Code
-- global variables
-- don't let any depend on functions defined below
recipename='FreezeSelectSome0'
tot=structure.GetCount() -- # of AA's in protein
-- FreezeSelectSome0 begun 103pm 12/23/15
-- last updated 12/28/15 858pm
function Main()
local bandsi,bandsf,username,scorei,scoref
local snum,smin,smax,fflag,dobb,dosc,sflag
local srng,sdir,todo,ask,runit
bandsi=band.GetCount() -- # of user-supplied bands
scorei=current.GetScore() -- initial score
username=user.GetPlayerName()
print(recipename..' begins at '..os.date()..' on puzzle ID '..puzzle.GetPuzzleID())
print(' with name '..puzzle.GetName()..',')
print(' score '..trunc3(scorei)..', '..tot..' residues, and '..bandsi..' bands.')
print(' ')
makereport()
-- default values
smin=1
smax=tot
sdir=1
fflag=0
dobb=false
dosc=false
sflag=0
runit=1
repeat -- start main loop
-- read inputs
ask=dialog.CreateDialog(recipename)
ask.Label1=dialog.AddLabel(' \nsmin & smax: process segments from smin to smax\n ')
ask.smin=dialog.AddSlider("smin: ",smin,1,tot,0)
ask.smax=dialog.AddSlider("smax: ",smax,1,tot,0)
ask.Label2=dialog.AddLabel(' \nfflag: -1=unfreeze them, 0=let them be, 1=freeze them\n ')
ask.fflag=dialog.AddSlider("fflag: ",fflag,-1,1,0)
ask.dobb=dialog.AddCheckbox("Freeze/Unfreeze their backbones",dobb)
ask.dosc=dialog.AddCheckbox("Freeze/Unfreeze their sidechains",dosc)
ask.Label4=dialog.AddLabel(' \nsflag: -1=deselect them, 0=let them be, 1=select them\n ')
ask.sflag=dialog.AddSlider("sflag: ",sflag,-1,1,0)
ask.run = dialog.AddButton("Do Above", 1)
ask.quit = dialog.AddButton("Quit Now", 0)
runit = dialog.Show(ask)
if runit==1 then -- do most of main loop
smin=ask.smin.value+0
smax=ask.smax.value+0
fflag=ask.fflag.value+0
dobb=ask.dobb.value
dosc=ask.dosc.value
sflag=ask.sflag.value+0
sdir=1 -- should increment snum from lo # to hi #
if sdir==sdir then
if smin>smax then
sdir= -1 -- should increment snum in reverse (from hi # to lo #)
end -- if smin
else
-- want smin<=smax so sdir=1 can always hold
if smin>smax then
res=smin
smin=smax
smax=res
end -- if smin
end -- if sdir
if fflag==0 then
dobb=false
dosc=false
end -- if fflag
if not (dobb or dosc) then
fflag=0
end -- if not
-- print the inputs
print('Got the following inputs by '..os.date()..':')
print(' smin='..smin..' smax='..smax..' sdir='..sdir)
print(' fflag='..fflag..' dobb='..tostring(dobb)..' dosc='..tostring(dosc))
print(' sflag='..sflag..'.')
-- execute the commands
if sflag==0 and (fflag==0 or not (dobb or dosc)) then
print('Making no changes.\n ')
else
srng=(smin..' to '..smax..'.')
if sflag==1 then -- means to select
print('Selecting '..srng)
if sflag~=sflag then
selection.SelectRange(smin,smax) -- acted oddly < 12/28/15
else
for snum=smin,smax,sdir do -- never letting sdir= -1 acted oddly < 12/28/15
selection.Select(snum)
end -- for snum
end -- if sflag
elseif sflag== -1 then -- means to deselect
print('Deselecting '..srng)
for snum=smin,smax,sdir do
selection.Deselect(snum)
end -- for snum
end -- if sflag
if dobb or dosc then
if dobb and dosc then
todo='both backbone and sidechains'
elseif dobb then
todo='backbone but not sidechains'
elseif dosc then
todo='sidechains but not backbone'
else
todo='neither backbone nor sidechains'
end -- if dobb
todo=(todo..' for '..srng)
if fflag==1 then -- means to freeze
print('Freezing '..todo)
for snum=smin,smax,sdir do
freeze.Freeze(snum,dobb,dosc)
end -- for snum
elseif fflag== -1 then -- means to unfreeze
print('Unfreezing '..todo)
for snum=smin,smax,sdir do
freeze.Unfreeze(snum,dobb,dosc)
end -- for snum
end -- if fflag
end -- if dobb or dosc
print(' ')
makereport()
end -- if sflag
end -- if runit, end of most of main loop
until runit==0 -- repeat, end of main loop
bandsf=band.GetCount() -- final # of bands
scoref=current.GetScore()
print('Ending with '..bandsf..' bands and score '..trunc3(scoref)..' at '..os.date()..'.')
end -- Main()
function makereport()
local snum,res,bbf,scf
local j100s,j10s,j1s,aa,ss
local Cs,Gs,Ps,Hs,Es,Ls
local sel,des,frbbsc,frbb,frsc,frnone
local jnk,totsel,totfbs,totfb,totfs
local totsel1,totfbb,totfsc
-- prep output
j100s={}
j10s={}
j1s={}
aa={}
ss={}
Cs={}
Gs={}
Ps={}
Hs={}
Es={}
Ls={}
sel={}
des={}
frbb={}
frsc={}
frbbsc={}
frnone={}
for snum=1,tot do
res=snum
j100s[snum]=trunc0(res/100)
res=res-100*j100s[snum]
j10s[snum]=trunc0(res/10)
res=res-10*j10s[snum]
j1s[snum]=res
aa[snum]=structure.GetAminoAcid(snum)
ss[snum]=structure.GetSecondaryStructure(snum)
Cs[snum]=0
Gs[snum]=0
Ps[snum]=0
Hs[snum]=0
Es[snum]=0
Ls[snum]=0
if aa[snum]=='c' then
Cs[snum]=1
elseif aa[snum]=='g' then
Gs[snum]=1
elseif aa[snum]=='p' then
Ps[snum]=1
end -- if aa
if ss[snum]=='H' then
Hs[snum]=1
elseif ss[snum]=='E' then
Es[snum]=1
elseif ss[snum]=='L' then
Ls[snum]=1
end -- if ss
res=selection.IsSelected(snum) -- 12/23/15 seems gives one output
if res then
sel[snum]=1
des[snum]=0
else
sel[snum]=0
des[snum]=1
end -- if res
bbf,scf=freeze.IsFrozen(snum) -- 12/26/15 seems gives two outputs
frnone[snum]=0
frbb[snum]=0
frsc[snum]=0
frbbsc[snum]=0
if bbf and scf then
frbbsc[snum]=1
elseif bbf then
frbb[snum]=1
elseif scf then
frsc[snum]=1
else
frnone[snum]=1
end -- if bbf
end -- for snum
-- output results
totsel1=selection.GetCount()
totfbb,totfsc=freeze.GetCount()
jnk=outlist(' ',j100s,1)
jnk=outlist(' ',j10s,1)
jnk=outlist(' ',j1s,1)
jnk=outlist(' aa=',aa,1)
jnk=outlist(' ss=',ss,1)
totsel=outlist('sel=',sel,1)
jnk=outlist('des=',des,1)
if totsel1~=totsel then
print(' total sel above ('..totsel..') differs from selection.GetCount() ('..totsel1..').')
end -- if totsel1
totfbs=outlist('fbs=',frbbsc,1)
totfb=outlist('fb-=',frbb,1)
totfs=outlist('f-s=',frsc,1)
jnk=outlist('f--=',frnone,1)
if totfbb~=totfbs+totfb then
print(' total bb above ('..totfbs+totfb..') differs from freeze.GetCount() ('..totfbb..').')
end -- if totfbb
if totfsc~=totfbs+totfs then
print(' total sc above ('..totfbs+totfs..') differs from freeze.GetCount() ('..totfsc..').')
end -- if totfsc
print(' ')
jnk=outlist('cys=',Cs,2)
jnk=outlist('gly=',Gs,2)
jnk=outlist('pro=',Ps,2)
jnk=outlist(' Hs=',Hs,2)
jnk=outlist(' Es=',Es,2)
jnk=outlist(' Ls=',Ls,2)
totsel=outlist('sel=',sel,2)
jnk=outlist('des=',des,2)
if totsel1~=totsel then
print(' total sel above ('..totsel..') differs from selection.GetCount() ('..totsel1..').')
end -- if totsel1
totfbs=outlist('fbs=',frbbsc,2)
totfb=outlist('fb-=',frbb,2)
totfs=outlist('f-s=',frsc,2)
jnk=outlist('f--=',frnone,2)
if totfbb~=totfbs+totfb then
print(' total bb above ('..totfbs+totfb..') differs from freeze.GetCount() ('..totfbb..').')
end -- if totfbb
if totfsc~=totfbs+totfs then
print(' total sc above ('..totfbs+totfs..') differs from freeze.GetCount() ('..totfsc..').')
end -- if totfsc
print(' ')
end -- makereport()
-- way 1 lists vals as a 0 or 1 for each amino acid
-- way 2 lists vals as groups of 1's (like 1-20 45-78 99 102-105)
-- and lists the total # of 1's in vals
function outlist(stri,vals,way)
local stro=''
local snum
local numgot=0
if way==1 then
for snum=1,tot do
stro=(stro..vals[snum])
if vals[snum]==1 then
numgot=numgot+1
end -- if vals
if snum<tot then
if snum==10*trunc0(snum/10) then
stro=(stro..'|') -- puts '|' after every 10 chars
-- but not after the final character
end -- if snum
end -- if snum
end -- for snum
stro=(stri..stro)
else -- way==2
for snum=1,tot do
if vals[snum]==1 then
numgot=numgot+1
if snum==1 then
stro=(stro..snum)
elseif vals[snum-1]==0 then
if numgot>1 then
stro=(stro..' '..snum)
else -- numgot<=1
stro=(stro..snum)
end -- if numgot
elseif snum==tot then
stro=(stro..'-'..snum)
elseif vals[snum+1]==0 then
stro=(stro..'-'..snum)
end -- if snum
end -- if vals
end -- for snum
if numgot==0 then stro='none'
elseif numgot==tot then stro='all'
end -- if numgot
stro=string.format('%s%3d=%s',stri,numgot,stro)
end -- if way
print(stro)
return numgot
end -- outlist()
-- below rounds down to 3 decimal places
function trunc3(numi)
local numo=trunc0(numi*1000)/1000
return numo
end -- trunc3()
-- below rounds val down to nearest integer
function trunc0(val)
return math.floor(val)
end -- trunc0()
Main()
