| [151] | 1 | # $Revision: 930 $ $Date: 2009-12-04 23:14:35 +0000 (Fri, 04 Dec 2009) $ |
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| [131] | 2 | # initial constraint sort mode |
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| 3 | set expcons(sortmode) num |
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| 4 | # size of constraint box |
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| 5 | set expcons(height) 300 |
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| 6 | |
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| [543] | 7 | # this is used once to create the constraint page |
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| [131] | 8 | proc MakeConstraintsPane {} { |
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| [543] | 9 | global expgui expcons expmap |
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| [131] | 10 | # create the notebook |
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| 11 | grid [NoteBook $expgui(consFrame).n -bd 2 -side bottom] -sticky news |
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| [543] | 12 | source [file join $expgui(scriptdir) profcons.tcl] |
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| 13 | } |
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| 14 | |
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| 15 | # this is used to update the contents of the constraint page when displayed |
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| 16 | proc DisplayConstraintsPane {} { |
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| 17 | global expgui expcons expmap |
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| [131] | 18 | # create pages for each of the constraint "subpages" |
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| [543] | 19 | catch {$expgui(consFrame).n delete atomic} |
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| 20 | catch {$expgui(consFrame).n delete macro} |
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| 21 | catch {$expgui(consFrame).n delete profile} |
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| 22 | set atom normal |
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| 23 | set mm disabled |
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| 24 | if {[llength $expmap(phasetype)] == 0} { |
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| 25 | set atom disabled |
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| 26 | } elseif {[lindex $expmap(phasetype) 0] == 4} { |
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| 27 | set mm normal |
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| 28 | if {[llength $expmap(phasetype)] == 1} { |
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| 29 | set atom disabled |
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| 30 | } |
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| 31 | } |
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| [131] | 32 | set expcons(atommaster) [\ |
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| 33 | $expgui(consFrame).n insert end atomic -text Atomic \ |
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| [543] | 34 | -state $atom \ |
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| [131] | 35 | -createcmd "MakeAtomsConstraintsPane" \ |
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| [543] | 36 | -raisecmd "DisplayAtomConstraints"] |
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| 37 | set expcons(mmatommaster) [\ |
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| 38 | $expgui(consFrame).n insert end macro -text Macromol \ |
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| 39 | -state $mm \ |
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| 40 | -createcmd "MakeAtomsConstraintsPane mm" \ |
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| 41 | -raisecmd "DisplayAtomConstraints mm"] |
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| [233] | 42 | # profile constraints page |
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| [543] | 43 | set expcons(profilemaster) [\ |
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| 44 | $expgui(consFrame).n insert end profile -text Profile \ |
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| 45 | -createcmd "MakeProfileConstraintsPane" \ |
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| 46 | -raisecmd "DisplayProfileConstraints"] |
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| [150] | 47 | set page [$expgui(consFrame).n raise] |
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| 48 | # open the atom constraints page if no page is open |
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| 49 | if {$page == ""} { |
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| [543] | 50 | foreach page [$expgui(consFrame).n pages] { |
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| 51 | # loop to the first non-disabled page |
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| 52 | if {[$expgui(consFrame).n itemcget $page -state] == "normal"} { |
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| 53 | $expgui(consFrame).n raise $page |
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| 54 | return |
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| 55 | } |
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| 56 | } |
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| [150] | 57 | } else { |
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| 58 | set pageupdate [$expgui(consFrame).n itemcget $page -raisecmd] |
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| 59 | catch $pageupdate |
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| 60 | } |
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| 61 | } |
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| 62 | |
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| [543] | 63 | # fill the atom/mm constraints pane |
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| 64 | proc MakeAtomsConstraintsPane {"mode {}"} { |
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| [131] | 65 | global expgui expcons |
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| [543] | 66 | if {$mode == "mm"} { |
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| 67 | set frm mmatommaster |
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| 68 | } else { |
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| 69 | set frm atommaster |
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| 70 | } |
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| [131] | 71 | |
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| [543] | 72 | grid [button $expcons($frm).new -text "New Constraint" \ |
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| 73 | -command "EditAtomConstraint new [list $mode]"] \ |
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| [131] | 74 | -column 0 -sticky sw -row 1 |
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| [543] | 75 | grid [button $expcons($frm).del -text "Delete" \ |
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| 76 | -command "DeleteAtomConstraints [list $mode]"] \ |
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| [131] | 77 | -column 1 -sticky se -row 1 |
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| [543] | 78 | grid [canvas $expcons($frm).canvas \ |
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| [131] | 79 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
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| [543] | 80 | -yscrollcommand "$expcons($frm).scroll set"] \ |
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| [131] | 81 | -column 0 -row 0 -columnspan 2 -sticky nsew |
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| [543] | 82 | grid columnconfigure $expcons($frm) 0 -weight 1 |
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| 83 | grid rowconfigure $expcons($frm) 0 -weight 1 |
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| 84 | grid rowconfigure $expcons($frm) 1 -pad 5 |
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| 85 | scrollbar $expcons($frm).scroll \ |
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| 86 | -command "$expcons($frm).canvas yview" |
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| [131] | 87 | } |
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| 88 | |
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| 89 | |
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| [543] | 90 | # this is called to display the constraints on atomic/mm parameters |
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| 91 | proc DisplayAtomConstraints {"mode {}"} { |
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| [131] | 92 | global expgui expcons expmap |
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| [543] | 93 | if {$mode == "mm"} { |
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| 94 | set frm mmatommaster |
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| 95 | } else { |
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| 96 | set frm atommaster |
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| 97 | } |
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| 98 | catch {destroy $expcons($frm).canvas.fr} |
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| 99 | set top [frame $expcons($frm).canvas.fr] |
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| 100 | $expcons($frm).canvas create window 0 0 -anchor nw -window $top |
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| [131] | 101 | |
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| 102 | # get a list of constraints |
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| 103 | set expcons(lastconstr) 0 |
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| 104 | set expcons(clist) {} |
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| 105 | set i 0 |
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| 106 | catch {unset varlist} |
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| 107 | while {[set clist [constrinfo atom get [incr i]]] != -1} { |
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| [198] | 108 | set clist [lsort -index 1 $clist] |
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| [131] | 109 | if {$expcons(sortmode) == "num"} { |
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| 110 | set sortvar $i |
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| 111 | } elseif {$expcons(sortmode) == "var"} { |
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| 112 | set sortvar [lindex [lindex $clist 0] 2] |
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| 113 | } elseif {$expcons(sortmode) == "atom"} { |
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| 114 | set sortvar [lindex [lindex $clist 0] 1] |
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| 115 | if {$sortvar == "ALL"} {set sortvar 0} |
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| 116 | } elseif {$expcons(sortmode) == "phase"} { |
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| 117 | set sortvar [lindex [lindex $clist 0] 0] |
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| 118 | } |
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| 119 | # tabulate a list where each phase-atom-var is referenced |
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| 120 | foreach item $clist { |
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| 121 | set phase [lindex $item 0] |
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| 122 | set atom [lindex $item 1] |
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| 123 | if {$atom == "ALL"} {set atom $expmap(atomlist_$phase)} |
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| 124 | foreach a $atom { |
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| 125 | set key [lindex $item 2]_${phase}_${a} |
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| 126 | lappend varlist($key) $i |
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| 127 | } |
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| 128 | } |
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| 129 | lappend expcons(clist) [list $sortvar $i $clist] |
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| 130 | } |
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| 131 | # were any variables referenced more than once? |
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| 132 | |
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| 133 | set problems {} |
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| 134 | foreach key [array names varlist] { |
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| 135 | if {[llength $varlist($key)] > 1} { |
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| 136 | append problems " $varlist($key)" |
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| 137 | } |
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| 138 | } |
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| 139 | # column headings |
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| 140 | set row 0 |
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| 141 | set col -1 |
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| [543] | 142 | if {$mode == "mm"} { |
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| 143 | set head {# "" "" \ |
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| 144 | "" Atom(s) Variable Multiplier \ |
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| 145 | "" Atom(s) Variable Multiplier \ |
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| 146 | "" Delete} |
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| 147 | } else { |
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| 148 | set head {# "" Phase \ |
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| 149 | "" Atom(s) Variable Multiplier \ |
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| 150 | "" Atom(s) Variable Multiplier \ |
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| 151 | "" Delete} |
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| 152 | } |
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| 153 | foreach lbl $head { |
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| [131] | 154 | incr col |
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| 155 | if {$lbl != ""} { |
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| 156 | grid [label $top.t$col -text $lbl] -column $col -row $row |
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| 157 | } |
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| 158 | } |
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| 159 | # make some column headings into buttons |
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| 160 | foreach col {0 2 4 5} val {num phase atom var} { |
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| [543] | 161 | catch { |
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| 162 | $top.t$col config -relief raised -bd 2 |
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| 163 | bind $top.t$col <1> \ |
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| 164 | "set expcons(sortmode) $val; DisplayAtomConstraints [list $mode]" |
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| 165 | } |
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| [131] | 166 | } |
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| 167 | # extra column spacing |
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| 168 | foreach col {1 2 4 5 6 8 9 10} { |
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| 169 | grid columnconfig $top $col -pad 6 |
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| 170 | } |
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| 171 | set i 0 |
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| 172 | if {$expcons(sortmode) == "var"} { |
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| 173 | set sortlist [lsort -index 0 -ascii $expcons(clist)] |
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| 174 | } else { |
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| 175 | set sortlist [lsort -index 0 -integer $expcons(clist)] |
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| 176 | } |
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| 177 | foreach item $sortlist { |
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| 178 | set clist [lindex $item 2] |
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| 179 | set num [lindex $item 1] |
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| 180 | incr i |
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| 181 | # row separator |
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| 182 | grid [frame $top.sp$row -bd 8 -bg white] \ |
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| 183 | -columnspan 20 -column 0 -row [incr row] -sticky nsew |
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| 184 | grid rowconfig $top $row -minsize 2 -pad 2 |
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| 185 | set startrow [incr row] |
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| 186 | catch {unset atomlist} |
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| 187 | # make a list of unique phase #, variables & multipliers |
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| 188 | foreach item $clist { |
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| 189 | set key [lindex $item 0]_[lindex $item 2]_[lindex $item 3] |
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| 190 | lappend atomlist($key) [lindex $item 1] |
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| 191 | } |
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| 192 | set phprev 0 |
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| 193 | incr row -1 |
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| [543] | 194 | set col 1 |
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| [131] | 195 | foreach key [lsort [array names atomlist]] { |
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| 196 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
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| 197 | if {$phase != $phprev} { |
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| 198 | set col 1 |
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| 199 | if {$phprev!= 0} { |
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| 200 | grid [frame $top.sp$row -bg white] \ |
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| 201 | -columnspan 14 -column 2 \ |
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| 202 | -row [incr row] -sticky nsew |
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| 203 | grid rowconfig $top $row -minsize 1 |
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| 204 | } |
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| [543] | 205 | if {$mode == "mm"} { |
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| 206 | incr col |
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| 207 | incr row |
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| 208 | } else { |
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| 209 | grid [label $top.c${col}$row -text $phase] \ |
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| 210 | -column [incr col] -row [incr row] |
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| 211 | } |
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| [131] | 212 | set phprev $phase |
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| 213 | } |
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| 214 | incr col |
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| 215 | if {$col > 8} { |
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| 216 | incr row |
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| 217 | set col 3 |
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| 218 | } |
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| 219 | grid [label $top.c${col}$row \ |
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| [543] | 220 | -justify left \ |
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| 221 | -text [CompressList $atomlist($key) 20]] \ |
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| [131] | 222 | -column [incr col] -row $row -sticky w |
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| 223 | grid [label $top.c${col}$row -text $var] \ |
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| 224 | -column [incr col] -row $row |
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| [349] | 225 | set vallbl $top.c${col}$row |
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| 226 | grid [label $vallbl -text "x $mult"] \ |
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| [131] | 227 | -column [incr col] -row $row |
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| [349] | 228 | if {$mult < 0} { |
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| 229 | $vallbl config -bg beige |
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| [131] | 230 | } |
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| 231 | } |
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| 232 | grid [button $top.but$row -text "edit" \ |
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| [543] | 233 | -command "EditAtomConstraint $num [list $mode]"] \ |
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| [131] | 234 | -column 1 -row $startrow \ |
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| 235 | -rowspan [expr 1 + $row - $startrow] |
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| 236 | set expcons(delete$num) 0 |
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| 237 | grid [checkbutton $top.del$row \ |
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| 238 | -variable expcons(delete$num)] \ |
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| 239 | -column 12 -row $startrow \ |
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| 240 | -rowspan [expr 1 + $row - $startrow] |
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| 241 | if {[lsearch $problems $num] == -1} { |
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| 242 | grid [label $top.l$i -text $num] \ |
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| 243 | -column 0 -row $startrow \ |
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| 244 | -rowspan [expr 1 + $row - $startrow] |
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| 245 | } else { |
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| 246 | grid [label $top.l$i -text $num -fg red] \ |
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| 247 | -column 0 -row $startrow \ |
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| 248 | -rowspan [expr 1 + $row - $startrow] |
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| 249 | } |
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| 250 | set expcons(lastconstr) \ |
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| 251 | [expr $expcons(lastconstr) > $num ? \ |
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| 252 | $expcons(lastconstr) : $num ] |
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| 253 | } |
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| 254 | # row separator |
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| 255 | grid [frame $top.sp$row -bd 8 -bg white] \ |
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| 256 | -columnspan 16 -column 0 -row [incr row] -sticky nsew |
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| 257 | grid rowconfig $top $row -minsize 2 -pad 2 |
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| 258 | # column separators |
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| 259 | foreach col {3 7 11} { |
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| 260 | grid [frame $top.vs${col}$row -bd 8 -bg white] \ |
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| 261 | -column $col -row 0 -rowspan $row -sticky nsew |
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| 262 | grid columnconfig $top $col -minsize 2 -pad 2 |
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| 263 | } |
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| 264 | # resize the canvas & scrollbar |
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| 265 | update idletasks |
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| 266 | set sizes [grid bbox $top] |
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| [543] | 267 | $expcons($frm).canvas config -scrollregion $sizes |
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| [131] | 268 | set hgt [lindex $sizes 3] |
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| 269 | # set the maximum height for the canvas from the frame |
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| 270 | set maxheight [expr \ |
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| 271 | [winfo height [winfo parent $expgui(consFrame)]] - 130] |
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| 272 | |
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| 273 | # use the scroll for BIG constraint lists |
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| 274 | if {$hgt > $maxheight} { |
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| [543] | 275 | grid $expcons($frm).scroll -sticky ns -column 2 -row 0 |
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| [131] | 276 | } |
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| [543] | 277 | $expcons($frm).canvas config \ |
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| [131] | 278 | -height $maxheight \ |
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| 279 | -width [lindex $sizes 2] |
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| [233] | 280 | $expgui(consFrame).n compute_size |
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| 281 | # report constraint errors |
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| [131] | 282 | set msg {} |
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| 283 | foreach key [lsort [array names varlist]] { |
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| 284 | if {[llength $varlist($key)] > 1} { |
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| 285 | regexp {(.*)_(.*)_(.*)} $key dummy var phase atom |
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| 286 | append msg " $var for atom $atom (phase $phase) is in" |
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| [543] | 287 | append msg " constraints [CompressList $varlist($key) 40]\n" |
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| [131] | 288 | } |
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| 289 | } |
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| 290 | $expgui(consFrame).n compute_size |
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| 291 | update idletasks |
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| 292 | if {$msg != ""} { |
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| 293 | set msg "Error: an atomic parameter can appear in only one constraint. Here is a list of parameters that are referenced in more than one constraint:\n\n$msg" |
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| [318] | 294 | MyMessageBox -icon error -message $msg \ |
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| 295 | -helplink "expgui6.html AtomConstraintsError" \ |
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| 296 | -parent [winfo toplevel $expgui(consFrame)] |
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| [131] | 297 | } |
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| 298 | } |
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| 299 | |
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| 300 | # this is called to delete an atomic constraint |
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| [543] | 301 | proc DeleteAtomConstraints {mode} { |
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| [131] | 302 | global expcons expgui |
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| 303 | # get the constraints to delete |
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| 304 | set dellist {} |
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| 305 | for {set i 1} {$i <= $expcons(lastconstr)} {incr i} { |
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| 306 | if $expcons(delete$i) {lappend dellist $i} |
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| 307 | } |
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| 308 | # nothing to delete? |
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| 309 | if {$dellist == ""} return |
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| 310 | if {[MyMessageBox -message \ |
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| 311 | "Do you want to delete constraint(s) [CompressList $dellist]?" \ |
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| 312 | -parent [winfo toplevel $expcons(atommaster)] \ |
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| 313 | -type {No Delete} -default no] == "no"} return |
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| 314 | foreach num [lsort -decreasing -integer $dellist] { |
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| 315 | constrinfo atom delete $num |
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| [906] | 316 | RecordMacroEntry "constrinfo atom delete $num" 0 |
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| [131] | 317 | incr expgui(changed) |
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| 318 | } |
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| [906] | 319 | RecordMacroEntry "incr expgui(changed)" 0 |
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| [543] | 320 | DisplayAtomConstraints $mode |
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| [131] | 321 | } |
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| 322 | |
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| 323 | # called to edit a single constraint set |
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| [543] | 324 | proc EditAtomConstraint {num mode} { |
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| [131] | 325 | global expcons expmap expgui |
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| 326 | |
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| 327 | set top {.editcons} |
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| 328 | catch {toplevel $top} |
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| [543] | 329 | |
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| 330 | if {$mode == "mm"} {pleasewait "making window..."} |
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| 331 | |
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| [318] | 332 | bind $top <Key-F1> "MakeWWWHelp expgui6.html EditAtomConstraints" |
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| [131] | 333 | eval destroy [grid slaves $top] |
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| 334 | if {$num == "new"} { |
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| 335 | wm title $top "New Constraint" |
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| 336 | set clist {} |
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| 337 | grid [label $top.top -text "Editing new constraint"] \ |
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| 338 | -column 0 -row 0 -columnspan 4 |
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| 339 | |
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| 340 | } else { |
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| 341 | wm title $top "Constraint #$num" |
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| 342 | set clist [constrinfo atom get $num] |
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| 343 | grid [label $top.top -text "Editing constraint #$num"] \ |
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| 344 | -column 0 -row 0 -columnspan 4 |
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| 345 | } |
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| 346 | # column headings |
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| 347 | grid [canvas $top.canvas \ |
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| 348 | -scrollregion {0 0 5000 500} -width 100 -height 50 \ |
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| 349 | -xscrollcommand "$top.scroll set"] \ |
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| 350 | -column 0 -row 1 -columnspan 4 -sticky nsew |
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| 351 | grid columnconfigure $top 3 -weight 1 |
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| 352 | grid rowconfigure $top 1 -weight 1 |
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| 353 | catch {destroy $top.scroll} |
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| 354 | scrollbar $top.scroll -orient horizontal \ |
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| 355 | -command "$top.canvas xview" |
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| 356 | # grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
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| 357 | # create a scrollable frame inside the canvas |
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| [418] | 358 | set cfr [frame $top.canvas.fr -class Coord] |
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| [131] | 359 | $top.canvas create window 0 0 -anchor nw -window $cfr |
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| 360 | |
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| 361 | grid [button $top.add -text "New Column" \ |
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| [543] | 362 | -command "NewAtomConstraintColumn $top $cfr $num [list $mode]"] \ |
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| [318] | 363 | -column 0 -row 3 -columnspan 2 -sticky ew |
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| [131] | 364 | grid [button $top.done -text "Save" \ |
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| [543] | 365 | -command "SaveAtomConstraint $num $top [list $mode]"] \ |
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| [318] | 366 | -column 0 -row 4 -sticky ns |
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| 367 | grid [button $top.quit -text "Cancel\nChanges" \ |
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| [543] | 368 | -command "CancelEditConstraint $top $num"] -column 1 -row 4 |
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| [318] | 369 | grid [button $top.help -text Help -bg yellow \ |
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| 370 | -command "MakeWWWHelp expgui6.html EditAtomConstraints"] \ |
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| 371 | -column 2 -row 3 -columnspan 99 -rowspan 2 -sticky e |
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| [131] | 372 | |
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| 373 | set col 0 |
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| 374 | set row 1 |
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| [543] | 375 | if {$mode == "mm"} { |
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| 376 | set head {Atom(s) Variable Multiplier} |
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| 377 | incr row 2 |
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| 378 | } else { |
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| 379 | set head {Phase Atom(s) Variable Multiplier} |
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| 380 | } |
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| 381 | foreach lbl $head { |
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| [131] | 382 | # row separator |
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| 383 | grid [frame $cfr.spc$row -bd 8 -bg white] \ |
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| 384 | -columnspan 60 -column 0 -row [incr row] -sticky nsew |
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| 385 | grid rowconfig $cfr $row -minsize 2 -pad 2 |
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| 386 | if {$lbl == ""} { |
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| 387 | incr row |
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| 388 | } else { |
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| 389 | grid [label $cfr.t$row -text $lbl] -column $col -row [incr row] |
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| 390 | } |
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| 391 | } |
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| 392 | # row separator |
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| 393 | grid [frame $cfr.spc$row -bd 8 -bg white] \ |
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| 394 | -columnspan 60 -column 0 -row [incr row] -sticky nsew |
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| 395 | grid rowconfig $cfr $row -minsize 2 -pad 2 |
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| 396 | # make a list of unique phase #, variables & multipliers |
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| 397 | catch {unset atomlist} |
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| 398 | foreach item $clist { |
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| 399 | if {$item == -1} break |
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| 400 | set key [lindex $item 0]_[lindex $item 2]_[lindex $item 3] |
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| 401 | lappend atomlist($key) [lindex $item 1] |
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| 402 | } |
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| 403 | set ic 0 |
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| 404 | foreach key [lsort [array names atomlist]] { |
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| 405 | incr ic |
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| 406 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
|---|
| [233] | 407 | } |
|---|
| [131] | 408 | # delete traces on expcons(var1) |
|---|
| 409 | foreach v [ trace vinfo expcons(var1)] { |
|---|
| 410 | eval trace vdelete expcons(var1) $v |
|---|
| 411 | } |
|---|
| 412 | # fill the listbox & set the vars |
|---|
| 413 | set ic 0 |
|---|
| 414 | foreach key [lsort [array names atomlist]] { |
|---|
| 415 | incr ic |
|---|
| 416 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
|---|
| 417 | # delete traces on expcons(phase$ic) |
|---|
| 418 | foreach v [ trace vinfo expcons(phase$ic)] { |
|---|
| 419 | eval trace vdelete expcons(phase$ic) $v |
|---|
| 420 | } |
|---|
| [543] | 421 | MakeAtomConstraintColumn $cfr $ic $col $num $mode |
|---|
| [131] | 422 | incr col 3 |
|---|
| 423 | # set the various variables |
|---|
| 424 | set expcons(phase$ic) $phase |
|---|
| 425 | set expcons(mult$ic) $mult |
|---|
| 426 | set expcons(var$ic) $var |
|---|
| 427 | FillAtomsConstraintList $ic $atomlist($key) |
|---|
| 428 | trace variable expcons(phase$ic) w "FillAtomsConstraintList $ic {}" |
|---|
| 429 | } |
|---|
| [543] | 430 | if {$num == "new"} {NewAtomConstraintColumn $top $cfr $num $mode} |
|---|
| [131] | 431 | trace variable expcons(var1) w SetVarConstraintMenu |
|---|
| 432 | SetVarConstraintMenu |
|---|
| 433 | # resize the canvas & scrollbar |
|---|
| 434 | update idletasks |
|---|
| 435 | set sizes [grid bbox $cfr] |
|---|
| 436 | $top.canvas config -scrollregion $sizes |
|---|
| 437 | set width [lindex $sizes 2] |
|---|
| 438 | # use the scroll for BIG constraints |
|---|
| 439 | if {$width > 600} { |
|---|
| 440 | set width 600 |
|---|
| 441 | grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
|---|
| 442 | } |
|---|
| 443 | $top.canvas config -height [lindex $sizes 3] -width $width |
|---|
| 444 | # force the window to stay on top |
|---|
| [543] | 445 | if {$mode == "mm"} {donewait} |
|---|
| [131] | 446 | putontop $top |
|---|
| 447 | tkwait window $top |
|---|
| 448 | afterputontop |
|---|
| 449 | } |
|---|
| 450 | |
|---|
| 451 | # called when the "Cancel Changes" button is pressed |
|---|
| [543] | 452 | proc CancelEditConstraint {top num} { |
|---|
| 453 | global expcons |
|---|
| 454 | if {$expcons(var1) == ""} {destroy $top; return} |
|---|
| 455 | if {$num == "new"} {destroy $top; return} |
|---|
| [131] | 456 | set ans [MyMessageBox -type "{Abandon Changes} {Continue Edit}" \ |
|---|
| 457 | -parent [winfo toplevel $top] -default "abandon changes" \ |
|---|
| [318] | 458 | -helplink "expguierr.html AbandonEditConstraints" \ |
|---|
| 459 | -icon warning -message \ |
|---|
| [131] | 460 | {Do you want to lose any changes made to this constraint?}] |
|---|
| 461 | if {$ans == "abandon changes"} {destroy $top} |
|---|
| 462 | } |
|---|
| 463 | |
|---|
| 464 | # called to make each column in the atom parameter dialog |
|---|
| [543] | 465 | proc MakeAtomConstraintColumn {cfr ic col num mode} { |
|---|
| [131] | 466 | global expmap expcons expgui |
|---|
| 467 | set row 1 |
|---|
| 468 | # make column separator |
|---|
| 469 | incr col 2 |
|---|
| 470 | grid [frame $cfr.sp$col -bd 8 -bg white] \ |
|---|
| 471 | -rowspan 9 -column $col -row $row -sticky nsew |
|---|
| 472 | grid columnconfig $cfr $col -minsize 2 -pad 2 |
|---|
| 473 | |
|---|
| [543] | 474 | # there should be more than one phase |
|---|
| 475 | if {[lindex $expmap(phasetype) 0] == 4} { |
|---|
| 476 | set list [lrange $expmap(phaselist) 1 end] |
|---|
| 477 | } else { |
|---|
| 478 | set list $expmap(phaselist) |
|---|
| 479 | } |
|---|
| 480 | if {$mode != "mm"} { |
|---|
| 481 | eval tk_optionMenu $cfr.phase$ic expcons(phase$ic) $list |
|---|
| 482 | grid $cfr.phase$ic -column [incr col] -row [incr row 2] -columnspan 2 |
|---|
| 483 | } else { |
|---|
| 484 | incr col |
|---|
| 485 | incr row 2 |
|---|
| 486 | } |
|---|
| [131] | 487 | # make the listbox |
|---|
| 488 | set expcons(atomlistbox$ic) $cfr.lb$ic |
|---|
| [543] | 489 | if {$mode == "mm"} { |
|---|
| 490 | set wid 21 |
|---|
| 491 | } else { |
|---|
| 492 | set wid 12 |
|---|
| 493 | } |
|---|
| 494 | grid [listbox $cfr.lb$ic -height 10 -width $wid \ |
|---|
| [131] | 495 | -exportselection 0 -selectmode extended \ |
|---|
| 496 | -yscrollcommand " $cfr.sb$ic set"] \ |
|---|
| 497 | -column $col -row [incr row 2] -sticky nse |
|---|
| 498 | bind $expcons(atomlistbox$ic) <Button-3> \ |
|---|
| 499 | "$expcons(atomlistbox$ic) selection set 0 end" |
|---|
| 500 | grid [scrollbar $cfr.sb$ic -command "$cfr.lb$ic yview"] \ |
|---|
| 501 | -column [expr 1+$col] -row $row -sticky wns |
|---|
| [543] | 502 | if {$mode == "mm" && $num == "new"} { |
|---|
| [131] | 503 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| [543] | 504 | FRA X Y Z UIS XYZU] |
|---|
| 505 | $expcons(varmenu$ic) insert 5 separator |
|---|
| 506 | } elseif {$mode == "mm"} { |
|---|
| 507 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 508 | FRA X Y Z UIS] |
|---|
| 509 | } elseif {$num == "new"} { |
|---|
| 510 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| [355] | 511 | FRAC X Y Z UISO U11 U22 U33 U12 U23 U13 MX MY MZ XYZU Uxx XYZU+-F] |
|---|
| [131] | 512 | $expcons(varmenu$ic) insert 14 separator |
|---|
| 513 | } else { |
|---|
| 514 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 515 | FRAC X Y Z UISO U11 U22 U33 U12 U23 U13 MX MY MZ] |
|---|
| 516 | } |
|---|
| 517 | grid $cfr.var$ic -column $col -row [incr row 2] -columnspan 2 |
|---|
| 518 | grid [entry $cfr.c${col}$ic -width 10 \ |
|---|
| 519 | -textvariable expcons(mult$ic)] \ |
|---|
| 520 | -column $col -row [incr row 2] -columnspan 2 |
|---|
| 521 | } |
|---|
| 522 | |
|---|
| 523 | # called when the "New column" button is pressed to add a new constraint |
|---|
| [543] | 524 | proc NewAtomConstraintColumn {top cfr num mode} { |
|---|
| [131] | 525 | global expcons expmap expgui |
|---|
| 526 | set col -3 |
|---|
| 527 | set row 1 |
|---|
| 528 | for {set ic 1} {$ic < 500} {incr ic} { |
|---|
| 529 | incr col 3 |
|---|
| [543] | 530 | if [winfo exists $cfr.lb$ic] continue |
|---|
| [131] | 531 | # delete traces on expcons(phase$ic) |
|---|
| 532 | foreach v [ trace vinfo expcons(phase$ic)] { |
|---|
| 533 | eval trace vdelete expcons(phase$ic) $v |
|---|
| 534 | } |
|---|
| [543] | 535 | MakeAtomConstraintColumn $cfr $ic $col $num $mode |
|---|
| [131] | 536 | # set the various variables to initial values |
|---|
| 537 | set expcons(atmlst$ic) {} |
|---|
| [543] | 538 | if {$mode == "mm"} { |
|---|
| 539 | set expcons(phase$ic) 1 |
|---|
| 540 | FillAtomsConstraintList $ic {} |
|---|
| 541 | } elseif {[lindex $expmap(phasetype) 0] != 4 \ |
|---|
| 542 | && [llength $expmap(phaselist)] == 1} { |
|---|
| [355] | 543 | set expcons(phase$ic) $expmap(phaselist) |
|---|
| 544 | FillAtomsConstraintList $ic {} |
|---|
| [543] | 545 | } elseif {[lindex $expmap(phasetype) 0] == 4 \ |
|---|
| 546 | && [llength $expmap(phaselist)] == 2} { |
|---|
| 547 | set expcons(phase$ic) [lindex $expmap(phaselist) 1] |
|---|
| 548 | FillAtomsConstraintList $ic {} |
|---|
| [355] | 549 | } else { |
|---|
| 550 | set expcons(phase$ic) {} |
|---|
| 551 | } |
|---|
| [131] | 552 | set expcons(var$ic) {} |
|---|
| 553 | set expcons(mult$ic) 1.0 |
|---|
| 554 | trace variable expcons(phase$ic) w "FillAtomsConstraintList $ic {}" |
|---|
| 555 | break |
|---|
| 556 | } |
|---|
| 557 | # set the allowed constraints |
|---|
| 558 | SetVarConstraintMenu |
|---|
| 559 | # resize the canvas & scrollbar |
|---|
| 560 | update idletasks |
|---|
| 561 | set sizes [grid bbox $cfr] |
|---|
| 562 | $top.canvas config -scrollregion $sizes |
|---|
| 563 | set width [lindex $sizes 2] |
|---|
| 564 | # use the scroll for BIG constraints |
|---|
| 565 | if {$width > 600} { |
|---|
| 566 | set width 600 |
|---|
| 567 | grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
|---|
| 568 | } |
|---|
| 569 | $top.canvas config -height [lindex $sizes 3] -width $width |
|---|
| 570 | } |
|---|
| 571 | |
|---|
| 572 | # called when the leftmost constraint variable is changed, so that |
|---|
| 573 | # only allowed constraints are offered to the user. |
|---|
| 574 | proc SetVarConstraintMenu {args} { |
|---|
| 575 | global expcons |
|---|
| 576 | set maxvar [$expcons(varmenu1) index end] |
|---|
| 577 | set allowed {} |
|---|
| 578 | switch $expcons(var1) { |
|---|
| 579 | FRAC {set allowed FRAC} |
|---|
| [543] | 580 | FRA {set allowed FRA} |
|---|
| [131] | 581 | X - |
|---|
| 582 | Y - |
|---|
| 583 | Z {set allowed "X Y Z"} |
|---|
| 584 | XYZU {set allowed XYZU} |
|---|
| 585 | UISO {set allowed UISO} |
|---|
| [543] | 586 | UIS {set allowed UIS} |
|---|
| [355] | 587 | XYZU+-F {set allowed XYZU+-F} |
|---|
| [131] | 588 | U11 - |
|---|
| 589 | U22 - |
|---|
| 590 | U33 - |
|---|
| 591 | U12 - |
|---|
| 592 | U23 - |
|---|
| 593 | U13 {set allowed "U11 U22 U33 U12 U23 U13"} |
|---|
| 594 | Uxx {set allowed Uxx} |
|---|
| 595 | MX - |
|---|
| 596 | MY - |
|---|
| 597 | MZ {set allowed "MX MY MZ"} |
|---|
| 598 | } |
|---|
| 599 | for {set ic 2} {$ic < 500} {incr ic} { |
|---|
| 600 | if [catch {set expcons(varmenu$ic)}] break |
|---|
| 601 | if [winfo exists $expcons(varmenu$ic)] { |
|---|
| 602 | # if only one variable choice is allowed select it, |
|---|
| 603 | # if not and the current value is not allowed, blank it out |
|---|
| 604 | if {[llength $allowed] == 1} { |
|---|
| 605 | set expcons(var$ic) $allowed |
|---|
| 606 | } elseif {[lsearch $allowed $expcons(var$ic)] == -1} { |
|---|
| 607 | set expcons(var$ic) {} |
|---|
| 608 | } |
|---|
| 609 | set num 0 |
|---|
| 610 | for {set num 0} {$num <= $maxvar} {incr num} { |
|---|
| 611 | # ignore error on separators |
|---|
| 612 | catch { |
|---|
| 613 | set var [$expcons(varmenu$ic) entrycget $num -label] |
|---|
| 614 | if {[lsearch $allowed $var] == -1} { |
|---|
| 615 | $expcons(varmenu$ic) entryconfigure $num \ |
|---|
| 616 | -state disabled |
|---|
| 617 | } else { |
|---|
| 618 | $expcons(varmenu$ic) entryconfigure $num \ |
|---|
| 619 | -state normal |
|---|
| 620 | } |
|---|
| 621 | } |
|---|
| 622 | } |
|---|
| 623 | } else { |
|---|
| 624 | break |
|---|
| 625 | } |
|---|
| 626 | } |
|---|
| 627 | } |
|---|
| 628 | |
|---|
| 629 | # called to load the parameter values into the atom parameter dialog |
|---|
| 630 | proc FillAtomsConstraintList {ic atomselectlist args} { |
|---|
| 631 | global expcons expgui expmap |
|---|
| 632 | # fill the atoms box |
|---|
| 633 | set phase $expcons(phase$ic) |
|---|
| [543] | 634 | if {[lindex $expmap(phasetype) [expr {$phase -1}]] == 4} { |
|---|
| 635 | set cmd mmatominfo |
|---|
| 636 | set mm 1 |
|---|
| 637 | } else { |
|---|
| 638 | set cmd atominfo |
|---|
| 639 | set mm 0 |
|---|
| 640 | } |
|---|
| [131] | 641 | $expcons(atomlistbox$ic) delete 0 end |
|---|
| 642 | set atmlst {} |
|---|
| 643 | if {$expgui(asorttype) == "type"} { |
|---|
| 644 | # sort on atom type |
|---|
| 645 | foreach atom $expmap(atomlist_$phase) { |
|---|
| [543] | 646 | lappend atmlst "$atom [$cmd $phase $atom type]" |
|---|
| [131] | 647 | } |
|---|
| 648 | set atmlst [lsort -ascii -index 1 $atmlst] |
|---|
| 649 | } elseif {$expgui(asorttype) == "number"} { |
|---|
| 650 | # sort on atom number |
|---|
| 651 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 652 | lappend atmlst "$atom $atom $phase" |
|---|
| 653 | } |
|---|
| 654 | set atmlst [lsort -integer -index 1 $atmlst] |
|---|
| 655 | } elseif {$expgui(asorttype) == "x"} { |
|---|
| 656 | # sort on x |
|---|
| 657 | foreach atom $expmap(atomlist_$phase) { |
|---|
| [543] | 658 | lappend atmlst "$atom [$cmd $phase $atom x]" |
|---|
| [131] | 659 | } |
|---|
| 660 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 661 | } elseif {$expgui(asorttype) == "y"} { |
|---|
| 662 | # sort on y |
|---|
| 663 | foreach atom $expmap(atomlist_$phase) { |
|---|
| [543] | 664 | lappend atmlst "$atom [$cmd $phase $atom y]" |
|---|
| [131] | 665 | } |
|---|
| 666 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 667 | } elseif {$expgui(asorttype) == "z"} { |
|---|
| 668 | # sort on z |
|---|
| 669 | foreach atom $expmap(atomlist_$phase) { |
|---|
| [543] | 670 | lappend atmlst "$atom [$cmd $phase $atom z]" |
|---|
| [131] | 671 | } |
|---|
| 672 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 673 | } else { |
|---|
| [777] | 674 | # error "Bad expgui(asorttype) = $expgui(asorttype)" |
|---|
| 675 | # other -- ignore and sort on atom number |
|---|
| 676 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 677 | lappend atmlst "$atom $atom $phase" |
|---|
| 678 | } |
|---|
| 679 | set atmlst [lsort -integer -index 1 $atmlst] |
|---|
| 680 | |
|---|
| [131] | 681 | } |
|---|
| 682 | # make a list of atoms in the box |
|---|
| 683 | set expcons(atmlst$ic) {} |
|---|
| 684 | foreach tuple $atmlst { |
|---|
| 685 | set atom [lindex $tuple 0] |
|---|
| 686 | lappend expcons(atmlst$ic) $atom |
|---|
| [543] | 687 | if {$mm} { |
|---|
| 688 | $expcons(atomlistbox$ic) insert end [\ |
|---|
| 689 | format "%-6s%-3s%-2s%3d%4d %-6s" \ |
|---|
| 690 | [$cmd $phase $atom label] \ |
|---|
| 691 | [$cmd $phase $atom residue] \ |
|---|
| 692 | [$cmd $phase $atom group] \ |
|---|
| 693 | [$cmd $phase $atom resnum] \ |
|---|
| 694 | $atom \ |
|---|
| 695 | [$cmd $phase $atom type]] |
|---|
| 696 | } else { |
|---|
| 697 | $expcons(atomlistbox$ic) insert end [format "%-6s%3d %-6s" \ |
|---|
| 698 | [$cmd $phase $atom label] \ |
|---|
| 699 | $atom \ |
|---|
| 700 | [$cmd $phase $atom type]] |
|---|
| 701 | } |
|---|
| [131] | 702 | # select the atom if appropriate |
|---|
| 703 | if {[lsearch $atomselectlist $atom] != -1} { |
|---|
| 704 | $expcons(atomlistbox$ic) selection set end |
|---|
| 705 | } |
|---|
| 706 | } |
|---|
| 707 | if {$atomselectlist == "ALL"} { |
|---|
| 708 | $expcons(atomlistbox$ic) selection set 0 end |
|---|
| 709 | } |
|---|
| 710 | } |
|---|
| 711 | |
|---|
| [355] | 712 | # this is called to change an atomic constraint |
|---|
| [543] | 713 | proc SaveAtomConstraint {num top mode} { |
|---|
| [131] | 714 | global expcons expgui |
|---|
| 715 | # special variables XYZU & Uxx should only occur with num == "new" |
|---|
| 716 | # then add new constraints |
|---|
| [777] | 717 | if {$expcons(var1) == ""} { |
|---|
| 718 | MyMessageBox -message \ |
|---|
| 719 | "No variables were selected to constrain" \ |
|---|
| 720 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 721 | -type {Fix} -default fix -icon error |
|---|
| 722 | return |
|---|
| 723 | } |
|---|
| [131] | 724 | set varlist {{}} |
|---|
| [355] | 725 | if {$expcons(var1) == "XYZU+-F"} {set varlist "X Y Z UISO FRAC"} |
|---|
| [543] | 726 | if {$expcons(var1) == "XYZU"} { |
|---|
| 727 | if {$mode == "mm"} { |
|---|
| 728 | set varlist "X Y Z UIS" |
|---|
| 729 | } else { |
|---|
| 730 | set varlist "X Y Z UISO" |
|---|
| 731 | } |
|---|
| 732 | } |
|---|
| [131] | 733 | if {$expcons(var1) == "Uxx"} {set varlist "U11 U22 U33 U12 U23 U13"} |
|---|
| [543] | 734 | set atomlist {} |
|---|
| [131] | 735 | foreach var $varlist { |
|---|
| 736 | set clist {} |
|---|
| 737 | for {set ic 1} {$ic < 500} {incr ic} { |
|---|
| 738 | if [catch {set expcons(varmenu$ic)}] break |
|---|
| 739 | if [winfo exists $expcons(varmenu$ic)] { |
|---|
| 740 | set phase $expcons(phase$ic) |
|---|
| 741 | if {$var == ""} { |
|---|
| 742 | set v $expcons(var$ic) |
|---|
| 743 | } else { |
|---|
| 744 | set v $var |
|---|
| 745 | } |
|---|
| [355] | 746 | if {$expcons(var1) == "XYZU+-F"} { |
|---|
| 747 | set mult 1 |
|---|
| 748 | } else { |
|---|
| 749 | set mult $expcons(mult$ic) |
|---|
| 750 | } |
|---|
| [131] | 751 | set atomlist {} |
|---|
| 752 | foreach indx [$expcons(atomlistbox$ic) curselection] { |
|---|
| 753 | lappend atomlist [lindex $expcons(atmlst$ic) $indx] |
|---|
| 754 | } |
|---|
| 755 | if {[llength $atomlist] == [llength $expcons(atmlst$ic)] \ |
|---|
| 756 | && $v == "UISO"} { |
|---|
| 757 | set atomlist ALL |
|---|
| 758 | } else { |
|---|
| 759 | set atomlist [lsort -integer $atomlist] |
|---|
| 760 | } |
|---|
| 761 | # ignore this column if phase is invalid or there are no atoms |
|---|
| 762 | if {![catch {expr $phase}] && \ |
|---|
| 763 | [llength $atomlist] > 0 && \ |
|---|
| 764 | $v != ""} { |
|---|
| 765 | # error if mult is invalid |
|---|
| 766 | if [catch {expr $mult}] { |
|---|
| [150] | 767 | MyMessageBox -message \ |
|---|
| [131] | 768 | "Multiplier value \"$mult\" in column $ic is invalid" \ |
|---|
| [150] | 769 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 770 | -type {Fix} -default fix -icon error |
|---|
| [131] | 771 | return |
|---|
| 772 | } |
|---|
| 773 | foreach atom $atomlist { |
|---|
| [355] | 774 | if {$expcons(var1) == "XYZU+-F" && \ |
|---|
| 775 | $var == "FRAC"} { |
|---|
| 776 | set mult [expr -1*$mult] |
|---|
| 777 | } |
|---|
| [131] | 778 | lappend clist [list $phase $atom $v $mult] |
|---|
| 779 | } |
|---|
| 780 | } |
|---|
| 781 | } |
|---|
| 782 | } |
|---|
| [777] | 783 | if {$atomlist == ""} { |
|---|
| 784 | MyMessageBox -message \ |
|---|
| 785 | "No atoms were selected to constrain" \ |
|---|
| 786 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 787 | -type {Fix} -default fix -icon error |
|---|
| 788 | return |
|---|
| 789 | } |
|---|
| [389] | 790 | # maximum number of parameters in a constraint is 500 |
|---|
| 791 | if {[llength $clist] > 500} { |
|---|
| [150] | 792 | MyMessageBox -message \ |
|---|
| [389] | 793 | "There are [llength $clist] parameters in this constraint, but only 500 are allowed in an atom constraint." \ |
|---|
| [150] | 794 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| [318] | 795 | -helplink "expgui6.html AtomConstraintsMax" \ |
|---|
| [150] | 796 | -type {Fix} -default fix -icon error |
|---|
| 797 | return |
|---|
| 798 | } |
|---|
| [355] | 799 | if {$expcons(var1) == "XYZU+-F" && [llength $atomlist] != 2} { |
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| 800 | MyMessageBox -message \ |
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| 801 | "Exactly 2 atoms must be linked with the XYZU+-F option" \ |
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| 802 | -parent [winfo toplevel $expcons(atommaster)] \ |
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| 803 | -helplink "expgui6.html XYZUF" \ |
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| 804 | -type {Fix} -default fix -icon error |
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| 805 | return |
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| 806 | } |
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| [131] | 807 | if {$num == "new"} { |
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| 808 | constrinfo atom add {} $clist |
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| [906] | 809 | RecordMacroEntry "constrinfo atom add {} [list $clist]" 0 |
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| [131] | 810 | } elseif {$clist != ""} { |
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| 811 | constrinfo atom set $num $clist |
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| [906] | 812 | RecordMacroEntry "constrinfo atom set $num [list $clist]" 0 |
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| [131] | 813 | } else { |
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| 814 | constrinfo atom delete $num |
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| [906] | 815 | RecordMacroEntry "constrinfo atom delete $num" 0 |
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| [131] | 816 | } |
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| 817 | incr expgui(changed) |
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| [906] | 818 | RecordMacroEntry "incr expgui(changed)" 0 |
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| [131] | 819 | } |
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| 820 | destroy $top |
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| [543] | 821 | DisplayAtomConstraints $mode |
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| [131] | 822 | } |
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