source: branches/sandbox/export_test.tcl @ 1117

# a sample coordinate export utility for EXPGUI
#
# To make this file useful, one will need to modify the lines containing
# "example" and then rewrite the "section that will need changing" below.
# Finally save it as file named export_<something>.tcl
#
# set local variables that define the proc to execute and the menu label
set label "export test format"
set action export_example
proc export_example {} {
    global expmap expgui
    # don't bother if there are no phases to write
    if {[llength $expmap(phaselist)] == 0} {
        MyMessageBox -parent . -title "No phases" \
                -message "Sorry, no phases are present to write" \
                -icon warning
        return
    }
    MakeExportBox .export "Export coordinates in <example> format" \
            "MakeWWWHelp expgui.html export"
    # note, change export in the line above to the name anchor for a 
    # section documenenting the format added to expgui.html, if added
    #
    # force the window to stay on top
    putontop .export
    # Wait for the Write or Quit button to be pressed
    tkwait window .export
    afterputontop
    # test for Quit
    if {$expgui(export_phase) == 0} {return}

    # now open the file and write it
    set phase $expgui(export_phase)
    if [catch {
        set filnam [file rootname $expgui(expfile)]_${phase}.example
        set fp [open $filnam w]
        # deal with macromolecular phases
        if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
            set mm 1
            set cmd mmatominfo
        } else {
            set mm 0
            set cmd atominfo
        }
        #==============================================================
        # v v v v v v v v v v Section that will need changing v v v v v 
        # title info from GSAS title & phase title
        puts $fp "TITLE: [expinfo title]"
        puts $fp "phase = [phaseinfo $phase name]"
        # write out cell parameters
        foreach p {a b c alpha beta gamma} {
            puts $fp "$p = [phaseinfo $phase $p]"
        }
        # write out GSAS spacegroup
        puts $fp "Space Group = [phaseinfo $phase spacegroup]"
        # write a header
        puts $fp "label \t type \t x       \t y      \t z        \t Uiso     \t frac"
        # now loop over atoms
        foreach atom $expmap(atomlist_$phase) {
            set uiso [$cmd $phase $atom Uiso]
            # are there anisotropic atoms? If so convert them to Uequiv
            if {!$mm} {
                if {[atominfo $phase $atom temptype] == "A"} {
                    set uiso [expr \
                            ([atominfo $phase $atom U11] + \
                            [atominfo $phase $atom U22] + \
                            [atominfo $phase $atom U33]) / 3.]
                }
            }
            foreach var {x y z frac label type} {
                set $var [$cmd $phase $atom $var]
            }
            #write out the atom, tab delimited
            puts $fp "$label \t $type \t $x \t $y \t $z \t $uiso \t $frac"
        }
        # ^ ^ ^ ^ ^ ^ ^ end of Section that will need changing ^ ^ ^ ^ 
        #==============================================================
        close $fp
    } errmsg] {
        MyMessageBox -parent . -title "Export error" \
                -message "Export error: $errmsg" -icon warning
    } else {
        MyMessageBox -parent . -title "Done" \
                -message "File [file tail $filnam] was written"
    }
}