| 1 | # $Revision: 1251 $ $Date: 2014-03-10 22:17:29 +0000 (Mon, 10 Mar 2014) $ |
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| 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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| 7 | # this is used once to create the constraint page |
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| 8 | proc MakeConstraintsPane {} { |
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| 9 | global expgui expcons expmap |
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| 10 | # create the notebook |
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| 11 | grid [NoteBook $expgui(consFrame).n -bd 2 -side bottom] -sticky news |
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| 12 | source [file join $expgui(scriptdir) profcons.tcl] |
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| 13 | } |
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| 14 | |
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| 15 | # this is used to update the contents of the constraint page when displayed |
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| 16 | proc DisplayConstraintsPane {} { |
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| 17 | global expgui expcons expmap |
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| 18 | # create pages for each of the constraint "subpages" |
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| 19 | catch {$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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| 32 | set expcons(atommaster) [\ |
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| 33 | $expgui(consFrame).n insert end atomic -text "Atom Constraints" \ |
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| 34 | -state $atom \ |
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| 35 | -createcmd "MakeAtomsConstraintsPane" \ |
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| 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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| 42 | # profile constraints page |
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| 43 | set expcons(profilemaster) [\ |
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| 44 | $expgui(consFrame).n insert end profile -text "Profile Constraints" \ |
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| 45 | -createcmd "MakeProfileConstraintsPane" \ |
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| 46 | -raisecmd "DisplayProfileConstraints"] |
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| 47 | |
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| 48 | set page [$expgui(consFrame).n raise] |
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| 49 | # open the atom constraints page if no page is open |
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| 50 | if {$page == ""} { |
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| 51 | foreach page [$expgui(consFrame).n pages] { |
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| 52 | # loop to the first non-disabled page |
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| 53 | if {[$expgui(consFrame).n itemcget $page -state] == "normal"} { |
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| 54 | $expgui(consFrame).n raise $page |
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| 55 | return |
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| 56 | } |
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| 57 | } |
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| 58 | } else { |
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| 59 | set pageupdate [$expgui(consFrame).n itemcget $page -raisecmd] |
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| 60 | catch $pageupdate |
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| 61 | } |
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| 62 | } |
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| 63 | |
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| 64 | # fill the atom/mm constraints pane |
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| 65 | proc MakeAtomsConstraintsPane {"mode {}"} { |
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| 66 | global expgui expcons |
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| 67 | if {$mode == "mm"} { |
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| 68 | set frm mmatommaster |
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| 69 | } else { |
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| 70 | set frm atommaster |
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| 71 | } |
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| 72 | |
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| 73 | grid [button $expcons($frm).new -text "New Constraint" \ |
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| 74 | -command "EditAtomConstraint new [list $mode]"] \ |
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| 75 | -column 0 -sticky sw -row 1 |
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| 76 | grid [button $expcons($frm).del -text "Delete" \ |
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| 77 | -command "DeleteAtomConstraints [list $mode]"] \ |
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| 78 | -column 1 -sticky se -row 1 |
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| 79 | grid [canvas $expcons($frm).canvas \ |
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| 80 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
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| 81 | -yscrollcommand "$expcons($frm).scroll set"] \ |
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| 82 | -column 0 -row 0 -columnspan 2 -sticky nsew |
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| 83 | grid columnconfigure $expcons($frm) 0 -weight 1 |
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| 84 | grid rowconfigure $expcons($frm) 0 -weight 1 |
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| 85 | grid rowconfigure $expcons($frm) 1 -pad 5 |
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| 86 | scrollbar $expcons($frm).scroll \ |
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| 87 | -command "$expcons($frm).canvas yview" |
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| 88 | } |
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| 89 | |
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| 90 | |
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| 91 | # this is called to display the constraints on atomic/mm parameters |
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| 92 | proc DisplayAtomConstraints {"mode {}"} { |
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| 93 | global expgui expcons expmap |
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| 94 | if {$mode == "mm"} { |
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| 95 | set frm mmatommaster |
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| 96 | } else { |
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| 97 | set frm atommaster |
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| 98 | } |
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| 99 | catch {destroy $expcons($frm).canvas.fr} |
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| 100 | set top [frame $expcons($frm).canvas.fr] |
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| 101 | $expcons($frm).canvas create window 0 0 -anchor nw -window $top |
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| 102 | |
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| 103 | # get a list of constraints |
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| 104 | set expcons(lastconstr) 0 |
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| 105 | set expcons(clist) {} |
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| 106 | set i 0 |
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| 107 | catch {unset varlist} |
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| 108 | while {[set clist [constrinfo atom get [incr i]]] != -1} { |
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| 109 | set clist [lsort -index 1 $clist] |
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| 110 | if {$expcons(sortmode) == "num"} { |
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| 111 | set sortvar $i |
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| 112 | } elseif {$expcons(sortmode) == "var"} { |
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| 113 | set sortvar [lindex [lindex $clist 0] 2] |
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| 114 | } elseif {$expcons(sortmode) == "atom"} { |
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| 115 | set sortvar [lindex [lindex $clist 0] 1] |
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| 116 | if {$sortvar == "ALL"} {set sortvar 0} |
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| 117 | } elseif {$expcons(sortmode) == "phase"} { |
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| 118 | set sortvar [lindex [lindex $clist 0] 0] |
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| 119 | } |
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| 120 | # tabulate a list where each phase-atom-var is referenced |
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| 121 | foreach item $clist { |
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| 122 | set phase [lindex $item 0] |
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| 123 | set atom [lindex $item 1] |
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| 124 | if {$atom == "ALL"} {set atom $expmap(atomlist_$phase)} |
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| 125 | foreach a $atom { |
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| 126 | set key [lindex $item 2]_${phase}_${a} |
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| 127 | lappend varlist($key) $i |
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| 128 | } |
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| 129 | } |
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| 130 | lappend expcons(clist) [list $sortvar $i $clist] |
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| 131 | } |
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| 132 | # were any variables referenced more than once? |
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| 133 | |
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| 134 | set problems {} |
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| 135 | foreach key [array names varlist] { |
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| 136 | if {[llength $varlist($key)] > 1} { |
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| 137 | append problems " $varlist($key)" |
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| 138 | } |
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| 139 | } |
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| 140 | # column headings |
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| 141 | set row 0 |
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| 142 | set col -1 |
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| 143 | if {$mode == "mm"} { |
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| 144 | set head {# "" "" \ |
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| 145 | "" Atom(s) Variable Multiplier \ |
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| 146 | "" Atom(s) Variable Multiplier \ |
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| 147 | "" Delete} |
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| 148 | } else { |
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| 149 | set head {# "" Phase \ |
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| 150 | "" Atom(s) Variable Multiplier \ |
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| 151 | "" Atom(s) Variable Multiplier \ |
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| 152 | "" Delete} |
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| 153 | } |
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| 154 | foreach lbl $head { |
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| 155 | incr col |
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| 156 | if {$lbl != ""} { |
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| 157 | grid [label $top.t$col -text $lbl] -column $col -row $row |
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| 158 | } |
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| 159 | } |
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| 160 | # make some column headings into buttons |
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| 161 | foreach col {0 2 4 5} val {num phase atom var} { |
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| 162 | catch { |
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| 163 | $top.t$col config -relief raised -bd 2 |
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| 164 | bind $top.t$col <1> \ |
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| 165 | "set expcons(sortmode) $val; DisplayAtomConstraints [list $mode]" |
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| 166 | } |
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| 167 | } |
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| 168 | # extra column spacing |
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| 169 | foreach col {1 2 4 5 6 8 9 10} { |
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| 170 | grid columnconfig $top $col -pad 6 |
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| 171 | } |
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| 172 | set i 0 |
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| 173 | if {$expcons(sortmode) == "var"} { |
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| 174 | set sortlist [lsort -index 0 -ascii $expcons(clist)] |
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| 175 | } else { |
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| 176 | set sortlist [lsort -index 0 -integer $expcons(clist)] |
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| 177 | } |
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| 178 | foreach item $sortlist { |
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| 179 | set clist [lindex $item 2] |
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| 180 | set num [lindex $item 1] |
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| 181 | incr i |
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| 182 | # row separator |
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| 183 | grid [frame $top.sp$row -bd 8 -bg white] \ |
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| 184 | -columnspan 20 -column 0 -row [incr row] -sticky nsew |
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| 185 | grid rowconfig $top $row -minsize 2 -pad 2 |
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| 186 | set startrow [incr row] |
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| 187 | catch {unset atomlist} |
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| 188 | # make a list of unique phase #, variables & multipliers |
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| 189 | foreach item $clist { |
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| 190 | set key [lindex $item 0]_[lindex $item 2]_[lindex $item 3] |
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| 191 | lappend atomlist($key) [lindex $item 1] |
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| 192 | } |
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| 193 | set phprev 0 |
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| 194 | incr row -1 |
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| 195 | set col 1 |
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| 196 | foreach key [lsort [array names atomlist]] { |
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| 197 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
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| 198 | if {$phase != $phprev} { |
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| 199 | set col 1 |
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| 200 | if {$phprev!= 0} { |
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| 201 | grid [frame $top.sp$row -bg white] \ |
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| 202 | -columnspan 14 -column 2 \ |
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| 203 | -row [incr row] -sticky nsew |
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| 204 | grid rowconfig $top $row -minsize 1 |
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| 205 | } |
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| 206 | if {$mode == "mm"} { |
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| 207 | incr col |
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| 208 | incr row |
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| 209 | } else { |
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| 210 | grid [label $top.c${col}$row -text $phase] \ |
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| 211 | -column [incr col] -row [incr row] |
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| 212 | } |
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| 213 | set phprev $phase |
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| 214 | } |
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| 215 | incr col |
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| 216 | if {$col > 8} { |
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| 217 | incr row |
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| 218 | set col 3 |
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| 219 | } |
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| 220 | grid [label $top.c${col}$row \ |
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| 221 | -justify left \ |
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| 222 | -text [CompressList $atomlist($key) 20]] \ |
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| 223 | -column [incr col] -row $row -sticky w |
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| 224 | grid [label $top.c${col}$row -text $var] \ |
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| 225 | -column [incr col] -row $row |
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| 226 | set vallbl $top.c${col}$row |
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| 227 | grid [label $vallbl -text "x $mult"] \ |
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| 228 | -column [incr col] -row $row |
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| 229 | if {$mult < 0} { |
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| 230 | $vallbl config -bg beige |
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| 231 | } |
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| 232 | } |
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| 233 | grid [button $top.but$row -text "edit" \ |
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| 234 | -command "EditAtomConstraint $num [list $mode]"] \ |
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| 235 | -column 1 -row $startrow \ |
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| 236 | -rowspan [expr 1 + $row - $startrow] |
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| 237 | set expcons(delete$num) 0 |
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| 238 | grid [checkbutton $top.del$row \ |
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| 239 | -variable expcons(delete$num)] \ |
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| 240 | -column 12 -row $startrow \ |
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| 241 | -rowspan [expr 1 + $row - $startrow] |
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| 242 | if {[lsearch $problems $num] == -1} { |
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| 243 | grid [label $top.l$i -text $num] \ |
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| 244 | -column 0 -row $startrow \ |
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| 245 | -rowspan [expr 1 + $row - $startrow] |
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| 246 | } else { |
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| 247 | grid [label $top.l$i -text $num -fg red] \ |
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| 248 | -column 0 -row $startrow \ |
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| 249 | -rowspan [expr 1 + $row - $startrow] |
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| 250 | } |
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| 251 | set expcons(lastconstr) \ |
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| 252 | [expr $expcons(lastconstr) > $num ? \ |
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| 253 | $expcons(lastconstr) : $num ] |
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| 254 | } |
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| 255 | # row separator |
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| 256 | grid [frame $top.sp$row -bd 8 -bg white] \ |
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| 257 | -columnspan 16 -column 0 -row [incr row] -sticky nsew |
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| 258 | grid rowconfig $top $row -minsize 2 -pad 2 |
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| 259 | # column separators |
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| 260 | foreach col {3 7 11} { |
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| 261 | grid [frame $top.vs${col}$row -bd 8 -bg white] \ |
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| 262 | -column $col -row 0 -rowspan $row -sticky nsew |
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| 263 | grid columnconfig $top $col -minsize 2 -pad 2 |
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| 264 | } |
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| 265 | # resize the canvas & scrollbar |
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| 266 | update idletasks |
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| 267 | set sizes [grid bbox $top] |
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| 268 | $expcons($frm).canvas config -scrollregion $sizes |
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| 269 | set hgt [lindex $sizes 3] |
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| 270 | # set the maximum height for the canvas from the frame |
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| 271 | set maxheight [expr \ |
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| 272 | [winfo height [winfo parent $expgui(consFrame)]] - 130] |
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| 273 | |
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| 274 | # use the scroll for BIG constraint lists |
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| 275 | if {$hgt > $maxheight} { |
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| 276 | grid $expcons($frm).scroll -sticky ns -column 2 -row 0 |
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| 277 | } |
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| 278 | $expcons($frm).canvas config \ |
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| 279 | -height $maxheight \ |
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| 280 | -width [lindex $sizes 2] |
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| 281 | $expgui(consFrame).n compute_size |
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| 282 | # report constraint errors |
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| 283 | set msg {} |
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| 284 | foreach key [lsort [array names varlist]] { |
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| 285 | if {[llength $varlist($key)] > 1} { |
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| 286 | regexp {(.*)_(.*)_(.*)} $key dummy var phase atom |
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| 287 | append msg " $var for atom $atom (phase $phase) is in" |
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| 288 | append msg " constraints [CompressList $varlist($key) 40]\n" |
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| 289 | } |
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| 290 | } |
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| 291 | $expgui(consFrame).n compute_size |
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| 292 | update idletasks |
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| 293 | if {$msg != ""} { |
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| 294 | 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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| 295 | MyMessageBox -icon error -message $msg \ |
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| 296 | -helplink "expgui6.html AtomConstraintsError" \ |
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| 297 | -parent [winfo toplevel $expgui(consFrame)] |
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| 298 | } |
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| 299 | } |
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| 300 | |
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| 301 | # this is called to delete an atomic constraint |
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| 302 | proc DeleteAtomConstraints {mode} { |
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| 303 | global expcons expgui |
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| 304 | # get the constraints to delete |
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| 305 | set dellist {} |
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| 306 | for {set i 1} {$i <= $expcons(lastconstr)} {incr i} { |
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| 307 | if $expcons(delete$i) {lappend dellist $i} |
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| 308 | } |
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| 309 | # nothing to delete? |
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| 310 | if {$dellist == ""} return |
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| 311 | if {[MyMessageBox -message \ |
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| 312 | "Do you want to delete constraint(s) [CompressList $dellist]?" \ |
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| 313 | -parent [winfo toplevel $expcons(atommaster)] \ |
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| 314 | -type {No Delete} -default no] == "no"} return |
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| 315 | foreach num [lsort -decreasing -integer $dellist] { |
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| 316 | constrinfo atom delete $num |
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| 317 | RecordMacroEntry "constrinfo atom delete $num" 0 |
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| 318 | incr expgui(changed) |
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| 319 | } |
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| 320 | RecordMacroEntry "incr expgui(changed)" 0 |
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| 321 | DisplayAtomConstraints $mode |
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| 322 | } |
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| 323 | |
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| 324 | # called to edit a single constraint set |
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| 325 | proc EditAtomConstraint {num mode} { |
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| 326 | global expcons expmap expgui |
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| 327 | |
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| 328 | set top {.editcons} |
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| 329 | catch {toplevel $top} |
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| 330 | |
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| 331 | if {$mode == "mm"} {pleasewait "making window..."} |
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| 332 | |
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| 333 | bind $top <Key-F1> "MakeWWWHelp expgui6.html EditAtomConstraints" |
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| 334 | eval destroy [grid slaves $top] |
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| 335 | if {$num == "new"} { |
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| 336 | wm title $top "New Constraint" |
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| 337 | set clist {} |
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| 338 | grid [label $top.top -text "Editing new constraint"] \ |
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| 339 | -column 0 -row 0 -columnspan 4 |
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| 340 | |
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| 341 | } else { |
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| 342 | wm title $top "Constraint #$num" |
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| 343 | set clist [constrinfo atom get $num] |
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| 344 | grid [label $top.top -text "Editing constraint #$num"] \ |
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| 345 | -column 0 -row 0 -columnspan 4 |
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| 346 | } |
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| 347 | # column headings |
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| 348 | grid [canvas $top.canvas \ |
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| 349 | -scrollregion {0 0 5000 500} -width 100 -height 50 \ |
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| 350 | -xscrollcommand "$top.scroll set"] \ |
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| 351 | -column 0 -row 1 -columnspan 4 -sticky nsew |
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| 352 | grid columnconfigure $top 3 -weight 1 |
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| 353 | grid rowconfigure $top 1 -weight 1 |
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| 354 | catch {destroy $top.scroll} |
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| 355 | scrollbar $top.scroll -orient horizontal \ |
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| 356 | -command "$top.canvas xview" |
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| 357 | # grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
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| 358 | # create a scrollable frame inside the canvas |
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| 359 | set cfr [frame $top.canvas.fr -class Coord] |
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| 360 | $top.canvas create window 0 0 -anchor nw -window $cfr |
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| 361 | |
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| 362 | grid [button $top.add -text "New Column" \ |
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| 363 | -command "NewAtomConstraintColumn $top $cfr $num [list $mode]"] \ |
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| 364 | -column 0 -row 3 -columnspan 2 -sticky ew |
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| 365 | grid [button $top.done -text "Save" \ |
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| 366 | -command "SaveAtomConstraint $num $top [list $mode]"] \ |
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| 367 | -column 0 -row 4 -sticky ns |
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| 368 | grid [button $top.quit -text "Cancel\nChanges" \ |
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| 369 | -command "CancelEditConstraint $top $num"] -column 1 -row 4 |
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| 370 | grid [button $top.help -text Help -bg yellow \ |
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| 371 | -command "MakeWWWHelp expgui6.html EditAtomConstraints"] \ |
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| 372 | -column 2 -row 3 -columnspan 99 -rowspan 2 -sticky e |
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| 373 | |
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| 374 | set col 0 |
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| 375 | set row 1 |
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| 376 | if {$mode == "mm"} { |
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| 377 | set head {Atom(s) Variable Multiplier} |
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| 378 | incr row 2 |
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| 379 | } else { |
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| 380 | set head {Phase Atom(s) Variable Multiplier} |
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| 381 | } |
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| 382 | foreach lbl $head { |
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| 383 | # row separator |
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| 384 | grid [frame $cfr.spc$row -bd 8 -bg white] \ |
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| 385 | -columnspan 60 -column 0 -row [incr row] -sticky nsew |
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| 386 | grid rowconfig $cfr $row -minsize 2 -pad 2 |
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| 387 | if {$lbl == ""} { |
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| 388 | incr row |
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| 389 | } else { |
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| 390 | grid [label $cfr.t$row -text $lbl] -column $col -row [incr row] |
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| 391 | } |
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| 392 | } |
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| 393 | # row separator |
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| 394 | grid [frame $cfr.spc$row -bd 8 -bg white] \ |
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| 395 | -columnspan 60 -column 0 -row [incr row] -sticky nsew |
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| 396 | grid rowconfig $cfr $row -minsize 2 -pad 2 |
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| 397 | # make a list of unique phase #, variables & multipliers |
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| 398 | catch {unset atomlist} |
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| 399 | foreach item $clist { |
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| 400 | if {$item == -1} break |
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| 401 | set key [lindex $item 0]_[lindex $item 2]_[lindex $item 3] |
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| 402 | lappend atomlist($key) [lindex $item 1] |
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| 403 | } |
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| 404 | set ic 0 |
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| 405 | foreach key [lsort [array names atomlist]] { |
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| 406 | incr ic |
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| 407 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
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| 408 | } |
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| 409 | # delete traces on expcons(var1) |
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| 410 | foreach v [ trace vinfo expcons(var1)] { |
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| 411 | eval trace vdelete expcons(var1) $v |
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| 412 | } |
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| 413 | # fill the listbox & set the vars |
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| 414 | set ic 0 |
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| 415 | foreach key [lsort [array names atomlist]] { |
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| 416 | incr ic |
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| 417 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
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| 418 | # delete traces on expcons(phase$ic) |
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| 419 | foreach v [ trace vinfo expcons(phase$ic)] { |
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| 420 | eval trace vdelete expcons(phase$ic) $v |
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| 421 | } |
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| 422 | MakeAtomConstraintColumn $cfr $ic $col $num $mode |
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| 423 | incr col 3 |
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| 424 | # set the various variables |
|---|
| 425 | set expcons(phase$ic) $phase |
|---|
| 426 | set expcons(mult$ic) $mult |
|---|
| 427 | set expcons(var$ic) $var |
|---|
| 428 | FillAtomsConstraintList $ic $atomlist($key) |
|---|
| 429 | trace variable expcons(phase$ic) w "FillAtomsConstraintList $ic {}" |
|---|
| 430 | } |
|---|
| 431 | if {$num == "new"} {NewAtomConstraintColumn $top $cfr $num $mode} |
|---|
| 432 | trace variable expcons(var1) w SetVarConstraintMenu |
|---|
| 433 | SetVarConstraintMenu |
|---|
| 434 | # resize the canvas & scrollbar |
|---|
| 435 | update idletasks |
|---|
| 436 | set sizes [grid bbox $cfr] |
|---|
| 437 | $top.canvas config -scrollregion $sizes |
|---|
| 438 | set width [lindex $sizes 2] |
|---|
| 439 | # use the scroll for BIG constraints |
|---|
| 440 | if {$width > 600} { |
|---|
| 441 | set width 600 |
|---|
| 442 | grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
|---|
| 443 | } |
|---|
| 444 | $top.canvas config -height [lindex $sizes 3] -width $width |
|---|
| 445 | # force the window to stay on top |
|---|
| 446 | if {$mode == "mm"} {donewait} |
|---|
| 447 | putontop $top |
|---|
| 448 | tkwait window $top |
|---|
| 449 | afterputontop |
|---|
| 450 | } |
|---|
| 451 | |
|---|
| 452 | # called when the "Cancel Changes" button is pressed |
|---|
| 453 | proc CancelEditConstraint {top num} { |
|---|
| 454 | global expcons |
|---|
| 455 | if {$expcons(var1) == ""} {destroy $top; return} |
|---|
| 456 | if {$num == "new"} {destroy $top; return} |
|---|
| 457 | set ans [MyMessageBox -type "{Abandon Changes} {Continue Edit}" \ |
|---|
| 458 | -parent [winfo toplevel $top] -default "abandon changes" \ |
|---|
| 459 | -helplink "expguierr.html AbandonEditConstraints" \ |
|---|
| 460 | -icon warning -message \ |
|---|
| 461 | {Do you want to lose any changes made to this constraint?}] |
|---|
| 462 | if {$ans == "abandon changes"} {destroy $top} |
|---|
| 463 | } |
|---|
| 464 | |
|---|
| 465 | # called to make each column in the atom parameter dialog |
|---|
| 466 | proc MakeAtomConstraintColumn {cfr ic col num mode} { |
|---|
| 467 | global expmap expcons expgui |
|---|
| 468 | set row 1 |
|---|
| 469 | # make column separator |
|---|
| 470 | incr col 2 |
|---|
| 471 | grid [frame $cfr.sp$col -bd 8 -bg white] \ |
|---|
| 472 | -rowspan 9 -column $col -row $row -sticky nsew |
|---|
| 473 | grid columnconfig $cfr $col -minsize 2 -pad 2 |
|---|
| 474 | |
|---|
| 475 | # there should be more than one phase |
|---|
| 476 | if {[lindex $expmap(phasetype) 0] == 4} { |
|---|
| 477 | set list [lrange $expmap(phaselist) 1 end] |
|---|
| 478 | } else { |
|---|
| 479 | set list $expmap(phaselist) |
|---|
| 480 | } |
|---|
| 481 | if {$mode != "mm"} { |
|---|
| 482 | eval tk_optionMenu $cfr.phase$ic expcons(phase$ic) $list |
|---|
| 483 | grid $cfr.phase$ic -column [incr col] -row [incr row 2] -columnspan 2 |
|---|
| 484 | } else { |
|---|
| 485 | incr col |
|---|
| 486 | incr row 2 |
|---|
| 487 | } |
|---|
| 488 | # make the listbox |
|---|
| 489 | set expcons(atomlistbox$ic) $cfr.lb$ic |
|---|
| 490 | if {$mode == "mm"} { |
|---|
| 491 | set wid 21 |
|---|
| 492 | } else { |
|---|
| 493 | set wid 12 |
|---|
| 494 | } |
|---|
| 495 | grid [listbox $cfr.lb$ic -height 10 -width $wid \ |
|---|
| 496 | -exportselection 0 -selectmode extended \ |
|---|
| 497 | -yscrollcommand " $cfr.sb$ic set"] \ |
|---|
| 498 | -column $col -row [incr row 2] -sticky nse |
|---|
| 499 | bind $expcons(atomlistbox$ic) <Button-3> \ |
|---|
| 500 | "$expcons(atomlistbox$ic) selection set 0 end" |
|---|
| 501 | grid [scrollbar $cfr.sb$ic -command "$cfr.lb$ic yview"] \ |
|---|
| 502 | -column [expr 1+$col] -row $row -sticky wns |
|---|
| 503 | if {$mode == "mm" && $num == "new"} { |
|---|
| 504 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 505 | FRA X Y Z UIS XYZU] |
|---|
| 506 | $expcons(varmenu$ic) insert 5 separator |
|---|
| 507 | } elseif {$mode == "mm"} { |
|---|
| 508 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 509 | FRA X Y Z UIS] |
|---|
| 510 | } elseif {$num == "new"} { |
|---|
| 511 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 512 | FRAC X Y Z UISO U11 U22 U33 U12 U23 U13 MX MY MZ XYZU Uxx XYZU+-F] |
|---|
| 513 | $expcons(varmenu$ic) insert 14 separator |
|---|
| 514 | } else { |
|---|
| 515 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 516 | FRAC X Y Z UISO U11 U22 U33 U12 U23 U13 MX MY MZ] |
|---|
| 517 | } |
|---|
| 518 | grid $cfr.var$ic -column $col -row [incr row 2] -columnspan 2 |
|---|
| 519 | grid [entry $cfr.c${col}$ic -width 10 \ |
|---|
| 520 | -textvariable expcons(mult$ic)] \ |
|---|
| 521 | -column $col -row [incr row 2] -columnspan 2 |
|---|
| 522 | } |
|---|
| 523 | |
|---|
| 524 | # called when the "New column" button is pressed to add a new constraint |
|---|
| 525 | proc NewAtomConstraintColumn {top cfr num mode} { |
|---|
| 526 | global expcons expmap expgui |
|---|
| 527 | set col -3 |
|---|
| 528 | set row 1 |
|---|
| 529 | for {set ic 1} {$ic < 500} {incr ic} { |
|---|
| 530 | incr col 3 |
|---|
| 531 | if [winfo exists $cfr.lb$ic] continue |
|---|
| 532 | # delete traces on expcons(phase$ic) |
|---|
| 533 | foreach v [ trace vinfo expcons(phase$ic)] { |
|---|
| 534 | eval trace vdelete expcons(phase$ic) $v |
|---|
| 535 | } |
|---|
| 536 | MakeAtomConstraintColumn $cfr $ic $col $num $mode |
|---|
| 537 | # set the various variables to initial values |
|---|
| 538 | set expcons(atmlst$ic) {} |
|---|
| 539 | if {$mode == "mm"} { |
|---|
| 540 | set expcons(phase$ic) 1 |
|---|
| 541 | FillAtomsConstraintList $ic {} |
|---|
| 542 | } elseif {[lindex $expmap(phasetype) 0] != 4 \ |
|---|
| 543 | && [llength $expmap(phaselist)] == 1} { |
|---|
| 544 | set expcons(phase$ic) $expmap(phaselist) |
|---|
| 545 | FillAtomsConstraintList $ic {} |
|---|
| 546 | } elseif {[lindex $expmap(phasetype) 0] == 4 \ |
|---|
| 547 | && [llength $expmap(phaselist)] == 2} { |
|---|
| 548 | set expcons(phase$ic) [lindex $expmap(phaselist) 1] |
|---|
| 549 | FillAtomsConstraintList $ic {} |
|---|
| 550 | } else { |
|---|
| 551 | set expcons(phase$ic) {} |
|---|
| 552 | } |
|---|
| 553 | set expcons(var$ic) {} |
|---|
| 554 | set expcons(mult$ic) 1.0 |
|---|
| 555 | trace variable expcons(phase$ic) w "FillAtomsConstraintList $ic {}" |
|---|
| 556 | break |
|---|
| 557 | } |
|---|
| 558 | # set the allowed constraints |
|---|
| 559 | SetVarConstraintMenu |
|---|
| 560 | # resize the canvas & scrollbar |
|---|
| 561 | update idletasks |
|---|
| 562 | set sizes [grid bbox $cfr] |
|---|
| 563 | $top.canvas config -scrollregion $sizes |
|---|
| 564 | set width [lindex $sizes 2] |
|---|
| 565 | # use the scroll for BIG constraints |
|---|
| 566 | if {$width > 600} { |
|---|
| 567 | set width 600 |
|---|
| 568 | grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
|---|
| 569 | } |
|---|
| 570 | $top.canvas config -height [lindex $sizes 3] -width $width |
|---|
| 571 | } |
|---|
| 572 | |
|---|
| 573 | # called when the leftmost constraint variable is changed, so that |
|---|
| 574 | # only allowed constraints are offered to the user. |
|---|
| 575 | proc SetVarConstraintMenu {args} { |
|---|
| 576 | global expcons |
|---|
| 577 | set maxvar [$expcons(varmenu1) index end] |
|---|
| 578 | set allowed {} |
|---|
| 579 | switch $expcons(var1) { |
|---|
| 580 | FRAC {set allowed FRAC} |
|---|
| 581 | FRA {set allowed FRA} |
|---|
| 582 | X - |
|---|
| 583 | Y - |
|---|
| 584 | Z {set allowed "X Y Z"} |
|---|
| 585 | XYZU {set allowed XYZU} |
|---|
| 586 | UISO {set allowed UISO} |
|---|
| 587 | UIS {set allowed UIS} |
|---|
| 588 | XYZU+-F {set allowed XYZU+-F} |
|---|
| 589 | U11 - |
|---|
| 590 | U22 - |
|---|
| 591 | U33 - |
|---|
| 592 | U12 - |
|---|
| 593 | U23 - |
|---|
| 594 | U13 {set allowed "U11 U22 U33 U12 U23 U13"} |
|---|
| 595 | Uxx {set allowed Uxx} |
|---|
| 596 | MX - |
|---|
| 597 | MY - |
|---|
| 598 | MZ {set allowed "MX MY MZ"} |
|---|
| 599 | } |
|---|
| 600 | for {set ic 2} {$ic < 500} {incr ic} { |
|---|
| 601 | if [catch {set expcons(varmenu$ic)}] break |
|---|
| 602 | if [winfo exists $expcons(varmenu$ic)] { |
|---|
| 603 | # if only one variable choice is allowed select it, |
|---|
| 604 | # if not and the current value is not allowed, blank it out |
|---|
| 605 | if {[llength $allowed] == 1} { |
|---|
| 606 | set expcons(var$ic) $allowed |
|---|
| 607 | } elseif {[lsearch $allowed $expcons(var$ic)] == -1} { |
|---|
| 608 | set expcons(var$ic) {} |
|---|
| 609 | } |
|---|
| 610 | set num 0 |
|---|
| 611 | for {set num 0} {$num <= $maxvar} {incr num} { |
|---|
| 612 | # ignore error on separators |
|---|
| 613 | catch { |
|---|
| 614 | set var [$expcons(varmenu$ic) entrycget $num -label] |
|---|
| 615 | if {[lsearch $allowed $var] == -1} { |
|---|
| 616 | $expcons(varmenu$ic) entryconfigure $num \ |
|---|
| 617 | -state disabled |
|---|
| 618 | } else { |
|---|
| 619 | $expcons(varmenu$ic) entryconfigure $num \ |
|---|
| 620 | -state normal |
|---|
| 621 | } |
|---|
| 622 | } |
|---|
| 623 | } |
|---|
| 624 | } else { |
|---|
| 625 | break |
|---|
| 626 | } |
|---|
| 627 | } |
|---|
| 628 | } |
|---|
| 629 | |
|---|
| 630 | # called to load the parameter values into the atom parameter dialog |
|---|
| 631 | proc FillAtomsConstraintList {ic atomselectlist args} { |
|---|
| 632 | global expcons expgui expmap |
|---|
| 633 | # fill the atoms box |
|---|
| 634 | set phase $expcons(phase$ic) |
|---|
| 635 | if {[lindex $expmap(phasetype) [expr {$phase -1}]] == 4} { |
|---|
| 636 | set cmd mmatominfo |
|---|
| 637 | set mm 1 |
|---|
| 638 | } else { |
|---|
| 639 | set cmd atominfo |
|---|
| 640 | set mm 0 |
|---|
| 641 | } |
|---|
| 642 | $expcons(atomlistbox$ic) delete 0 end |
|---|
| 643 | set atmlst {} |
|---|
| 644 | if {$expgui(asorttype) == "type"} { |
|---|
| 645 | # sort on atom type |
|---|
| 646 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 647 | lappend atmlst "$atom [$cmd $phase $atom type]" |
|---|
| 648 | } |
|---|
| 649 | set atmlst [lsort -ascii -index 1 $atmlst] |
|---|
| 650 | } elseif {$expgui(asorttype) == "number"} { |
|---|
| 651 | # sort on atom number |
|---|
| 652 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 653 | lappend atmlst "$atom $atom $phase" |
|---|
| 654 | } |
|---|
| 655 | set atmlst [lsort -integer -index 1 $atmlst] |
|---|
| 656 | } elseif {$expgui(asorttype) == "x"} { |
|---|
| 657 | # sort on x |
|---|
| 658 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 659 | lappend atmlst "$atom [$cmd $phase $atom x]" |
|---|
| 660 | } |
|---|
| 661 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 662 | } elseif {$expgui(asorttype) == "y"} { |
|---|
| 663 | # sort on y |
|---|
| 664 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 665 | lappend atmlst "$atom [$cmd $phase $atom y]" |
|---|
| 666 | } |
|---|
| 667 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 668 | } elseif {$expgui(asorttype) == "z"} { |
|---|
| 669 | # sort on z |
|---|
| 670 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 671 | lappend atmlst "$atom [$cmd $phase $atom z]" |
|---|
| 672 | } |
|---|
| 673 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 674 | } else { |
|---|
| 675 | # error "Bad expgui(asorttype) = $expgui(asorttype)" |
|---|
| 676 | # other -- ignore and sort on atom number |
|---|
| 677 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 678 | lappend atmlst "$atom $atom $phase" |
|---|
| 679 | } |
|---|
| 680 | set atmlst [lsort -integer -index 1 $atmlst] |
|---|
| 681 | |
|---|
| 682 | } |
|---|
| 683 | # make a list of atoms in the box |
|---|
| 684 | set expcons(atmlst$ic) {} |
|---|
| 685 | foreach tuple $atmlst { |
|---|
| 686 | set atom [lindex $tuple 0] |
|---|
| 687 | lappend expcons(atmlst$ic) $atom |
|---|
| 688 | if {$mm} { |
|---|
| 689 | $expcons(atomlistbox$ic) insert end [\ |
|---|
| 690 | format "%-6s%-3s%-2s%3d%4d %-6s" \ |
|---|
| 691 | [$cmd $phase $atom label] \ |
|---|
| 692 | [$cmd $phase $atom residue] \ |
|---|
| 693 | [$cmd $phase $atom group] \ |
|---|
| 694 | [$cmd $phase $atom resnum] \ |
|---|
| 695 | $atom \ |
|---|
| 696 | [$cmd $phase $atom type]] |
|---|
| 697 | } else { |
|---|
| 698 | $expcons(atomlistbox$ic) insert end [format "%-6s%3d %-6s" \ |
|---|
| 699 | [$cmd $phase $atom label] \ |
|---|
| 700 | $atom \ |
|---|
| 701 | [$cmd $phase $atom type]] |
|---|
| 702 | } |
|---|
| 703 | # select the atom if appropriate |
|---|
| 704 | if {[lsearch $atomselectlist $atom] != -1} { |
|---|
| 705 | $expcons(atomlistbox$ic) selection set end |
|---|
| 706 | } |
|---|
| 707 | } |
|---|
| 708 | if {$atomselectlist == "ALL"} { |
|---|
| 709 | $expcons(atomlistbox$ic) selection set 0 end |
|---|
| 710 | } |
|---|
| 711 | } |
|---|
| 712 | |
|---|
| 713 | # this is called to change an atomic constraint |
|---|
| 714 | proc SaveAtomConstraint {num top mode} { |
|---|
| 715 | global expcons expgui |
|---|
| 716 | # special variables XYZU & Uxx should only occur with num == "new" |
|---|
| 717 | # then add new constraints |
|---|
| 718 | if {$expcons(var1) == ""} { |
|---|
| 719 | MyMessageBox -message \ |
|---|
| 720 | "No variables were selected to constrain" \ |
|---|
| 721 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 722 | -type {Fix} -default fix -icon error |
|---|
| 723 | return |
|---|
| 724 | } |
|---|
| 725 | set varlist {{}} |
|---|
| 726 | if {$expcons(var1) == "XYZU+-F"} {set varlist "X Y Z UISO FRAC"} |
|---|
| 727 | if {$expcons(var1) == "XYZU"} { |
|---|
| 728 | if {$mode == "mm"} { |
|---|
| 729 | set varlist "X Y Z UIS" |
|---|
| 730 | } else { |
|---|
| 731 | set varlist "X Y Z UISO" |
|---|
| 732 | } |
|---|
| 733 | } |
|---|
| 734 | if {$expcons(var1) == "Uxx"} {set varlist "U11 U22 U33 U12 U23 U13"} |
|---|
| 735 | set atomlist {} |
|---|
| 736 | foreach var $varlist { |
|---|
| 737 | set clist {} |
|---|
| 738 | for {set ic 1} {$ic < 500} {incr ic} { |
|---|
| 739 | if [catch {set expcons(varmenu$ic)}] break |
|---|
| 740 | if [winfo exists $expcons(varmenu$ic)] { |
|---|
| 741 | set phase $expcons(phase$ic) |
|---|
| 742 | if {$var == ""} { |
|---|
| 743 | set v $expcons(var$ic) |
|---|
| 744 | } else { |
|---|
| 745 | set v $var |
|---|
| 746 | } |
|---|
| 747 | if {$expcons(var1) == "XYZU+-F"} { |
|---|
| 748 | set mult 1 |
|---|
| 749 | } else { |
|---|
| 750 | set mult $expcons(mult$ic) |
|---|
| 751 | } |
|---|
| 752 | set atomlist {} |
|---|
| 753 | foreach indx [$expcons(atomlistbox$ic) curselection] { |
|---|
| 754 | lappend atomlist [lindex $expcons(atmlst$ic) $indx] |
|---|
| 755 | } |
|---|
| 756 | if {[llength $atomlist] == [llength $expcons(atmlst$ic)] \ |
|---|
| 757 | && $v == "UISO"} { |
|---|
| 758 | set atomlist ALL |
|---|
| 759 | } else { |
|---|
| 760 | set atomlist [lsort -integer $atomlist] |
|---|
| 761 | } |
|---|
| 762 | # ignore this column if phase is invalid or there are no atoms |
|---|
| 763 | if {![catch {expr $phase}] && \ |
|---|
| 764 | [llength $atomlist] > 0 && \ |
|---|
| 765 | $v != ""} { |
|---|
| 766 | # error if mult is invalid |
|---|
| 767 | if [catch {expr $mult}] { |
|---|
| 768 | MyMessageBox -message \ |
|---|
| 769 | "Multiplier value \"$mult\" in column $ic is invalid" \ |
|---|
| 770 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 771 | -type {Fix} -default fix -icon error |
|---|
| 772 | return |
|---|
| 773 | } |
|---|
| 774 | foreach atom $atomlist { |
|---|
| 775 | if {$expcons(var1) == "XYZU+-F" && \ |
|---|
| 776 | $var == "FRAC"} { |
|---|
| 777 | set mult [expr -1*$mult] |
|---|
| 778 | } |
|---|
| 779 | lappend clist [list $phase $atom $v $mult] |
|---|
| 780 | } |
|---|
| 781 | } |
|---|
| 782 | } |
|---|
| 783 | } |
|---|
| 784 | if {$atomlist == ""} { |
|---|
| 785 | MyMessageBox -message \ |
|---|
| 786 | "No atoms were selected to constrain" \ |
|---|
| 787 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 788 | -type {Fix} -default fix -icon error |
|---|
| 789 | return |
|---|
| 790 | } |
|---|
| 791 | # maximum number of parameters in a constraint is 500 |
|---|
| 792 | if {[llength $clist] > 500} { |
|---|
| 793 | MyMessageBox -message \ |
|---|
| 794 | "There are [llength $clist] parameters in this constraint, but only 500 are allowed in an atom constraint." \ |
|---|
| 795 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 796 | -helplink "expgui6.html AtomConstraintsMax" \ |
|---|
| 797 | -type {Fix} -default fix -icon error |
|---|
| 798 | return |
|---|
| 799 | } |
|---|
| 800 | if {$expcons(var1) == "XYZU+-F" && [llength $atomlist] != 2} { |
|---|
| 801 | MyMessageBox -message \ |
|---|
| 802 | "Exactly 2 atoms must be linked with the XYZU+-F option" \ |
|---|
| 803 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 804 | -helplink "expgui6.html XYZUF" \ |
|---|
| 805 | -type {Fix} -default fix -icon error |
|---|
| 806 | return |
|---|
| 807 | } |
|---|
| 808 | if {$num == "new"} { |
|---|
| 809 | constrinfo atom add {} $clist |
|---|
| 810 | RecordMacroEntry "constrinfo atom add {} [list $clist]" 0 |
|---|
| 811 | } elseif {$clist != ""} { |
|---|
| 812 | constrinfo atom set $num $clist |
|---|
| 813 | RecordMacroEntry "constrinfo atom set $num [list $clist]" 0 |
|---|
| 814 | } else { |
|---|
| 815 | constrinfo atom delete $num |
|---|
| 816 | RecordMacroEntry "constrinfo atom delete $num" 0 |
|---|
| 817 | } |
|---|
| 818 | incr expgui(changed) |
|---|
| 819 | RecordMacroEntry "incr expgui(changed)" 0 |
|---|
| 820 | } |
|---|
| 821 | destroy $top |
|---|
| 822 | DisplayAtomConstraints $mode |
|---|
| 823 | } |
|---|
| 824 | ###################################################################### |
|---|
| 825 | # restraints codes |
|---|
| 826 | ###################################################################### |
|---|
| 827 | # this is used once to create the constraint page |
|---|
| 828 | proc MakeRestraintsPane {} { |
|---|
| 829 | global expgui expcons expmap |
|---|
| 830 | # create the notebook |
|---|
| 831 | grid [NoteBook $expgui(restrFrame).n -bd 2 -side bottom] -sticky news |
|---|
| 832 | source [file join $expgui(scriptdir) distrest.tcl] |
|---|
| 833 | source [file join $expgui(scriptdir) chemrest.tcl] |
|---|
| 834 | } |
|---|
| 835 | |
|---|
| 836 | # this is used to update the contents of the constraint page when displayed |
|---|
| 837 | proc DisplayRestraintsPane {} { |
|---|
| 838 | global expgui expcons expmap |
|---|
| 839 | # create pages for each of the constraint "subpages" |
|---|
| 840 | catch {$expgui(restrFrame).n delete distrest} |
|---|
| 841 | catch {$expgui(restrFrame).n delete chemrest} |
|---|
| 842 | set atom normal |
|---|
| 843 | set mm disabled |
|---|
| 844 | if {[llength $expmap(phasetype)] == 0} { |
|---|
| 845 | set atom disabled |
|---|
| 846 | } elseif {[lindex $expmap(phasetype) 0] == 4} { |
|---|
| 847 | set mm normal |
|---|
| 848 | if {[llength $expmap(phasetype)] == 1} { |
|---|
| 849 | set atom disabled |
|---|
| 850 | } |
|---|
| 851 | } |
|---|
| 852 | set expcons(distmaster) [\ |
|---|
| 853 | $expgui(restrFrame).n insert end distrest -text "Distance Restraints" \ |
|---|
| 854 | -state $atom \ |
|---|
| 855 | -createcmd "" \ |
|---|
| 856 | -raisecmd "DisplayDistanceRestraints"] |
|---|
| 857 | |
|---|
| 858 | set expcons(chemmaster) [\ |
|---|
| 859 | $expgui(restrFrame).n insert end chemrest -text "Chemical Restraints" \ |
|---|
| 860 | -state $atom \ |
|---|
| 861 | -createcmd "" \ |
|---|
| 862 | -raisecmd "DisplayChemRestraints"] |
|---|
| 863 | |
|---|
| 864 | set page [$expgui(restrFrame).n raise] |
|---|
| 865 | # open the atom constraints page if no page is open |
|---|
| 866 | if {$page == ""} { |
|---|
| 867 | foreach page [$expgui(restrFrame).n pages] { |
|---|
| 868 | # loop to the first non-disabled page |
|---|
| 869 | if {[$expgui(restrFrame).n itemcget $page -state] == "normal"} { |
|---|
| 870 | $expgui(restrFrame).n raise $page |
|---|
| 871 | return |
|---|
| 872 | } |
|---|
| 873 | } |
|---|
| 874 | } else { |
|---|
| 875 | set pageupdate [$expgui(restrFrame).n itemcget $page -raisecmd] |
|---|
| 876 | catch $pageupdate |
|---|
| 877 | } |
|---|
| 878 | } |
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