source: trunk/import_xtl.tcl @ 1124

# $Id: import_xtl.tcl 930 2009-12-04 23:14:35Z toby $

#-------------------------------------------------
# define info used in addcmds.tcl
set description "MSI .xtl file"
set extensions .xtl
set procname ReadMSIxtlFile
#-------------------------------------------------

proc ReadMSIxtlFile {filename} {
    set fp [open $filename r]
    set spg {}
    set cell {}
    set atomlist {}
    set shift {}
    set sgnum {}
    set sglbl {}
    set sgqual {}
    set head {}
    while {[gets $fp line] >= 0} {
        if {$head == ""} {
            set token [string toupper [lindex $line 0] ]
        } else {
            set token ParseAtom
        }
        switch $token {
            TITLE {continue}
            DIMENSION {continue}
            CELL {
                # cell parameters are usually on the next line (always?)
                if {[lrange $line 1 end] == ""} {
                    gets $fp cell
                } else {
                    set cell [lrange $line 1 end]
                }
            }
            SYMMETRY {
                # scan line for either the flag number or label
                set i 0
                while {[lindex $line [incr i]] != ""} {
                    if {[string toupper [lindex $line $i]] == "NUMBER"} {
                        set sgnum [lindex $line [incr i]]
                    } elseif {[string toupper [lindex $line $i]] == "LABEL"} {
                        set sglbl [lindex $line [incr i]]
                    } elseif {[string toupper [lindex $line $i]] == "QUALIFIER"} {
                        set sgqual [lindex $line [incr i]]
                    }
                }   
            }
            ATOMS {
                gets $fp head
                set head [string toupper $head]
                # process the space group now, so that we can establish 
                # a shift for coordinates
                set fp1 {}
                if {$sgnum !=  ""} {
                    global expgui
                    set fp1 [open [file join \
                            $expgui(scriptdir) spacegrp.ref] r]
                    while {[gets $fp1 line] >= 0} {
                        if {$sgnum == [lindex $line 1]} {
                            set spg [lindex $line 8]
                            break
                        }
                    }
                } elseif {$sglbl !=  ""} {
                    global expgui
                    set sgtmp [string toupper $sglbl]
                    # remove spaces from space group
                    regsub -all " " $sgtmp "" sgtmp
                    # make a copy where we treat bar 3 as the same as 3 
                    regsub -- "-3" $sgtmp "3" sgtmp3
                    set fp1 [open [file join \
                            $expgui(scriptdir) spacegrp.ref] r]
                    while {[gets $fp1 line] >= 0} {
                        set testsg [string toupper [lindex $line 8]]
                        regsub -all " " $testsg "" testsg
                        if {$testsg == $sgtmp} {
                            set spg [lindex $line 8]
                            set sgnum [lindex $line 1]
                            break
                        } elseif {[lindex $line 1] >= 200} {
                            regsub -- "-3" $testsg "3" testsg3
                            if {$testsg3 == $sgtmp3} {
                                set spg [lindex $line 8]
                                set sgnum [lindex $line 1]
                                break
                            }
                        } elseif {[lindex $line 1] <= 18} {
                            # monoclinic: change operators of form "1 xxx 1" to "xxx"
                            regsub -- " 1 (.*) 1" [string toupper [lindex $line 8]] "\\1" testsg
                            # remove spaces from space group
                            regsub -all " " $testsg "" testsg
                            if {$testsg == $sgtmp} {
                                set spg [lindex $line 8]
                                set sgnum [lindex $line 1]
                                break
                            }
                        }
                    }
                }
                # is this an origin 1 setting where a choice exists?
                if {$spg != "" && [string tolower $sgqual] == "origin_1"} {
                    # advance to the 2nd part of the file
                    while {[lindex $line 1] != 230} {
                        if {[gets $fp1 line] < 0} break
                    }
                    while {[gets $fp1 line] >= 0} {
                        if {$sgnum == [lindex $line 1]} {
                            set spg [lindex $line 8]
                            set shift [lindex $line 9]
                            break
                        }
                    }
                }
                if {$fp1 != ""} {close $fp1}
            }
            ParseAtom {
                # ignore blank lines

                if {[string trim $line] == ""} continue
                set label {}
                set type {}
                # get label & element type from name or better -- Scat field
                set n [lsearch $head NAME]
                if {$n != -1} {
                    set label [lindex $line $n]
                    regsub -all {[0-9 ]} $label "" type
                }
                set l2 $label
                set n [lsearch $head SCAT]
                if {$n != -1} {
                    if {[lindex $line $n] != ""} {
                        set type [lindex $line $n]
                        regsub -all {[0-9 +-]} $type "" type
                    }
                }
                foreach p {X Y Z} s $shift {
                    set n [lsearch $head $p]
                    if {$n == -1} {
                        lappend l2 {}
                    } else {
                        set v [lindex $line $n]
                        if {$s != ""} {set v [expr $v + $s]}
                        lappend l2 $v
                    }
                }
                lappend l2 $type
                set n [lsearch $head OCCUP]
                if {$n == -1} {
                    lappend l2 {}
                } else {
                    lappend l2 [lindex $line $n]
                }
                set uiso {}
                # get temperature factor, if present
                set n [lsearch $head TEMP]
                if {$n != -1} {
                    if {[catch {
                        set uiso [expr [lindex $line $n] / 78.9567]
                        set uiso [format %.5f $uiso]
                    }]} {set uiso ""}
                }
                set n [lsearch $head UISO]
                if {$n != -1} {
                    if {[catch {
                        set uiso [expr [lindex $line $n]]
                        set uiso [format %.5f $uiso]
                    }]} {set uiso ""}
                }
                if {$uiso != ""} {
                    lappend l2 $uiso
                }
                lappend atomlist $l2
            }
            default {}
        }
    }
    close $fp

    set msg {}
    # spacegroup was not found
    if {$spg == ""} {
        # did not find the spacegroup
        if {$sglbl != ""} {
            MyMessageBox -parent . -type ok -icon warning \
                -message "Error: The space group ($sglbl) in file $filename could not be converted to match GSAS input; please edit it"
            set spg $sglbl
            set msg "Note: You must check the space group & edit to conform to GSAS input"
        } else {
            MyMessageBox -parent . -type ok -icon warning \
                -message "Error: The space group number information in file $filename is missing or invalid!"
            set msg "Note: You must set the space group"
        }
    } elseif {$shift != ""} {
        # don't have the correct setting
        MyMessageBox -parent . -type ok -icon warning \
                -message "Note: an origin shift ($shift) has been added to the coordinates to convert them to the Origin Choice 2 setting (-1 at 000)"
    }
    # adjust space group for rhombohedral settings
    if {$spg != "" && [string tolower $sgqual] == "rhombohedral"} {
        append spg " R"
    }
    return "[list $spg] [list $cell] [list $atomlist] [list $msg]"
}