Changeset 1032


Ignore:
Timestamp:
Oct 19, 2010 10:50:21 PM (11 years ago)
Author:
toby
Message:

fix creation of soft constr histogram

Location:
branches/sandbox
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • branches/sandbox/distrest.tcl

    r1031 r1032  
    523523            #       set temp [lindex $::sr_bond_list $i]
    524524
    525             catch {
     525            if {[catch {
    526526                if {[string trim $::sr_restraintdist([lindex $temp 13])] != ""} {
    527527                    set softrest "[lindex $temp 0] [lindex $temp 1] \
     
    531531                                $::sr_restraintesd([lindex $temp 13])"
    532532                    lappend sr_write $softrest
    533                     lappend new_list $temp
     533                    #lappend new_list $temp
    534534                }
    535             }
     535            } errmsg]} {puts "error: $errmsg"}
    536536        }
    537537        #
    538538        #puts $sr_write
    539539        # put the entire restraint list back into the .EXP file
     540        #puts "SoftConst restraintlist set $sr_write"
    540541        SoftConst restraintlist set $sr_write
    541         set ::sr_bond_list $new_list
     542        #set ::sr_bond_list $new_list
    542543        # indicate a change to the .EXP file
    543544        incr ::expgui(changed)
     
    623624    label $srcb1.dmaxlabel    -text "Dmax"
    624625    label $srcb2.restlabel    -text "Restraint Value" -width 16 -anchor w
    625     label $srcb2.restlabelesd -text "esd"
     626    label $srcb2.restlabelesd -text "Tolerance"
    626627
    627628    eval tk_optionMenu $srcb1.atom1 ::sr_entryvar(softatom1) "[lsort [array names ::sr_lookuplist1${::sr_entryvar(softphase)}]] all"
  • branches/sandbox/readexp.tcl

    r1021 r1032  
    30863086        }
    30873087    }
    3088     if {$HST == ""} {return "1"}
    30893088    if {$HST <=9} {
    30903089        set key "HST  $HST"
     
    31063105            makeexprec $key
    31073106        }
    3108         setexp $key "RSN" [expr 3 + 5*(($HST-1) % 12)] 5
     3107        setexp $key "RSN " [expr 3 + 5*(($HST-1) % 12)] 5
    31093108        # create other HST  xx recs
    31103109        if {$HST <=9} {
     
    31173116        makeexprec "$key FACTR"
    31183117        makeexprec "$key NBNDS"
     3118        mapexp
     3119    } elseif {$HST == ""} {
     3120        if $::expgui(debug) {puts "no restraints"}
     3121        return "1"
    31193122    }
    31203123
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