source: trunk/cifselect.tcl @ 647

# $Id: cifselect.tcl 647 2009-12-04 23:09:40Z toby $

# implements CIFselect: set publication flags for distances and angles

# create a label for an atom
proc labelatom {phase atom} {
    global labelarr
    set a [lindex [split $atom _] 0]
    set suffix [lindex [split $atom _] 1]
    set label ${a}
    catch {
        set label $labelarr(${phase}P${a})
    }
    if {$suffix != ""} {
        append label _$suffix
    }
    return $label
}

# create a symmetry code number (a-zz for 1 to 702 [26*27])
proc codenumber {n} {
    set res {}
    while {$n > 0} {
        set c [format %c [expr {97 + ($n-1) % 26}]]
        set res "${c}${res}"
        set n [expr {($n - 1) / 26}]
    }
    return $res
}

# format numbers & errors in crystallographic notation
proc formatSU {num err} {
    # errors less or equal to t are expressed as 2 digits
    set T 19
    set lnT [expr { log10($T) }]  
    # error is zero
    if {$err == 0} {
        # is this an integer?
        if {int($num) == $num} {
            return [format %d [expr int($num)]]
        }
        # allow six sig figs with a zero error (except for 0.0)
        set dec [expr int(5.999999-log10( abs($num) ))]
        if {$dec < -2 || $dec > 9} {
            return [format %.5E $num]
        } elseif {$dec <= 0} {
            return [format %d [expr int($num)]]
        } else {
            return [format %.${dec}f $num]
        }
    } else {
        #set sigfigs [expr log10( abs(10) / abs(.012/$T) ) + 1]
        # should the number be expressed in scientific notation?
        if {$err > $T || abs($num) < 0.0001} {
            # get the exponent
            set exp [lindex [split [format %E $num] E] end]
            # strip leading zeros
            regsub {([-\+])0+} $exp {\1} exp
            # number of decimals in exponetial notation
            set dec [expr int($lnT - log10( abs($err) ) + $exp)]
            # should the error be displayed?
            if {$err < 0} {
                return [format "%.${dec}E" $num]
            } else {
                # scale the error into a decimal number
                set serr [expr int(0.5 + $err * pow(10,$dec-$exp))]
                return [format "%.${dec}E(%d)" $num $serr]
            }
        } else {
            # number of digits
            set dec [expr int($lnT - log10( abs($err) ))]
            # should the error be displayed?
            if {$err < 0} {
                return [format "%.${dec}f" $num]
            } else {
                set serr [expr int(0.5 + $err * pow(10,$dec))]
                return [format "%.${dec}f(%d)" $num $serr]
            }
        }
    }
}


# fill a frame with distances and angles as a trianglar matrix
proc FillDistAngMatrix {phase atom} {
    global disarr dislist disflag angarr angflag widget CIFselect
    catch {unset widget}
    set frame $CIFselect(seldisplay)
    eval destroy [winfo children $frame]
    set width 0

    # overall heading
    grid [frame $frame.head] \
            -row 0 -col 0 -columnspan 99 -sticky ew
    grid [label $frame.head.l -textvariable CIFselect(boxhead)\
            -anchor center] \
            -row 0 -col 0 -sticky ew
    set CIFselect(boxhead) "Select an atom for distance and angle display"
    grid columnconfigure $frame.head 0 -weight 1 -pad 10
    grid [button $frame.head.help -text Help -bg yellow \
            -command "MakeWWWHelp gsas2cif.html cifselect"] \
            -column 1 -row 0 -sticky e

    if {$phase == "" || $atom == ""} return

    # make a list of atoms involved in angles
    set alist {}
    foreach a [array names angarr ${phase}P${atom}:*] {
        foreach {c i j} [split $a :] {}
        if {[lsearch $alist $i] == -1} {lappend alist $i}
        if {[lsearch $alist $j] == -1} {lappend alist $j}
    }
    set alist [lsort $alist]
    # make a list of atoms in distances
    set dlist $dislist(${phase}P$atom)
    
    # set overall heading
    set CIFselect(boxhead) \
            "Distances and angles around atom [labelatom $phase $atom]"

    grid [frame $frame.a] -row 1 -col 0 -columnspan 99
    foreach {tbox bbox sbox cbox} [MakeScrollTable $frame.a] {}
    [winfo parent $bbox] config -width 550 -height 300
    
    # column labels
    set row 0
    grid [label $tbox.$row-2 -text distance \
                -width $width] -row $row -col 2
    set col 3
    foreach l $alist {
        # skip last entry
        if {$l == [lindex $alist end]} continue
        incr col 
        grid [label $tbox.$row-$col -text [labelatom $phase $l] \
                -width $width] -row $row -col $col
        incr col
    }

    # angle/distance entries
    set i -1
    set row -1
    foreach l $alist {
        incr row
        set col 0
        grid [label $sbox.$row-l -text [labelatom $phase $l]] \
                -row $row -col $col
        incr col 2
        set dist [eval formatSU $disarr(${phase}P${atom}:$l)]
        grid [label $bbox.$row-d -text $dist -width $width] \
                -row $row -col $col -sticky ew
        ColorWidget $bbox.$row-d $disflag(${phase}P${atom}:$l)
        set widget($bbox.$row-d) ${phase}P${atom}:$l
        
        foreach a [lrange $alist 0 $i] {
            set angle {}
            catch {
                set angle $angarr(${phase}P${atom}:$l:$a)
                set index ${phase}P${atom}:$l:$a
            }
            catch {
                set angle $angarr(${phase}P${atom}:$a:$l)
                set index ${phase}P${atom}:$a:$l
            }
            if {$angle != ""} {
                set atxt [eval formatSU $angle]
                incr col 2
                grid [label $bbox.$row-$col -text $atxt -width $width] \
                        -row $row -col $col -sticky ew
                ColorWidget $bbox.$row-$col $angflag($index)
                set widget($bbox.$row-$col) $index
            } else {
                incr col
            }
        }
        incr i
    }
    foreach l [lsort $dlist] {
        if {[lsearch $alist $l] != -1} continue
        incr row
        set col 0
        grid [label $sbox.$row-l -text [labelatom $phase $l]] \
                -row $row -col $col
        set dist [eval formatSU $disarr(${phase}P${atom}:$l)]
        incr col 2
        grid [label $bbox.$row-d -text $dist -width $width] \
                -row $row -col $col -sticky ew
        ColorWidget $bbox.$row-d $disflag(${phase}P${atom}:$l)
        set widget($bbox.$row-d) ${phase}P${atom}:$l
    }
    foreach n [array names widget] {
        bind $n <1> {SetWidgetFlag %W}
    }

    #grid columnconfigure $bbox 1 -minsize 5
    #grid columnconfigure $tbox 1 -minsize 5
    set col 3
    foreach l $alist {
        # skip last entry
        if {$l == [lindex $alist end]} continue
        grid columnconfigure $bbox $col -minsize 5
        grid columnconfigure $tbox $col -minsize 5
        incr col 2
    }
    update
    ResizeScrollTable $frame.a
    update
    ExpandScrollTable $frame.a
}

# create a file with all distances and angles as a trianglar matrix
proc ExportDistAngMatrix {} {
    global disarr dislist disflag angarr angflag widget CIFselect expmap
    set phase $CIFselect(phase)
    if {$phase == ""} return

    set file [tk_getSaveFile \
            -filetypes {{spreadsheet .csv}} -defaultextension .csv \
            -parent .]
    if {$file == ""} return
    set fp [open $file w]
    # overall heading
    puts $fp "Distances and angles around atoms in phase $phase"

    foreach atom $expmap(atomlist_$phase) {

        # make a list of atoms involved in angles
        set alist {}
        foreach a [array names angarr ${phase}P${atom}:*] {
            foreach {c i j} [split $a :] {}
            if {[lsearch $alist $i] == -1} {lappend alist $i}
            if {[lsearch $alist $j] == -1} {lappend alist $j}
        }
        set alist [lsort $alist]
        # make a list of atoms in distances
        set dlist $dislist(${phase}P$atom)
    
        # atom heading
        puts $fp "\nDistances and angles around atom [labelatom $phase $atom]"

        # column labels
        puts -nonewline $fp ",distance"
        foreach l $alist {
            # skip last entry
            if {$l == [lindex $alist end]} continue
            puts -nonewline $fp ",[labelatom $phase $l]"
        }
        puts $fp ""
        
        # angle/distance entries
        set i -1
        foreach l $alist {
            set dist [eval formatSU $disarr(${phase}P${atom}:$l)]
            puts -nonewline $fp "[labelatom $phase $l],$dist"
            foreach a [lrange $alist 0 $i] {
                set angle {}
                catch {
                    set angle $angarr(${phase}P${atom}:$l:$a)
                }
                catch {
                    set angle $angarr(${phase}P${atom}:$a:$l)
                }
                if {$angle != ""} {
                    set atxt [eval formatSU $angle]
                    puts -nonewline $fp ",$atxt"
                }
            }
            puts $fp ""
            incr i
        }
    }

    foreach l [lsort $dlist] {
        if {[lsearch $alist $l] != -1} continue
        set dist [eval formatSU $disarr(${phase}P${atom}:$l)]
        puts $fp "[labelatom $phase $l],$dist"
    }
    close $fp
}

# set the color for a distance/angle entry
proc ColorWidget {widget flag} {
    if {$flag} {
        $widget config -bg yellow
    } else {
        $widget config -bg white
    }
}

# respond to a mouse click on a distance or angle label
proc SetWidgetFlag {W} {
    global widget CIFselect angflag disflag
    set index $widget($W)
    # angle or distance?
    incr CIFselect(changes)
    if {[regexp {[0-9]P[0-9]+:.+:.+} $index]} {
        # angle
        if {$CIFselect(click) == "set"} {
            set angflag($index) 1
        } elseif {$CIFselect(click) == "clear"} {
            set angflag($index) 0
        } else {
            set angflag($index) [expr ! $angflag($index)]
        }
        ColorWidget $W $angflag($index)
    } else {
        # distance
        if {$CIFselect(click) == "set"} {
            set disflag($index) 1
        } elseif {$CIFselect(click) == "clear"} {
            set disflag($index) 0
        } else {
            set disflag($index) [expr ! $disflag($index)]
        }
        ColorWidget $W $disflag($index)
        if {$CIFselect(select) == "yes"} {
            # get atom 
            set atom [lindex [split $index :] end]
            foreach n [array names widget] {
                set aindex $widget($n)
                foreach {c i j} [split $aindex :] {}
                # reject distances
                if {$j == ""} continue
                if {$i == $atom || $j == $atom} {
                    if {$disflag(${c}:$j) && $disflag(${c}:$i)} {
                        set angflag($aindex) 1
                        ColorWidget $n 1
                    } else {
                        set angflag($aindex) 0
                        ColorWidget $n 0
                    }
                }
            }
        }
    }
}

# respond to a selection of a phase
proc SelectPhase {} {
    global CIFselect expmap
    $CIFselect(atomlist) delete 0 end
    foreach atom $expmap(atomlist_$CIFselect(phase)) {
        $CIFselect(atomlist) insert end [atominfo $CIFselect(phase) $atom label]
    }
    FillDistAngMatrix "" "" 
}

# respond to the selection of an angle
proc SelectAtom {} {
    global CIFselect expmap
    # get selected atom
    set atomnum [lindex $expmap(atomlist_$CIFselect(phase)) \
            [$CIFselect(atomlist) curselection]]
    FillDistAngMatrix $CIFselect(phase) $atomnum
}

# resize the window 
proc ConfigureCommand {win frame} {
    set cmd [bind $win <Configure>]
    if {$cmd == ""} return
    bind $win <Configure> {}
    update
    if {[winfo exists $frame]} {ExpandScrollTable $frame}
    update idletasks
    after idle "bind $win <Configure> [list $cmd]"
}

# write the distance & angle flags to a file
proc SaveFlags {expnam} {
    global symlist disflag angflag CIFselect    
    file rename -force ${expnam}.DISAGL ${expnam}.DISold
    set fp [open ${expnam}.DISold r]
    set out [open ${expnam}.DISAGL w]
    gets $fp line
    puts $out $line
    while {[gets $fp line] >= 0} {
        set phase [lindex $line 1]
        if {[lindex $line 2] == 0} {
            # distance 
            set center [lindex $line 5]
            set a1 [lindex $line 6]
            set a1l ${phase}P$a1
            set sym [lindex $line 7]_[lindex $line 8]
            set i [lsearch $symlist($a1l) $sym]
            incr i
            set atom1 ${a1}_[codenumber $i]
            catch {
                if {$disflag(${phase}P${center}:$atom1)} {
                    set line [string replace $line 0 0 Y]
                } else {
                    set line [string replace $line 0 0 N]
                }
            }
        } elseif {[lindex $line 2] == 1} {
            # angle
            set center [lindex $line 6]
            set a1 [lindex $line 5]
            set a1l ${phase}P$a1
            set a2 [lindex $line 7]
            set a2l ${phase}P$a2
            set sym1 [lindex $line 8]_[lindex $line 9]
            set sym2 [lindex $line 10]_[lindex $line 11]
            set i [lsearch $symlist($a1l) $sym1]
            incr i
            set atom1 ${a1}_[codenumber $i]
            set i [lsearch $symlist($a2l) $sym2]
            incr i
            set atom2 ${a2}_[codenumber $i]
            catch {
                if {$angflag(${phase}P${center}:${atom1}:${atom2})} {
                    set line [string replace $line 0 0 Y]
                } else {
                    set line [string replace $line 0 0 N]
                }
            }
        }
        puts $out $line
    }
    close $fp
    close $out
}

# respond to the Exit button
proc SaveAndExit {expnam} {
    global CIFselect
    if {$CIFselect(changes) > 0} {
        set ans [MyMessageBox -parent . -title "Save?" \
                -message "You have made $CIFselect(changes) changes to publication flags. Do you want to save them and exit; quit without saving; or cancel the exit request?" \
                -icon question -type {Save Quit Cancel} -default Save]
        if {[string tolower $ans] == "cancel"} return
        if {[string tolower $ans] == "save"} {SaveFlags $expnam}
    }
    destroy $CIFselect(seltop)
    destroy $CIFselect(seldisplay)
    wm deiconify .
}

# start the CIFselect procedure to select distances and angles
proc CIFselect {expfile} {
    # check if file exists
    set expnam [file root $expfile]
    if {![file exists ${expnam}.DISAGL]} {
        MyMessageBox -parent . -title "No DISAGL file" \
                -message "No distances/angles to select: file ${expnam}.DISAGL was not found. Have you run DISAGL?" \
                -icon warning -type Quit -default Quit
        return
    }
    
    global expmap labelarr symlist disarr dislist angarr disflag angflag CIFselect
    catch {
        unset labelarr
        unset symlist
        unset disarr
        unset dislist
        unset angarr
        unset disflag
        unset angflag
    }

    foreach phase $expmap(phaselist) {
        foreach atom $expmap(atomlist_$phase) {
            set labelarr(${phase}P${atom}) [atominfo $phase $atom label]
        }
    }
    
    # open file & skip 1st line
    set fp [open ${expnam}.DISAGL r]
    gets $fp line
    # process the rest
    while {[gets $fp line] >= 0} {
        set phase [lindex $line 1]
        if {[lindex $line 2] == 0} {
            # distance 
            set center [lindex $line 5]
            set a1 [lindex $line 6]
            set a1l ${phase}P$a1
            set sym [lindex $line 7]_[lindex $line 8]
            if {[catch {set symlist($a1l)}]} {set symlist($a1l) $sym}
            if {[lsearch $symlist($a1l) $sym] == -1} {
                lappend symlist($a1l) $sym
            }
            set i [lsearch $symlist($a1l) $sym]
            incr i
            set atom1 ${a1}_[codenumber $i]
            lappend dislist(${phase}P${center}) $atom1
            set disarr(${phase}P${center}:$atom1) [lrange $line 3 4]
            if {[string tolower [lindex $line 0]] =="y"} {
                set disflag(${phase}P${center}:$atom1) 1
            } else {
                set disflag(${phase}P${center}:$atom1) 0
            }
        } elseif {[lindex $line 2] == 1} {
            # angle
            set center [lindex $line 6]
            set a1 [lindex $line 5]
            set a1l ${phase}P$a1
            set a2 [lindex $line 7]
            set a2l ${phase}P$a2
            set sym1 [lindex $line 8]_[lindex $line 9]
            set sym2 [lindex $line 10]_[lindex $line 11]
            foreach sym [list $sym1 $sym2] {
                if {[catch {set symlist($a1l)}]} {set symlist($a1l) $sym}
                if {[lsearch $symlist($a1l) $sym] == -1} {
                    lappend symlist($a1l) $sym
                }
            }
            set i [lsearch $symlist($a1l) $sym1]
            incr i
            set atom1 ${a1}_[codenumber $i]
            set i [lsearch $symlist($a2l) $sym2]
            incr i
            set atom2 ${a2}_[codenumber $i]
            set angarr(${phase}P${center}:${atom1}:${atom2}) [lrange $line 3 4]
            if {[string tolower [lindex $line 0]] =="y"} {
                set angflag(${phase}P${center}:${atom1}:${atom2}) 1
            } else {
                set angflag(${phase}P${center}:${atom1}:${atom2}) 0
            }
        }
    }
    close $fp
    # no changes yet
    set CIFselect(changes) 0

    # create the GUI
    set top .seldis
    set CIFselect(seltop) $top
    catch {destroy $top}
    toplevel $top
    wm title $top "Selection modes"
    bind $top <Key-F1> "MakeWWWHelp gsas2cif.html cifselect"

    grid [frame $top.mode -bd 4 -relief groove] -row 1 -col 1 -sticky news
    grid [label $top.mode.l -text "Response to Mouse click:"] \
            -row 1 -col 0 -columnspan 99 
    set col 1
    foreach val {Toggle Set Clear} {
        grid [radiobutton $top.mode.r$col -text $val \
                -variable CIFselect(click) \
                -value [string tolower $val]] -row 2 -col $col
        incr col
    }
    
    grid [frame $top.sel -bd 4 -relief groove] -row 2 -col 1 -sticky news
    grid [label $top.sel.l -text "Distance selection: select matching angles?"] \
            -row 1 -col 1 -columnspan 3
    set col 1
    foreach val {Yes No} {
        grid [radiobutton $top.sel.r$col -text $val \
                -variable CIFselect(select) \
                -value [string tolower $val]] -row 2 -col $col
        incr col
    }
    
    grid [frame $top.ph -bd 4 -relief groove] -row 1 -col 0 -sticky news
    grid [label $top.ph.h -text "Select phase"] -row 1 -col 0 -columnspan 99
    set col 0
    foreach phase $expmap(phaselist) {
        grid [radiobutton $top.ph.r$col -text $phase \
                -variable CIFselect(phase) \
                -command SelectPhase \
                -value $phase] -row 2 -col $col
        incr col
    }
    grid columnconfigure $top 0 -weight 1
    grid rowconfigure $top 3 -weight 1

    grid [frame $top.atom -bd 4 -relief groove] \
            -row 2 -rowspan 2 -col 0 -sticky news
    grid [label $top.atom.h -text "Select atom"] -row 1 -col 0 -columnspan 99
    set CIFselect(atomlist) $top.atom.lbox
    grid columnconfigure $top.atom 0 -weight 1
    grid rowconfigure $top.atom 2 -weight 1
    grid [listbox $top.atom.lbox -height 4 -width 10 \
            -exportselection 0 -yscrollcommand " $top.atom.rscr set"\
            ] -row 2 -column 0 -sticky news
    grid [scrollbar $top.atom.rscr  -command "$top.atom.lbox yview" \
            ] -row 2 -column 1 -sticky ns
    bind $top.atom.lbox <<ListboxSelect>> SelectAtom
    
    grid [frame $top.bt] -row 3 -col 1 -sticky news
    button $top.bt.save -command "SaveFlags $expnam" -text Save
    button $top.bt.export -command ExportDistAngMatrix -text "Export Tables"
    button $top.bt.exit -command "SaveAndExit $expnam" -text Exit
    grid $top.bt.save $top.bt.export $top.bt.exit -pad 5 -sticky s
    grid columnconfig $top.bt 1 -weight 1
    grid rowconfig $top.bt 0 -weight 1

    set CIFselect(seldisplay) .selshow
    catch {destroy $CIFselect(seldisplay)}
    toplevel $CIFselect(seldisplay)
    wm title $CIFselect(seldisplay) "Distance & Angle Table"
    bind $CIFselect(seldisplay) <Key-F1> "MakeWWWHelp gsas2cif.html cifselect"
    FillDistAngMatrix "" ""
    
    bind $CIFselect(seldisplay) <Configure> {
        ConfigureCommand %W $CIFselect(seldisplay).a
    }
    
    wm iconify .
    # select the first phase
    set CIFselect(phase) [lindex $expmap(phaselist) 0]
    SelectPhase
}

set CIFselect(click) set
set CIFselect(select) yes