# $Id: import_spf.tcl 1250 2014-03-10 21:23:13Z toby $

#-------------------------------------------------
# define info used in addcmds.tcl
set description "Platon .spf file"
set extensions .spf
set procname ReadSPFFile
#-------------------------------------------------

proc ReadSPFFile {filename} {
    set fp [open $filename r]
    set cell {}
    set atomlist {}
    set spg {}
    set shift {}
    set sglbl {}
    set msg {}

    while {[gets $fp line] >= 0} {
	set token [lindex $line 0] 
	switch [string toupper $token] {
	    CELL {
		set cell [lrange $line 1 end]
		# drop wavelength if present
		if {[llength $cell] == 7} {
		    set cell [lrange $cell 1 end]
		}
	    }
	    SPGR {
		set sglbl [lrange $line 1 end]
	    }
	    UIJ {
		catch {
		    set sum 0
		    foreach a [lrange $line 1 3] {
			set sum [expr {$sum + $a/3.}]
		    }
		    set lbl [lindex $line 1]
		    set Uarray($lbl) $sum
		}
	    }
	    BIJ {
		catch {
		    set sum 0
		    foreach a [lrange $line 1 3] {
			set sum [expr {$sum + $a/3.}]
		    }
		    set sum [expr {$sum/(8*3.14159*3.14159)}]
		    set lbl [lindex $line 1]
		    set Uarray($lbl) $sum
		}
	    }
	    U {
		catch {
		    set lbl [lindex $line 1]
		    set Ueq [expr {[lindex $line 1]}]
		    set Uarray($lbl) $Ueq
		}
	    }
	    B {
		catch {
		    set lbl [lindex $line 1]
		    set Ueq [expr {[lindex $line 1]/(8*3.14159*3.14159)}]
		    set Uarray($lbl) $Ueq
		}
	    }
	    ignore {# the entries below are ignored}
	    TITL {}
	    CESD {}
	    LATT {}
	    SYMM {}
	    SUIJ {}
	    SBIJ {}
	    TRNS {}
	    ATOM {
		set lbl [lindex $line 1]
		set atomarray($lbl) [lrange $line 2 4]
	    }
	    default {
		set lbl [lindex $line 0]
		# ignore black lines
		if {$lbl != ""} {
		    set atomarray($lbl) [lrange $line 1 3]
		}
	    }
	}
    }
    close $fp
    if {[catch {array names atomarray}]} {
	MyMessageBox -parent . -type ok -icon warning \
		-message "Warning: no atoms were found!"
	return
    }
    set typelist {
	H HE LI BE B C N O F NE NA MG AL SI P S CL AR K CA SC TI V CR MN FE CO
	NI CU ZN GA GE AS SE BR KR RB SR Y ZR NB MO TC RU RH PD AG CD IN SN SB
	TE I XE CS BA LA CE PR ND PM SM EU GD TB DY HO ER TM YB LU HF TA W RE
	OS IR PT AU HG TL PB BI PO AT RN FR RA AC TH PA U NP PU AM CM BK CF 
	D
    }
    # create the atoms list
    foreach lbl [array names atomarray] {
	# set the type from the first or first two letters of the label
	foreach type "[string range $lbl 0 1] [string range $lbl 0 0]" {
	    if {[lsearch $typelist [string toupper $type]] >= 0} {
		break
	    }
	    set type {}
	}
	# set x y & z
	set l "$lbl $atomarray($lbl) [list $type]"
	catch {lappend lbl $Uarray($lbl)}
	lappend atomlist $l
    }
    # check the spacegroup
    if {$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
		}
	    }
	}
	close $fp1
	# exact spacegroup was not found
	if {$spg == ""} {
	    MyMessageBox -parent . -type ok -icon warning \
		    -message "Warning: The space group ($sglbl) was not found and likely needs to be edited"
	    set msg "Check space group"
	}
    } else {
	MyMessageBox -parent . -type ok -icon warning \
		-message "Warning: No space group found"
	    set msg "Input a space group"
    }
    return "[list $spg] [list $cell] [list $atomlist] [list $msg]"
}