#!/usr/local/bin/gawk -f
# SYNTAX:
#
# qual-col.awk [ options ] <whatif-check.db-file>
#
#   Written by: Eiso AB 
#
#@   purpose: color residues according to whatcheck bad/poor scores.
#@            creates molmol macros    
#
# Example: 
#   - Submit file.pdb to http://swift.cmbi.kun.nl/WIWWWI/modcheck.html
#   - Save check.db
#   - sh> qual-col.awk check.db
#   - sh> molmol -r 10-85 -f color-BBCCHK.mac file.pdb
#
# WARNING: qual-col.awk might be unreliable for WHATIF VERSIONS !=6.0
#     you should be able to use:
#     http://swift.cmbi.ru.nl/servers/html/index.html
#
BEGIN { 
    stderr="/dev/stderr"
    defaultcolor = "0 1 0 "    # green
    defaultcolor = "0 0.4 0 "  # black
    poorcolor    = "1 0 0"     # red
    badcolor     = "1 1 0"     # yellow?

    progname="qual-col.awk"
    #for ( i in ARGV ) if (ARGV[i]=="help") help=1
    
    if ( ARGV[1]~/^([-][h]|[-][-][h](elp)?|help)$/ || help!="" ) { 
        print ARGV[0]
        # because of the which command, help is only available if 
        # this script is in the PATH
        system("gawk '/^#/{print}/^BEGIN/{exit}' `which "progname"`")
        help=1
        
        exit
    }


}

#/^ *[0-9]+ +[A-Z]+ +[(] +[0-9]+ +[)] +[A]?( +[0-9]+)? +[0-9]+[.][0-9]+ +[0-9]+[.][0-9]+$/{
#    print "bfac res",$4,$2,"model",$(NF-2),85-$NF
#}

{print model+0,resnum+0,$0 > "qq"}

/^[/][/] / { 
    
    model=0 
    next 

} 

$1=="CheckID" { 
    nbad=0;
    if (checkid!="" && checkid in badcount) nbad = badcount[checkid] 
    npoor=0;
    if (checkid!="" && checkid in poorcount) npoor = poorcount[checkid] 
    if (nbad>0||npoor>0) {
        printf "     poor:%i bad: %i",npoor,nbad
    }
    #if (valstr!="") print valstr > "xvg.xvg"
    checkid=$3 ; model=0 ; poorop=badop=resnum=valstr=""
    
    printf "\n%s models:",checkid >stderr 
    next 
}

$1=="Program" { program=$0 ; sub(/ *Program +: */,"",program) }
$1=="Version" { version=$0; sub(/ *Version +: */,"",version) 
    #print "version","["version"]","==",version+0
    if (program=="WHAT IF" && version+0<6) {
        print "WARNING: qual-col.awk might be unreliable for WHATIF VERSIONS !=6.0"
        print "     this is ["$0"]"
        print "     you should be able to use:" 
        print "     http://swift.cmbi.kun.nl/WIWWWI/modcheck.html"
    }
}

$1=="Level"   { level=$3   ; next  } # RESIDUE|ATOM 
$1=="Type"    { type=$3    ; next } # TEXT|FLOAT
$1=="Poor"    { poor=$4    ; poorop=$3  ; next } 
$1=="Bad"     { bad=$4     ; badop=$3   ; next }

$1=="Name" { 
    if (level=="RESIDUE")
        newresnum=$NF+0
    else if (level=="ATOM")
        newresnum=$(NF-1)+0
    rex="Name +[:] ([A-Z ][-][0-9]*)? +([0-9]+[-][A-Z][A-Z]+[-]?[ ]?[0-9A-Z]+)? +[-] +([0-9]+) *$"
    #               111111111111111     2222222222222222222222222222222222222          333333
    #print "match",$0~rex
    if ( match($0,rex,rrr) ) {
        chain=rrr[1]
        #print "new style"
        if (rrr[3]!=model) {
            model=rrr[3]
            nmodels = ( nmodels=""||model>nmodels ? model : nmodels)
            if (valstr!="") valstr=valstr"\n&"
            printf " %s",model > stderr
        }
        if (level=="RESIDUE")
            newresnum=rrr[2]+0
        else if (level=="ATOM")
            newresnum=rrr[2]+0
        resnum=newresnum
        thisid=rrr[2]
        #print model,chain,resnum,resnam,"["thisid"]",$0
        
    } else {
    
        if (resnum=="" || newresnum<resnum) { 
            model++
            nmodels = ( nmodels=""||model>nmodels ? model : nmodels)

            if (valstr!="") valstr=valstr"\n&"
            printf " %s",model > stderr
        }
        resnum=newresnum
        if (level=="RESIDUE") { 
            resnam=$0;sub(/^ +Name +: +/,"",resnam)
            thisid=resnam
        } else if (level=="ATOM") {
            atnam=$0;sub(/^ +Name +: +/,"",resnam)
            thisid=atnam
        }
    }
} 


$1=="Value" {
    if (type=="FLOAT") { 
        id=checkid SUBSEP model SUBSEP thisid
        
        nid=split(thisid,iii)
        if (nid==1) iii2=iii[1]
        if (nid==2) iii2=iii[2]
        if (nid==3) iii2=iii[1]
        
        thisval=value[id]=$3
        valstr=valstr"\n"thisval
        print thisval,badop,poor"/"bad,iii2,"["thisid"]",nid > "qq"
        if ((badop=="<"  && thisval-bad < 0 ) || 
            (badop==">"  && thisval-bad > 0 )) { 
                status[id]="bad"
                selstr[checkid,model,"bad"]=selstr[checkid,model,"bad"]"," iii2+0
                print checkid,"bad",thisid,iii2,iii[2]+0,$0,"("badop bad")">"bad"
                badcount[checkid]++
                      
        } else if ((poorop=="<" && thisval-poor < 0) || 
                   (poorop==">" && thisval-poor > 0))  { 
                status[id]="poor"
                selstr[checkid,model,"poor"]= selstr[checkid,model,"poor"]"," iii2+0
                print checkid,"poor",thisid,iii2,iii[2]+0,$0,"("poorop poor")">"poor"
                poorcount[checkid]++
        } else {
            status[id]="ok"
        }
        
        #if (checkid~/BBCCHK/) print id,value[id],status[id],poorop poor,badop bad
    } else if (type=="TXT") { 
        
    }
    next
} 

END { 
    print "" > stderr
    print "MODELS",nmodels> stderr
    for (m=1;m<=nmodels;m++) {
        for ( s in selstr) {
            split(s,ii,SUBSEP)
            outfile="color-"ii[1]".mac"

            if (!(outfile in printed)) { 
                print "#",m > outfile
                print "\nSelectAtom ''\nColorAtom "defaultcolor"\nStyleBond half_line" > outfile
                printed[outfile]++
            } 
            if (ii[2]==m) {
                printed[outfile]++ 
                ss=selstr[s]; sub(/^,/,"",ss) ; ss="#"ii[2]":"ss
                print "\n# model",ii[2],ii[3] > outfile
                print "SelectAtom '" ss "'"  > outfile
                if (ii[3]=="bad") print "ColorAtom "badcolor > outfile
                else if (ii[3]=="poor") print "ColorAtom "poorcolor > outfile
                #for (i=1;i<=nmodels;i++) {
                #    
                #}
            }

        }
    }
#    for (outfile in printed) {
#        print 
#    } 
    exit
    for ( id in value ) { 
        split(id,ii,SUBSEP)
        print ii[1],ii[2],ii[3],value[id],(id in status ? status[id] : "ok" )
        split(ii[3],iii)
        model=ii[2]+0
        resnum=iii[2]+0
        if (out="molmol") { 
            outfile="color-"ii[1]".mac"
            printf "SelectBond '#%i:%i'\n",ii[2],iii[2] > outfile
            if      (status[id]=="poor") print "ColorAtom "poorcolor > outfile
            else if (status[id]=="bad") print "ColorAtom "badcolor > outfile
            #else if (status[id]=="ok") print "ColorAtom "defaultcolor > outfile
        }
    }



}