Changeset 847 for trunk/addcmds.tcl

Timestamp:

Dec 4, 2009 5:13:04 PM (14 years ago)

Author:

toby

Message:

# on 2005/09/07 21:30:07, toby did:
Add origin 1 --> origin 2 xform option

File:

• trunk/addcmds.tcl (modified) (2 diffs, 3 props)

trunk/addcmds.tcl

@@ -1601 +1601 @@
             ] -row [incr row] -column 0 -columnspan 10
 
+    set shift [GetOrigin1Shift $phase]
+    grid [button $w1.d1 -text "Xform Origin 1 to Origin 2" \
+              -command "XformAtoms2Origin2 $phase [list $numberList] $w1 [list $shift]" \
+             ] -row [incr row] -column 0 -columnspan 10 -sticky e
+    if {$shift == ""} {$w1.d1 config -state disabled}
+
+
     grid rowconfigure $w 3 -minsize 5
     grid [TitleFrame $w.4 -bd 6 -relief groove -text "Modify occupanc${suffixy}"] \
@@ -2296 +2303 @@
 }
 
+# load a list of Origin 1/2 space groups
+proc GetOrigin12List {} {
+    # don't need to read the file twice
+    if {[array names ::Origin1list] != ""} return
+    set line {}
+    set fp1 [open [file join $::expgui(scriptdir) spacegrp.ref] r]
+    while {[lindex $line 1] != 230} {
+        if {[gets $fp1 line] < 0} break
+    }
+    while {[gets $fp1 line] >= 0} {
+        set key [lindex $line 8]
+        regsub -all " " $key "" key
+        regsub -- "-3" $key "3" key
+        if {$key != ""} {
+        puts "$key -- [lindex $line 1] [lindex $line 8] [lindex $line 9]"
+            set ::Origin1list($key) [lindex $line 9]
+        }
+    }
+    close $fp1
+}
+
+# get the shift to be added to origin 1 coordinates to obtain origin 2 settings
+proc GetOrigin1Shift {phase} {
+    GetOrigin12List
+    set spg [phaseinfo $phase spacegroup]
+    regsub -all " " $spg "" spg
+    regsub -- "-3" $spg "3" spg
+    if {[catch {set shift $::Origin1list($spg)}]} {
+        return ""
+    } else {
+        return $shift
+    }
+}
+
 # default
 set newhist(insttype) {}