Changeset 1116 for trunk

Timestamp:

Mar 2, 2011 9:29:09 AM (13 years ago)

Author:

toby

Message:

fix Ashfia's tmin problem again

File:

• trunk/addcmds.tcl (modified) (13 diffs)

trunk/addcmds.tcl

@@ -197 +197 @@
     # validate the input
     set err {}
+    set warn {}
     set title [$np.t1 get]
     if {[string trim $title] == ""} {
@@ -231 +232 @@
             append spg " R"
             if {$err == ""} {
-                # no need to warn on error
-                MyMessageBox -parent $np -title "Space Group Fix" \
-                -message "Adding a final 'R' to the space group for rhombohedral space group set in rhombohedral cell, as required in GSAS" \
-                -icon warning
+                append warn "Note that a rhombohedral setting was used, the space group symbol ($spg) as been flagged accordingly\n"
             }
         }
@@ -315 +313 @@
     }
     # now select the new phase
-    SelectOnePhase [lindex $expmap(phaselist) end]    
+    set phase [lindex $expmap(phaselist) end]
+    SelectOnePhase $phase
+    SpaceGroupWarnings $warn $phase $spg
 }
 
@@ -379 +379 @@
     }
 }
+set newhist(LimitMode) 1
 trace variable newhist(setnum) w LabelInstParm
 trace variable newhist(LimitMode) w ClearHistLimit
@@ -415 +416 @@
             -column 0 -row 0 -sticky ew -columnspan 7
     grid [checkbutton $np.d0 -text "Dummy Histogram" -variable newhist(dummy) \
-            -command "PostDummyOpts $np" \
+            -command "PostInstBankopts $np" \
             ] -column 2 -row 0 -columnspan 99 -sticky e
     grid [label $np.l1 -text "Data file:"] -column 0 -row 2
@@ -510 +511 @@
     }
 
-    PostDummyOpts $np
+    PostInstBankopts $np
     # set grab, etc.
     putontop $np
@@ -676 +677 @@
             incr row
         }
-        grid [radiobutton $np.bank.$i -text $i -command SetTmax \
+        grid [radiobutton $np.bank.$i -text $i -command SetDefaultBank \
                 -variable newhist(banknum) -value $i] \
                 -column [incr col] -row $row -sticky w
-        # only 1 choice, so set it
-        if {[llength $newhist(banklist)] == 1} {
-            set newhist(banknum) $i
-            SetTmax
-        } else {
-            set flag 1
-        }
+    }
+    # if only 1 choice, set it
+    if {[llength $newhist(banklist)] == 1} {
+        set newhist(banknum) $i
+        SetDefaultBank
+    } else {
+        set flag 1
     }
     if {$flag} {
         set newhist(2tLimit) {}
-        set newhist(LimitMode) {}
     }
     SetMultipleAdd $np
 }
 
+proc SetDefaultBank {} {
+    # set the default instrument parameter set to follow the bank # when the 
+    # numbers of banks in each place agree. Do this when the data bank # is set
+    global newhist
+    if {[llength $newhist(banklist)] == $newhist(instbanks)} {
+        set newhist(setnum) $newhist(banknum)
+    }
+    SetTmax
+}
+
 proc SetTmax {} {
+    # set the default data range when the data or instrument parameter set is changed
     global newhist
+    # mode must be t-max or 2theta, at least for now
+    if {$newhist(LimitMode) != 1} return
+    # is a instrument parameter file loaded? If not, try again later
+    if {[string trim $newhist(instfile)] == ""} return
+    # get data bank number, test if valid
     set num $newhist(banknum)
+    if {[catch {expr $num}]} {return}
     if {$newhist(insttype) == "TOF"} {
         set newhist(2tLimit) [expr {$newhist(tmin$num) / 10.}]
-        if {[llength $newhist(banklist)] == $newhist(instbanks)} {
-            set newhist(setnum) $newhist(banknum)
-            # at Ashfia's request, override the bank header # with the 
-            # value from the instrument parameter file.
-            catch {
-                set s $newhist(setnum)
-                foreach {x tmin tmax x} $newhist(inst${s}ITYP) {}
-                if {$tmin > 0} {set newhist(2tLimit) $tmin}
-            }
+        # at Ashfia's request, override the bank header # with the 
+        # value from the instrument parameter file.
+        catch {
+            set s $newhist(setnum)
+            foreach {x tmin tmax x} $newhist(inst${s}ITYP) {}
+            if {$tmin > 0} {set newhist(2tLimit) $tmin}
         }
     } else {
         set newhist(2tLimit) $newhist(tmax$num)
     }
-    set newhist(LimitMode) 1
-
 }
 
@@ -819 +831 @@
         }
         grid [radiobutton $np.set.$i -text $i \
-                -command "PostDummyOpts $np; ValidateDummyHist $np" \
+                -command "PostInstBankopts $np; ValidateDummyHist $np" \
                 -variable newhist(setnum) -value $i] \
                 -column [incr col] -row $row -sticky w
         if {$newhist(instbanks) == 1} {set newhist(setnum) $i}
     }
-    if {$newhist(dummy)} {PostDummyOpts $np; ValidateDummyHist $np}
+    if {$newhist(dummy)} {PostInstBankopts $np; ValidateDummyHist $np}
     LabelInstParm
     SetMultipleAdd $np
@@ -1023 +1035 @@
     update
 }
-#--- Dummy histogram stuff
-proc PostDummyOpts {np} {
+#--- Respond to the setting of the bank # for the Instrument parameter file.
+proc PostInstBankopts {np} {
     global newhist
     if {$newhist(dummy)} {
@@ -1084 +1096 @@
         grid $np.cb4 -column 2 -row 20 -sticky w
         grid $np.cb5 -column 2 -row 19 -sticky w
-     }
+        SetTmax
+    }
 }
 
@@ -1337 +1350 @@
     grid [radiobutton $top.vartyp.cb5 -text "Q-max\n(A-1)" -variable newhist(LimitMode) \
             -value 2] -column 2 -row 1 -sticky w
-    set newhist(LimitMode) 1
     
     grid [button $top.add -text Add -command "destroy $np"] -column 0 -row 3
@@ -2519 +2531 @@
         incr expgui(changed)
     }
+    set expmap(atomlist_$phase) {}
     RecordMacroEntry "incr expgui(changed)" 0
     # write new atoms from table as input to exptool
     set errmsg [runAddAtoms $phase $atomlist]
     RecordMacroEntry "runAddAtoms $phase [list $atomlist]" 0
+    SpaceGroupWarnings "" $phase $spg
     return $errmsg
+}
+
+proc SpaceGroupWarnings {warn phase spg} {
+    # warning on possible origin 1 setting
+    set shift [GetOrigin1Shift $phase]
+    if {$shift != ""} {
+        append warn "Note that this space group ($spg) has both Origin 1 and Origin 2 settings. Origin 2 must be used in GSAS. Please check atom multiplicities (or use the Results/composition command) to verify you have the correct origin setting. Note that the Xform Atoms/Xform Origin 1 to Origin 2 button can be used to correct this.\n"
+    }
+    if {$warn != ""} {
+        MyMessageBox -parent . -title "Space Group Note" \
+            -message $warn -icon warning
+    }
 }
 
@@ -2716 +2742 @@
 set newhist(dummy) 0
 set newhist(instfiletext) {}
+set newhist(instbanks) {}