Changeset 1121 for branches/sandbox

Timestamp:

Mar 23, 2011 5:00:54 PM (13 years ago)

Author:

toby

Message:

 

Location:

branches/sandbox

Files:

• addcmds.tcl (modified) (19 diffs)
• rbimport_cartesian.tcl (added)
• rbimport_zmatrix.tcl (added)

branches/sandbox/addcmds.tcl

@@ -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
@@ -1936 +1948 @@
                 ] -row 2 -column 0 -columnspan 10
     }
+
+    # allow fixing of atom coordinates
+    if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
+        grid [TitleFrame $w.10 -bd 6 -relief groove \
+                -text "Fix Atom$suffix Coordinates"] \
+                -row 9 -column 0 -columnspan 10 -sticky news
+        set fix [$w.10 getframe]
+        Fix_Initialize $numberList
+
+        label $fix.xlab -text "  x  " -width 8
+        label $fix.ylab -text "  y  " -width 8
+        label $fix.zlab -text "  z  " -width 8
+        grid $fix.xlab -row 2 -column 0
+        grid $fix.ylab -row 2 -column 1
+        grid $fix.zlab -row 2 -column 2
+
+
+        button $fix.x -text "$::fix_state_X" -width 8 \
+               -command "Fix_Atoms $phase [list $numberList] X $fix.x;
+               Fix_Write
+               DisplayAllAtoms $phase"
+
+        button $fix.y -text "$::fix_state_Y" -width 8 \
+                -command "Fix_Atoms $phase [list $numberList] Y $fix.y
+                Fix_Write
+                DisplayAllAtoms $phase"
+        button $fix.z -text "$::fix_state_Z" -width 8 \
+                -command "Fix_Atoms $phase [list $numberList] Z $fix.z
+                Fix_Write
+                DisplayAllAtoms $phase"
+        grid $fix.x -row 3 -column 0
+        grid $fix.y -row 3 -column 1
+        grid $fix.z -row 3 -column 2
+    }
+    #xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+    grid rowconfigure $w 11 -minsize 5
+    grid [frame $w.b] -row 12 -column 0 -columnspan 10 -sticky ew
+    pack [button $w.b.3 -text Close -command "destroy $w"] -side left \
+            -padx 5 -pady 5
+    pack [button $w.b.help -text Help -bg yellow \
+            -command "MakeWWWHelp expgui2.html xform"] -side right \
+            -padx 5 -pady 5
+    bind $w <Return> "destroy $w"
+
+    # force the window to stay on top
+    putontop $w
+    focus $w.b.3
+    tkwait window $w
+    afterputontop
+    # if there are selected atoms, reset their display
+    if {[llength $expgui(selectedatomlist)] != 0} editRecord
+}
+
 #xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x
 
@@ -1956 +2022 @@
              }
      }
-
-             set ::fix_state_X [Fix_State 1 $numberList X]
-             set ::fix_state_Y [Fix_State 1 $numberList Y]
-             set ::fix_state_Z [Fix_State 1 $numberList Z]
-
+    set ::fix_state_X [Fix_State 1 $numberList X]
+    set ::fix_state_Y [Fix_State 1 $numberList Y]
+    set ::fix_state_Z [Fix_State 1 $numberList Z]
 }
 
@@ -1966 +2030 @@
      set status_fixed "-1"
      set status_unfixed "-1"
-     puts "$coord before: $status_fixed $status_unfixed"
+     #puts "$coord before: $status_fixed $status_unfixed"
      foreach i $numberList {
              set temp [info exists ::fix_param($phase,$i,$coord)]
@@ -1973 +2037 @@
              if {$temp == 0} {set status_unfixed 1}
      }
-     puts "$coord after $status_fixed $status_unfixed"
+     #puts "$coord after $status_fixed $status_unfixed"
      if {$status_fixed == 1 && $status_unfixed != 1} {return "fixed"}
      if {$status_fixed == 1 && $status_unfixed == 1} {return "mixed"}
@@ -1981 +2045 @@
 proc Fix_Write {} {
       incr ::expgui(changed)
-      puts "Prepare to write [array names ::fix_Param]"
+      #puts "Prepare to write [array names ::fix_Param]"
       foreach j [array names ::fix_param] {
              regexp {[0-9]+} $j  temp_phase
@@ -1994 +2058 @@
      foreach i $phaselist {
              catch {atom_constraint_write $i $fix_list($i)}
-             puts $fix_list($i)
+             #puts $fix_list($i)
      }
 }
@@ -2000 +2064 @@
 proc Fix_Atoms {phase numberList coord but} {
 #     puts "before  ::fix_state_$coord [set ::fix_state_$coord]"
-     puts " before operationi: $::fix_list($coord,$phase)"
+     #puts " before operationi: $::fix_list($coord,$phase)"
      switch [set ::fix_state_$coord] {
      "unfixed" {$but config -text "fixed"
@@ -2013 +2077 @@
      }
      if {[set ::fix_state_$coord] == "fixed"} {
-        puts "fixing atom number $numberList"
+        #puts "fixing atom number $numberList"
         foreach i $numberList {
                 lappend ::fix_list($coord,$phase) $i
@@ -2021 +2085 @@
      }
      if {[set ::fix_state_$coord] == "unfixed"} {
-        puts "unfixing atoms $numberList"
+        #puts "unfixing atoms $numberList"
         foreach i $numberList {
            set temp [lsearch $::fix_list($coord,$phase) $i]
@@ -2030 +2094 @@
         }
      }
-     puts "after operation: $::fix_list($coord,$phase)"
-
-
-}
-
-#******Main Fixing Program
-    if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
-        grid [TitleFrame $w.10 -bd 6 -relief groove \
-                -text "Fix Atom$suffix Coordinates"] \
-                -row 9 -column 0 -columnspan 10 -sticky news
-        set fix [$w.10 getframe]
-        Fix_Initialize $numberList
-
-        label $fix.xlab -text "  x  " -width 8
-        label $fix.ylab -text "  y  " -width 8
-        label $fix.zlab -text "  z  " -width 8
-        grid $fix.xlab -row 2 -column 0
-        grid $fix.ylab -row 2 -column 1
-        grid $fix.zlab -row 2 -column 2
-
-
-        button $fix.x -text "$::fix_state_X" -width 8 \
-               -command "Fix_Atoms $phase [list $numberList] X $fix.x;
-               Fix_Write
-               DisplayAllAtoms $phase"
-
-        button $fix.y -text "$::fix_state_Y" -width 8 \
-                -command "Fix_Atoms $phase [list $numberList] Y $fix.y
-                Fix_Write
-                DisplayAllAtoms $phase"
-        button $fix.z -text "$::fix_state_Z" -width 8 \
-                -command "Fix_Atoms $phase [list $numberList] Z $fix.z
-                Fix_Write
-                DisplayAllAtoms $phase"
-        grid $fix.x -row 3 -column 0
-        grid $fix.y -row 3 -column 1
-        grid $fix.z -row 3 -column 2
-    }
-
-
-
-
-#xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
-
-    grid rowconfigure $w 11 -minsize 5
-    grid [frame $w.b] -row 12 -column 0 -columnspan 10 -sticky ew
-    pack [button $w.b.3 -text Close -command "destroy $w"] -side left \
-            -padx 5 -pady 5
-    pack [button $w.b.help -text Help -bg yellow \
-            -command "MakeWWWHelp expgui2.html xform"] -side right \
-            -padx 5 -pady 5
-    bind $w <Return> "destroy $w"
-
-    # force the window to stay on top
-    putontop $w
-    focus $w.b.3
-    tkwait window $w
-    afterputontop
-    # if there are selected atoms, reset their display
-    if {[llength $expgui(selectedatomlist)] != 0} editRecord
-}
-
+     #puts "after operation: $::fix_list($coord,$phase)"
+}
 
 
@@ -2869 +2873 @@
 set newhist(dummy) 0
 set newhist(instfiletext) {}
+set newhist(instbanks) {}