#!/bin/sh
# The next line restarts using nmrWish \
exec nmrWish "$0" -- "$@"

set auto_path "[split $env(TCLPATH) :] $auto_path"
set ARGV      [concat $argv0 $argv]
set ARGC      [llength $ARGV]

set assName hsqc_ass.tab 
set isoName iso.tab
set othName	align.tab

set outName RDC_nesg.tab

gdbInit

# Runs through ISO and OTH files to find an ASS
# match with assName base table and ouptuts the value from the specified column.
proc searchAss { ass rdc column } {
	global isoName othName
	if {$rdc == "iso"} { set Tab	[gdbRead table -in $isoName] }
	if {$rdc == "oth"} { set Tab	[gdbRead table -in $othName] }

	set rdcASS [gdbSelect -new -from $Tab -cond 1]
	set rdcASStab [gdbFirst $rdcASS]
	while {$rdcASStab} {
		set compass [gdbGet $rdcASStab ASS]
		set vals [gdbGet $rdcASStab $column]
		if {$ass == $compass} {
			return $vals
		}
		set rdcASStab [gdbNext $rdcASStab]
	}
}


set inTab	[gdbRead table -in $assName -verb]
set rdcTab [gdbSelect -new -from $inTab -cond 1 -verb]

# Create RDC table entry
set rdcEntry [gdbFirst $rdcTab]
gdbCreate variable -parent $rdcTab -name RDC -varType text -varFmt %10s
gdbCreate variable -parent $rdcTab -name RDC_Error -varType text -varFmt %10s
gdbCreate variable -parent $rdcTab -name R2 -varType text -varFmt %10s
gdbCreate variable -parent $rdcTab -name R2_Error -varType text -varFmt %10s

# Cycle through hsqc_ass.tab values
while {$rdcEntry} {
	set ass [gdbGet $rdcEntry ASS]
	set iso [searchAss $ass iso J_Hz]
	set oth [searchAss $ass oth J_Hz]
	set isoerr [searchAss $ass iso J_Error]
	set otherr [searchAss $ass oth J_Error]
	set isor2 [searchAss $ass iso R2]
	set isor2err [searchAss $ass iso R2_Error]
	if {$iso == ""} { set iso 0 }
	if {$oth == ""} { set oth 0 }
	if {$isoerr == ""} { set isoerr 0 }
	if {$otherr == ""} { set otherr 0 }
#This accounts for the larger aligned J value indicating a negative D value for the negative N-H coupling, modify for nuclei with both positive or both negative gyromagnetic ratios
	set calc [expr ( -$oth + $iso )]
	set calcerr [expr ( $otherr + $isoerr )]
	if {$iso != 0 && $oth != 0} { 
		gdbSet $rdcEntry RDC $calc
		gdbSet $rdcEntry RDC_Error $calcerr
		gdbSet $rdcEntry R2 $isor2
		gdbSet $rdcEntry R2_Error $isor2err
	} else {
		set calc NO_RDC
		set calcerr NO_RDC
		set isor2 NO_VALUE
		set isor2err NO_VALUE
		gdbSet $rdcEntry RDC $calc
		gdbSet $rdcEntry RDC_Error $calcerr
		gdbSet $rdcEntry R2 $isor2
		gdbSet $rdcEntry R2_Error $isor2err
	}
	set rdcEntry [gdbNext $rdcEntry]
}

gdbWrite $rdcTab $outName

set in [open $outName]
set out [open temptemptemp.txt w]

set zk 0

while {![eof $in]} {
	gets $in line
	if {$zk > 0} {
		if {$line == "VARS   ASS N HN RDC RDC_Error R2 R2_Error"} {
			set line "ASS\t\tN\tHN\tRDC\tRDC_Error\tR2\tR2_Error"
		}
		if {$line == "FORMAT %5s %10.3f %10.3f %10s %10s %10s %10s"} {
			set line ""
		}
#		if {$line == "VARS   ASS N HN RDC RDC_Error"} {
#			set line "ASS\t\tN\tHN\tRDC\tRDC_Error"
#		}
#		if {$line == "FORMAT %5s %10.3f %10.3f %10s %10s"} {
#			set line ""
#		}
		#puts "[string trimleft $line]"
		if {[lindex $line 0] != "Null"} {
			puts $out [string trimleft $line]
			#puts $out $line	
		}
	}
incr zk
}
close $in
close $out
file rename -force temptemptemp.txt $outName
exit