Changeset 781 for trunk/export_xml.tcl

Timestamp:

Dec 4, 2009 5:11:55 PM (11 years ago)

Author:

toby

Message:

# on 2004/04/27 14:09:07, toby did:
remove unused proc
flag origin 2 space groups when in space group table

File:

• trunk/export_xml.tcl (modified) (3 diffs, 3 props)

trunk/export_xml.tcl

@@ -3 +3 @@
 set label "FOX .xml format"
 set action exp2xml
-# write coordinates in an MSI .xtl file
+# write coordinates in an XML for FOX
 proc exp2xml {} {
     global expmap expgui
@@ -28 +28 @@
             # remove spaces from space group
             regsub -all " " $spacegroup "" spacegroup
+            # scan through the Origin 1/2 spacegroups for a match
+            set origin2 0
+            set sp [string toupper $spacegroup]
+            # treat bar 3 as the same as 3 (Fd3m <==> Fd-3m)
+            regsub -- "-3" $sp "3" sp
+            set fp1 [open [file join $expgui(scriptdir) spacegrp.ref] r]
+            # skip over the first section of file
+            set line 0
+            while {[lindex $line 1] != 230} {
+                if {[gets $fp1 line] < 0} return
+            }
+            while {[gets $fp1 line] >= 0} {
+                set testsg [string toupper [lindex $line 8]]
+                regsub -all " " $testsg "" testsg
+                regsub -- "-3" $testsg "3" testsg
+                if {$sp == $testsg} {
+                    set origin2 1
+                    break
+                }
+            }
+            close $fp1
+            # GSAS always uses origin2 when there is a choice
+            if {$origin2} {set spacegroup ${spacegroup}:2}
             puts $fp "  <Crystal Name=\"${name}\" SpaceGroup=\"${spacegroup}\">"
             set min 1
@@ -89 +112 @@
 }
 
-# process the spacegroup whenever the phase is changed
-proc MSI_SP_convert {args} {
-    global expgui
-    set phase 0
-    catch {set phase $expgui(export_phase)}
-    if {$phase == 0} return
-    set spacegroup [phaseinfo $phase spacegroup]
-    set expgui(export_rhomb) 0
-    # remove final R from rhombohedral space groups
-    if {[string toupper [string range $spacegroup end end]] == "R"} {
-        set expgui(export_rhomb) 1
-        set spacegroup [string range $spacegroup 0 \
-                [expr [string length $spacegroup]-2]] 
-    }
-    # remove spaces from space group
-    regsub -all " " $spacegroup "" spacegroup
-    set expgui(export_sg) $spacegroup
-    set expgui(export_orig) 0
-    # scan through the Origin 1/2 spacegroups for a match
-    set spacegroup [string toupper $spacegroup]
-    # treat bar 3 as the same as 3 (Fd3m <==> Fd-3m)
-    regsub -- "-3" $spacegroup "3" spacegroup
-    set fp [open [file join $expgui(scriptdir) spacegrp.ref] r]
-    # skip over the first section of file
-    set line 0
-    while {[lindex $line 1] != 230} {
-        if {[gets $fp line] < 0} return
-    }
-    while {[gets $fp line] >= 0} {
-        set testsg [string toupper [lindex $line 8]]
-        regsub -all " " $testsg "" testsg
-        regsub -- "-3" $testsg "3" testsg
-        if {$spacegroup == $testsg} {
-            set expgui(export_orig) 1
-            break
-        }
-    }
-    close $fp
-}