#!/usr/bin/env tclsh

#
# Copyright (C) Navraj S. Pannu 2006,  Leiden University
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
#

proc rename_input_columns { step mtzin mtzout } {
    global XMLParse

    # find crystal and data set with maximal f" and native (if exists)
    set maxa 0
    set maxc 0
    set maxd 0
    set nc 0
    set maxfpp 0
    set c $XMLParse([join "crank parameters ref_crystal" __])
    set d $XMLParse([join "crank parameters ref_dataset" __])
    set i 1
    while { [info exists XMLParse([join "crank parameters crystal=$i data=1 type" __])] } {
        set j 1
        while { [info exists XMLParse([join "crank parameters crystal=$i data=$j type" __])] } {
            if { $XMLParse([join "crank parameters crystal=$i data=$j anomalous" __]) == 1 } {
                set k 1
                while { [info exists XMLParse([join "crank parameters crystal=$i data=$j atom=$k fprimeprime" __])] } {

                    if { $XMLParse([join "crank parameters crystal=$i data=$j atom=$k fprimeprime" __]) > $maxfpp } {
                        set maxc $i
                        set maxd $j
                        set maxa $k
                        set maxfpp $XMLParse([join "crank parameters crystal=$i data=$j atom=$k fprimeprime" __])
                    }
                    incr k
                }
            } elseif { $XMLParse([join "crank parameters crystal=$i native" __]) == 1 } {
                set nc $i
            }
            incr j
        }
        incr i
    }
   
    if { ($nc > 0) && ($maxc > 0) && ($maxd > 0) } {
       set in_fp $XMLParse([join "crank soap run step=$step input exp_columns crystal=$nc data=1 f" __])
       set in_sigfp $XMLParse([join "crank soap run step=$step input exp_columns crystal=$nc data=1 sigf" __])
    } else {
       set in_fp $XMLParse([join "crank soap run step=$step input exp_columns crystal=$c data=$d f" __])
       set in_sigfp $XMLParse([join "crank soap run step=$step input exp_columns crystal=$c data=$d sigf" __])
    }

    set outf $XMLParse([join "crank soap run step=$step output phase_columns f" __])
    set outsigf $XMLParse([join "crank soap run step=$step output phase_columns sigf" __])
    set outphib $XMLParse([join "crank soap run step=$step output phase_columns phib" __])
    set outfom $XMLParse([join "crank soap run step=$step output phase_columns fom" __])

    set outhla $XMLParse([join "crank soap run step=$step output hl_columns hla" __])
    set outhlb $XMLParse([join "crank soap run step=$step output hl_columns hlb" __])
    set outhlc $XMLParse([join "crank soap run step=$step output hl_columns hlc" __])
    set outhld $XMLParse([join "crank soap run step=$step output hl_columns hld" __])

    set mlhl 0
    set multicomb 0
    set refmac 0
    set sigmaa 0

    if { [info exists XMLParse([join "crank soap run step=$step solomon phase_comb" __])] } {
	if { $XMLParse([join "crank soap run step=$step solomon phase_comb" __]) == "DIRECT" } {
	    set multicomb 1
	} elseif { $XMLParse([join "crank soap run step=$step solomon phase_comb" __]) == "REFMAC" } {
	    set refmac 1
	} elseif { $XMLParse([join "crank soap run step=$step solomon phase_comb" __]) == "SIGMAA" } {
	    set sigmaa 1
	} else {
	    set mlhl   1
	}
    } else {
	set mlhl 1
    }

    set sftools_script "read $mtzin\n set label col $in_fp \n $outf \n set label col $in_sigfp \n $outsigf \n"

# ***NSP if 
    if { $XMLParse([join "crank soap run step=$step solomon density_modify" __]) == "1" } {

	if { $refmac } {          
	    set sftools_script "$sftools_script set label col PHCOMB \n $outphib\n"
	} elseif { $multicomb || $mlhl } { 
		# ***NSP
	    set sftools_script "$sftools_script set label col PHIB   \n $outphib\n"
	} else {                  
	    set sftools_script "$sftools_script set label col PHISOL \n $outphib\n" 
	}
    } else {
	set sftools_script "$sftools_script set label col PHIB \n $outphib\n"
    }

    set sftools_script "$sftools_script set label col FOM \n $outfom \n set label col HLA \n $outhla\n"
    set sftools_script "$sftools_script set label col HLB \n $outhlb \n set label col HLC \n $outhlc\n"
    set sftools_script "$sftools_script set label col HLD \n $outhld \n"
    set sftools_script "$sftools_script write $mtzout col $outf $outsigf $outphib $outfom $outhla $outhlb $outhlc $outhld\n"
    set sftools_script "$sftools_script quit \n"

    set command "sftools << \"$sftools_script\""
    puts $command
    catch {eval exec $command } output 
    puts $output
}

global env

source [file join $env(CRANK) bin crankutils.tcl]

if { [file exists [file join .. xml input.xml] ] } {
   set inputxml     [file join .. xml input.xml]
} elseif { [file exists [file join .. .. xml input.xml] ] } {
   set inputxml     [file join .. .. xml input.xml]
} else {
   crank_error "crank::crank-rename-solomon-output.tcl:: input.xml file not found"
}

set mtzin    [lindex $argv 0]
set mtzout   [lindex $argv 1]

XMLParsefile $inputxml

set step $XMLParse(crank__soap__current_step)

rename_input_columns $step $mtzin $mtzout