Changeset 1007 for branches/sandbox

Timestamp:

Sep 16, 2010 4:27:48 PM (10 years ago)

Author:

chlake

Message:

relabel constraints tab (need a better label!)
readexp: breakup lines w/o spaces
distrest: wipe old entry vals; reload rests after save; generate DISAGL file as needed, add pleasewait

Location:

branches/sandbox

Files:

• distrest.tcl (modified) (9 diffs)
• expgui (modified) (1 diff)
• readexp.tcl (modified) (1 diff)

branches/sandbox/distrest.tcl

@@ -101 +101 @@
         # switch to run disagl here someday
         if {[file exists $filename]} {
-                puts "$filename from [pwd] is opened"
+                #puts "$filename from [pwd] is opened"
                 set fh [open $filename r]
 #               puts $fh
@@ -149 +149 @@
               set t2 [string map {" " ""} [set t1 $initsoftpar($x)]]
 
-              set z [info exists ::sr_restraintdist($t2)]
-              if {$z == 0} {
-                            set ::sr_restraintdist($t2) ""
-                            set ::sr_restraintesd($t2) ""
-                            }
+#              set z [info exists ::sr_restraintdist($t2)]
+#              if {$z == 0} {
+#                            set ::sr_restraintdist($t2) ""
+#                            set ::sr_restraintesd($t2) ""
+#                            }
 
               #extract bond distance
@@ -220 +220 @@
        } else {
          if {$::sr_distance_button == 1} {
-             puts "distance"
+             #puts "distance"
              set sr_prsort [lsort -increasing -index 8 $::sr_bond_list]
              $dlabel1 config -text "Distance \u2193"
@@ -317 +317 @@
                                           checkbutton $main.sr_crestraint$i -variable ::sr_crestraint([lindex $rprint 13])
                                           } else {
-                                          label $main.restraint$i -width 8 -textvariable ::sr_restraintdist([lindex $rprint 13]) -takefocus 1
-                                          label $main.restesd$i -width 8 -textvariable ::sr_restraintesd([lindex $rprint 13]) -takefocus 1
+                                          label $main.restraint$i -width 8 -textvariable ::sr_restraintdist([lindex $rprint 13]) -takefocus 1  -justify center -anchor center
+                                          label $main.restesd$i -width 8 -textvariable ::sr_restraintesd([lindex $rprint 13]) -takefocus 1   -justify center -anchor center
                                           }
                                           incr rownum
@@ -383 +383 @@
 #**************************************************************************************
 proc SR_Load_Restraints {args} {
+
+catch {unset ::sr_restraintdist}
+catch {unset ::sr_restraintesd}
 set temp_res [SoftConst restraintlist]
 set lenr [llength $temp_res]
@@ -445 +448 @@
                                 lappend new_list $temp
 
-                    } else {
-                           unset ::sr_restraintdist([lindex $temp 13])
-                           unset ::sr_restraintesd([lindex $temp 13])
+#                    } else {
+#                           unset ::sr_restraintdist([lindex $temp 13])
+#                           unset ::sr_restraintesd([lindex $temp 13])
                            }
           }
-          puts $sr_write
+          #puts $sr_write
           # put the entire restraint list back into the .EXP file
           SoftConst restraintlist set $sr_write
@@ -460 +463 @@
           set ::sr_display_mode noedit
           afterputontop
+          SR_Rest_Only
           DisplayDistanceRestraints
      } else {
@@ -668 +672 @@
 #*************************************************************************
 proc SR_Initialize {} {
-catch {unset ::sr_restraintdist}
-catch {unset ::sr_restraintesd}
+#catch {unset ::sr_restraintdist}
+#catch {unset ::sr_restraintesd}
 
 set ::sr_atom1_button 1
@@ -711 +715 @@
 
 proc SR_TEST {} {
+     global expgui
+     pleasewait "searching interatomic distances"
+     set root [file root $expgui(expfile)]
+     catch {file delete -force $root.disagl}
      set ::sr_display_mode edit
-     SR_Read_Distances test2.disagl
+     close [open disagl.inp w]
+     catch {exec [file join $expgui(gsasexe) disagl] \
+                [file tail $root] < disagl.inp > disagl.out}
+     catch {file delete -force disagl.inp disagl.out}
+     if {! [file exists $root.disagl]} {
+            MyMessageBox -parent . -title "DISAGL Problem" \
+                -message "Unable to run DISAGL. Do you have problems writing files in [pwd]?" \
+                -icon error
+       donewait
+       return
+     }
+
+     SR_Read_Distances $root.disagl
 SR_Load_Restraints
 SR_Main_Editor
-}
-
-
-
-
-
-
-
-
-
-
-
+donewait
+}
+
+
+
+
+
+
+
+
+
+
+

branches/sandbox/expgui

@@ -3348 +3348 @@
             DisplayProfile \
             1  expgui5.html ""}
-    {consFrame    Constraints \
+    {consFrame    "Re/Constraints" \
             "source [file join $expgui(scriptdir) atomcons.tcl]; MakeConstraintsPane" \
             DisplayConstraintsPane \

branches/sandbox/readexp.tcl

@@ -2906 +2906 @@
             for {set i 1} {$i <= $ncons} {incr i} {
                 set fi [string toupper [format %.4x $i]]
-                lappend conslist [string trim [readexp "${key}BD$fi"]]  
+                set line [readexp "${key}BD$fi"]
+                set const {}
+                foreach len {3 5 5 3 3 3 3 3 6 6} {
+                  set lenm1 [expr {$len - 1}]
+                  lappend const [string trim [string range $line 0 $lenm1]]
+                  set line [string range $line $len end]
+                }
+                lappend conslist $const
             }
             return $conslist