delta = component_data [ k ] [ i ] - component_data [ k ] [ i + n_residues ]
if ( math.abs ( delta ) > threshold_value ) then
print ( i .. " : " .. get_aa3 ( i ) .. " " .. r2 ( delta ) )
end
end
end
end
end
function GetParameters ()
local dlog = dialog.CreateDialog ( "Compare solutions" )
dlog.use_best = dialog.AddCheckbox ( "Compare with best" , compare_with_best )
dlog.use_qs = dialog.AddCheckbox ( "Compare with quicksave" , compare_with_qs )
dlog.qs_slot = dialog.AddSlider ( "Quicksave" , qs_slot , 1 , 99 , 0 )
dlog.div_1 = dialog.AddLabel ( "__________________________" )
dlog.sequence = dialog.AddCheckbox ( "Sequence" , sequence )
dlog.residue = dialog.AddCheckbox ( "Residue" , residue )
for i = 1 , #components do
dlog [ "comp_" .. i ] = dialog.AddCheckbox ( components [ i ] , false )
end
dlog.div_2 = dialog.AddLabel ( "__________________________" )
dlog.threshold = dialog.AddSlider ( "Threshold" , threshold_value , 0 , 100 , 1 )
dlog.ok = dialog.AddButton ( "OK" , 1 )
dlog.cancel = dialog.AddButton ( "Cancel" , 0 )
if ( dialog.Show ( dlog ) > 0 ) then
compare_with_best = dlog.use_best.value
compare_with_qs = dlog.use_qs.value
qs_slot = dlog.qs_slot.value
sequence = dlog.sequence.value
residue = dlog.residue.value
for i = 1 , #components do
use_components [ i ] = dlog [ "comp_" .. i ].value
end
threshold_value = dlog.threshold.value
return true
else
return false
end
end
function main ()
n_residues = structure.GetCount ()
if ( GetParameters () == false ) then
return -- graceful exit
end
if ( compare_with_best == compare_with_qs ) then
print ( "One and only one of the top two checkboxes should be selected" )
return
end
for i = 1 , #components do
component_data [ i ] = {}
end
GetData ( 0 )
save.Quicksave ( kTempQuicksaveSlot )
if ( compare_with_best == true ) then
absolutebest.Restore ()
else
save.Quickload ( qs_slot )
end
new_residues = structure.GetCount ()
if ( n_residues ~= new_residues ) then
print ( "Different number of residues in compared solutions" )
return
end
GetData ( n_residues )
PrintData ()
save.Quickload ( kTempQuicksaveSlot )
end
main ()
