| 1 | # $Revision: 999 $ $Date: 2010-09-08 22:04:39 +0000 (Wed, 08 Sep 2010) $ |
|---|
| 2 | # initial constraint sort mode |
|---|
| 3 | set expcons(sortmode) num |
|---|
| 4 | # size of constraint box |
|---|
| 5 | set expcons(height) 300 |
|---|
| 6 | |
|---|
| 7 | # this is used once to create the constraint page |
|---|
| 8 | proc MakeConstraintsPane {} { |
|---|
| 9 | global expgui expcons expmap |
|---|
| 10 | # create the notebook |
|---|
| 11 | grid [NoteBook $expgui(consFrame).n -bd 2 -side bottom] -sticky news |
|---|
| 12 | source [file join $expgui(scriptdir) profcons.tcl] |
|---|
| 13 | source [file join $expgui(scriptdir) distrest.tcl] |
|---|
| 14 | } |
|---|
| 15 | |
|---|
| 16 | # this is used to update the contents of the constraint page when displayed |
|---|
| 17 | proc DisplayConstraintsPane {} { |
|---|
| 18 | global expgui expcons expmap |
|---|
| 19 | # create pages for each of the constraint "subpages" |
|---|
| 20 | catch {$expgui(consFrame).n delete atomic} |
|---|
| 21 | catch {$expgui(consFrame).n delete macro} |
|---|
| 22 | catch {$expgui(consFrame).n delete profile} |
|---|
| 23 | catch {$expgui(consFrame).n delete distrest} |
|---|
| 24 | set atom normal |
|---|
| 25 | set mm disabled |
|---|
| 26 | if {[llength $expmap(phasetype)] == 0} { |
|---|
| 27 | set atom disabled |
|---|
| 28 | } elseif {[lindex $expmap(phasetype) 0] == 4} { |
|---|
| 29 | set mm normal |
|---|
| 30 | if {[llength $expmap(phasetype)] == 1} { |
|---|
| 31 | set atom disabled |
|---|
| 32 | } |
|---|
| 33 | } |
|---|
| 34 | set expcons(atommaster) [\ |
|---|
| 35 | $expgui(consFrame).n insert end atomic -text "Atom Constraints" \ |
|---|
| 36 | -state $atom \ |
|---|
| 37 | -createcmd "MakeAtomsConstraintsPane" \ |
|---|
| 38 | -raisecmd "DisplayAtomConstraints"] |
|---|
| 39 | set expcons(mmatommaster) [\ |
|---|
| 40 | $expgui(consFrame).n insert end macro -text Macromol \ |
|---|
| 41 | -state $mm \ |
|---|
| 42 | -createcmd "MakeAtomsConstraintsPane mm" \ |
|---|
| 43 | -raisecmd "DisplayAtomConstraints mm"] |
|---|
| 44 | # profile constraints page |
|---|
| 45 | set expcons(profilemaster) [\ |
|---|
| 46 | $expgui(consFrame).n insert end profile -text "Profile Constraints" \ |
|---|
| 47 | -createcmd "MakeProfileConstraintsPane" \ |
|---|
| 48 | -raisecmd "DisplayProfileConstraints"] |
|---|
| 49 | set expcons(distmaster) [\ |
|---|
| 50 | $expgui(consFrame).n insert end distrest -text "Distance Restraints" \ |
|---|
| 51 | -state $atom \ |
|---|
| 52 | -createcmd "" \ |
|---|
| 53 | -raisecmd "DisplayDistanceRestraints"] |
|---|
| 54 | |
|---|
| 55 | set page [$expgui(consFrame).n raise] |
|---|
| 56 | # open the atom constraints page if no page is open |
|---|
| 57 | if {$page == ""} { |
|---|
| 58 | foreach page [$expgui(consFrame).n pages] { |
|---|
| 59 | # loop to the first non-disabled page |
|---|
| 60 | if {[$expgui(consFrame).n itemcget $page -state] == "normal"} { |
|---|
| 61 | $expgui(consFrame).n raise $page |
|---|
| 62 | return |
|---|
| 63 | } |
|---|
| 64 | } |
|---|
| 65 | } else { |
|---|
| 66 | set pageupdate [$expgui(consFrame).n itemcget $page -raisecmd] |
|---|
| 67 | catch $pageupdate |
|---|
| 68 | } |
|---|
| 69 | } |
|---|
| 70 | |
|---|
| 71 | # fill the atom/mm constraints pane |
|---|
| 72 | proc MakeAtomsConstraintsPane {"mode {}"} { |
|---|
| 73 | global expgui expcons |
|---|
| 74 | if {$mode == "mm"} { |
|---|
| 75 | set frm mmatommaster |
|---|
| 76 | } else { |
|---|
| 77 | set frm atommaster |
|---|
| 78 | } |
|---|
| 79 | |
|---|
| 80 | grid [button $expcons($frm).new -text "New Constraint" \ |
|---|
| 81 | -command "EditAtomConstraint new [list $mode]"] \ |
|---|
| 82 | -column 0 -sticky sw -row 1 |
|---|
| 83 | grid [button $expcons($frm).del -text "Delete" \ |
|---|
| 84 | -command "DeleteAtomConstraints [list $mode]"] \ |
|---|
| 85 | -column 1 -sticky se -row 1 |
|---|
| 86 | grid [canvas $expcons($frm).canvas \ |
|---|
| 87 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
|---|
| 88 | -yscrollcommand "$expcons($frm).scroll set"] \ |
|---|
| 89 | -column 0 -row 0 -columnspan 2 -sticky nsew |
|---|
| 90 | grid columnconfigure $expcons($frm) 0 -weight 1 |
|---|
| 91 | grid rowconfigure $expcons($frm) 0 -weight 1 |
|---|
| 92 | grid rowconfigure $expcons($frm) 1 -pad 5 |
|---|
| 93 | scrollbar $expcons($frm).scroll \ |
|---|
| 94 | -command "$expcons($frm).canvas yview" |
|---|
| 95 | } |
|---|
| 96 | |
|---|
| 97 | |
|---|
| 98 | # this is called to display the constraints on atomic/mm parameters |
|---|
| 99 | proc DisplayAtomConstraints {"mode {}"} { |
|---|
| 100 | global expgui expcons expmap |
|---|
| 101 | if {$mode == "mm"} { |
|---|
| 102 | set frm mmatommaster |
|---|
| 103 | } else { |
|---|
| 104 | set frm atommaster |
|---|
| 105 | } |
|---|
| 106 | catch {destroy $expcons($frm).canvas.fr} |
|---|
| 107 | set top [frame $expcons($frm).canvas.fr] |
|---|
| 108 | $expcons($frm).canvas create window 0 0 -anchor nw -window $top |
|---|
| 109 | |
|---|
| 110 | # get a list of constraints |
|---|
| 111 | set expcons(lastconstr) 0 |
|---|
| 112 | set expcons(clist) {} |
|---|
| 113 | set i 0 |
|---|
| 114 | catch {unset varlist} |
|---|
| 115 | while {[set clist [constrinfo atom get [incr i]]] != -1} { |
|---|
| 116 | set clist [lsort -index 1 $clist] |
|---|
| 117 | if {$expcons(sortmode) == "num"} { |
|---|
| 118 | set sortvar $i |
|---|
| 119 | } elseif {$expcons(sortmode) == "var"} { |
|---|
| 120 | set sortvar [lindex [lindex $clist 0] 2] |
|---|
| 121 | } elseif {$expcons(sortmode) == "atom"} { |
|---|
| 122 | set sortvar [lindex [lindex $clist 0] 1] |
|---|
| 123 | if {$sortvar == "ALL"} {set sortvar 0} |
|---|
| 124 | } elseif {$expcons(sortmode) == "phase"} { |
|---|
| 125 | set sortvar [lindex [lindex $clist 0] 0] |
|---|
| 126 | } |
|---|
| 127 | # tabulate a list where each phase-atom-var is referenced |
|---|
| 128 | foreach item $clist { |
|---|
| 129 | set phase [lindex $item 0] |
|---|
| 130 | set atom [lindex $item 1] |
|---|
| 131 | if {$atom == "ALL"} {set atom $expmap(atomlist_$phase)} |
|---|
| 132 | foreach a $atom { |
|---|
| 133 | set key [lindex $item 2]_${phase}_${a} |
|---|
| 134 | lappend varlist($key) $i |
|---|
| 135 | } |
|---|
| 136 | } |
|---|
| 137 | lappend expcons(clist) [list $sortvar $i $clist] |
|---|
| 138 | } |
|---|
| 139 | # were any variables referenced more than once? |
|---|
| 140 | |
|---|
| 141 | set problems {} |
|---|
| 142 | foreach key [array names varlist] { |
|---|
| 143 | if {[llength $varlist($key)] > 1} { |
|---|
| 144 | append problems " $varlist($key)" |
|---|
| 145 | } |
|---|
| 146 | } |
|---|
| 147 | # column headings |
|---|
| 148 | set row 0 |
|---|
| 149 | set col -1 |
|---|
| 150 | if {$mode == "mm"} { |
|---|
| 151 | set head {# "" "" \ |
|---|
| 152 | "" Atom(s) Variable Multiplier \ |
|---|
| 153 | "" Atom(s) Variable Multiplier \ |
|---|
| 154 | "" Delete} |
|---|
| 155 | } else { |
|---|
| 156 | set head {# "" Phase \ |
|---|
| 157 | "" Atom(s) Variable Multiplier \ |
|---|
| 158 | "" Atom(s) Variable Multiplier \ |
|---|
| 159 | "" Delete} |
|---|
| 160 | } |
|---|
| 161 | foreach lbl $head { |
|---|
| 162 | incr col |
|---|
| 163 | if {$lbl != ""} { |
|---|
| 164 | grid [label $top.t$col -text $lbl] -column $col -row $row |
|---|
| 165 | } |
|---|
| 166 | } |
|---|
| 167 | # make some column headings into buttons |
|---|
| 168 | foreach col {0 2 4 5} val {num phase atom var} { |
|---|
| 169 | catch { |
|---|
| 170 | $top.t$col config -relief raised -bd 2 |
|---|
| 171 | bind $top.t$col <1> \ |
|---|
| 172 | "set expcons(sortmode) $val; DisplayAtomConstraints [list $mode]" |
|---|
| 173 | } |
|---|
| 174 | } |
|---|
| 175 | # extra column spacing |
|---|
| 176 | foreach col {1 2 4 5 6 8 9 10} { |
|---|
| 177 | grid columnconfig $top $col -pad 6 |
|---|
| 178 | } |
|---|
| 179 | set i 0 |
|---|
| 180 | if {$expcons(sortmode) == "var"} { |
|---|
| 181 | set sortlist [lsort -index 0 -ascii $expcons(clist)] |
|---|
| 182 | } else { |
|---|
| 183 | set sortlist [lsort -index 0 -integer $expcons(clist)] |
|---|
| 184 | } |
|---|
| 185 | foreach item $sortlist { |
|---|
| 186 | set clist [lindex $item 2] |
|---|
| 187 | set num [lindex $item 1] |
|---|
| 188 | incr i |
|---|
| 189 | # row separator |
|---|
| 190 | grid [frame $top.sp$row -bd 8 -bg white] \ |
|---|
| 191 | -columnspan 20 -column 0 -row [incr row] -sticky nsew |
|---|
| 192 | grid rowconfig $top $row -minsize 2 -pad 2 |
|---|
| 193 | set startrow [incr row] |
|---|
| 194 | catch {unset atomlist} |
|---|
| 195 | # make a list of unique phase #, variables & multipliers |
|---|
| 196 | foreach item $clist { |
|---|
| 197 | set key [lindex $item 0]_[lindex $item 2]_[lindex $item 3] |
|---|
| 198 | lappend atomlist($key) [lindex $item 1] |
|---|
| 199 | } |
|---|
| 200 | set phprev 0 |
|---|
| 201 | incr row -1 |
|---|
| 202 | set col 1 |
|---|
| 203 | foreach key [lsort [array names atomlist]] { |
|---|
| 204 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
|---|
| 205 | if {$phase != $phprev} { |
|---|
| 206 | set col 1 |
|---|
| 207 | if {$phprev!= 0} { |
|---|
| 208 | grid [frame $top.sp$row -bg white] \ |
|---|
| 209 | -columnspan 14 -column 2 \ |
|---|
| 210 | -row [incr row] -sticky nsew |
|---|
| 211 | grid rowconfig $top $row -minsize 1 |
|---|
| 212 | } |
|---|
| 213 | if {$mode == "mm"} { |
|---|
| 214 | incr col |
|---|
| 215 | incr row |
|---|
| 216 | } else { |
|---|
| 217 | grid [label $top.c${col}$row -text $phase] \ |
|---|
| 218 | -column [incr col] -row [incr row] |
|---|
| 219 | } |
|---|
| 220 | set phprev $phase |
|---|
| 221 | } |
|---|
| 222 | incr col |
|---|
| 223 | if {$col > 8} { |
|---|
| 224 | incr row |
|---|
| 225 | set col 3 |
|---|
| 226 | } |
|---|
| 227 | grid [label $top.c${col}$row \ |
|---|
| 228 | -justify left \ |
|---|
| 229 | -text [CompressList $atomlist($key) 20]] \ |
|---|
| 230 | -column [incr col] -row $row -sticky w |
|---|
| 231 | grid [label $top.c${col}$row -text $var] \ |
|---|
| 232 | -column [incr col] -row $row |
|---|
| 233 | set vallbl $top.c${col}$row |
|---|
| 234 | grid [label $vallbl -text "x $mult"] \ |
|---|
| 235 | -column [incr col] -row $row |
|---|
| 236 | if {$mult < 0} { |
|---|
| 237 | $vallbl config -bg beige |
|---|
| 238 | } |
|---|
| 239 | } |
|---|
| 240 | grid [button $top.but$row -text "edit" \ |
|---|
| 241 | -command "EditAtomConstraint $num [list $mode]"] \ |
|---|
| 242 | -column 1 -row $startrow \ |
|---|
| 243 | -rowspan [expr 1 + $row - $startrow] |
|---|
| 244 | set expcons(delete$num) 0 |
|---|
| 245 | grid [checkbutton $top.del$row \ |
|---|
| 246 | -variable expcons(delete$num)] \ |
|---|
| 247 | -column 12 -row $startrow \ |
|---|
| 248 | -rowspan [expr 1 + $row - $startrow] |
|---|
| 249 | if {[lsearch $problems $num] == -1} { |
|---|
| 250 | grid [label $top.l$i -text $num] \ |
|---|
| 251 | -column 0 -row $startrow \ |
|---|
| 252 | -rowspan [expr 1 + $row - $startrow] |
|---|
| 253 | } else { |
|---|
| 254 | grid [label $top.l$i -text $num -fg red] \ |
|---|
| 255 | -column 0 -row $startrow \ |
|---|
| 256 | -rowspan [expr 1 + $row - $startrow] |
|---|
| 257 | } |
|---|
| 258 | set expcons(lastconstr) \ |
|---|
| 259 | [expr $expcons(lastconstr) > $num ? \ |
|---|
| 260 | $expcons(lastconstr) : $num ] |
|---|
| 261 | } |
|---|
| 262 | # row separator |
|---|
| 263 | grid [frame $top.sp$row -bd 8 -bg white] \ |
|---|
| 264 | -columnspan 16 -column 0 -row [incr row] -sticky nsew |
|---|
| 265 | grid rowconfig $top $row -minsize 2 -pad 2 |
|---|
| 266 | # column separators |
|---|
| 267 | foreach col {3 7 11} { |
|---|
| 268 | grid [frame $top.vs${col}$row -bd 8 -bg white] \ |
|---|
| 269 | -column $col -row 0 -rowspan $row -sticky nsew |
|---|
| 270 | grid columnconfig $top $col -minsize 2 -pad 2 |
|---|
| 271 | } |
|---|
| 272 | # resize the canvas & scrollbar |
|---|
| 273 | update idletasks |
|---|
| 274 | set sizes [grid bbox $top] |
|---|
| 275 | $expcons($frm).canvas config -scrollregion $sizes |
|---|
| 276 | set hgt [lindex $sizes 3] |
|---|
| 277 | # set the maximum height for the canvas from the frame |
|---|
| 278 | set maxheight [expr \ |
|---|
| 279 | [winfo height [winfo parent $expgui(consFrame)]] - 130] |
|---|
| 280 | |
|---|
| 281 | # use the scroll for BIG constraint lists |
|---|
| 282 | if {$hgt > $maxheight} { |
|---|
| 283 | grid $expcons($frm).scroll -sticky ns -column 2 -row 0 |
|---|
| 284 | } |
|---|
| 285 | $expcons($frm).canvas config \ |
|---|
| 286 | -height $maxheight \ |
|---|
| 287 | -width [lindex $sizes 2] |
|---|
| 288 | $expgui(consFrame).n compute_size |
|---|
| 289 | # report constraint errors |
|---|
| 290 | set msg {} |
|---|
| 291 | foreach key [lsort [array names varlist]] { |
|---|
| 292 | if {[llength $varlist($key)] > 1} { |
|---|
| 293 | regexp {(.*)_(.*)_(.*)} $key dummy var phase atom |
|---|
| 294 | append msg " $var for atom $atom (phase $phase) is in" |
|---|
| 295 | append msg " constraints [CompressList $varlist($key) 40]\n" |
|---|
| 296 | } |
|---|
| 297 | } |
|---|
| 298 | $expgui(consFrame).n compute_size |
|---|
| 299 | update idletasks |
|---|
| 300 | if {$msg != ""} { |
|---|
| 301 | 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" |
|---|
| 302 | MyMessageBox -icon error -message $msg \ |
|---|
| 303 | -helplink "expgui6.html AtomConstraintsError" \ |
|---|
| 304 | -parent [winfo toplevel $expgui(consFrame)] |
|---|
| 305 | } |
|---|
| 306 | } |
|---|
| 307 | |
|---|
| 308 | # this is called to delete an atomic constraint |
|---|
| 309 | proc DeleteAtomConstraints {mode} { |
|---|
| 310 | global expcons expgui |
|---|
| 311 | # get the constraints to delete |
|---|
| 312 | set dellist {} |
|---|
| 313 | for {set i 1} {$i <= $expcons(lastconstr)} {incr i} { |
|---|
| 314 | if $expcons(delete$i) {lappend dellist $i} |
|---|
| 315 | } |
|---|
| 316 | # nothing to delete? |
|---|
| 317 | if {$dellist == ""} return |
|---|
| 318 | if {[MyMessageBox -message \ |
|---|
| 319 | "Do you want to delete constraint(s) [CompressList $dellist]?" \ |
|---|
| 320 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 321 | -type {No Delete} -default no] == "no"} return |
|---|
| 322 | foreach num [lsort -decreasing -integer $dellist] { |
|---|
| 323 | constrinfo atom delete $num |
|---|
| 324 | RecordMacroEntry "constrinfo atom delete $num" 0 |
|---|
| 325 | incr expgui(changed) |
|---|
| 326 | } |
|---|
| 327 | RecordMacroEntry "incr expgui(changed)" 0 |
|---|
| 328 | DisplayAtomConstraints $mode |
|---|
| 329 | } |
|---|
| 330 | |
|---|
| 331 | # called to edit a single constraint set |
|---|
| 332 | proc EditAtomConstraint {num mode} { |
|---|
| 333 | global expcons expmap expgui |
|---|
| 334 | |
|---|
| 335 | set top {.editcons} |
|---|
| 336 | catch {toplevel $top} |
|---|
| 337 | |
|---|
| 338 | if {$mode == "mm"} {pleasewait "making window..."} |
|---|
| 339 | |
|---|
| 340 | bind $top <Key-F1> "MakeWWWHelp expgui6.html EditAtomConstraints" |
|---|
| 341 | eval destroy [grid slaves $top] |
|---|
| 342 | if {$num == "new"} { |
|---|
| 343 | wm title $top "New Constraint" |
|---|
| 344 | set clist {} |
|---|
| 345 | grid [label $top.top -text "Editing new constraint"] \ |
|---|
| 346 | -column 0 -row 0 -columnspan 4 |
|---|
| 347 | |
|---|
| 348 | } else { |
|---|
| 349 | wm title $top "Constraint #$num" |
|---|
| 350 | set clist [constrinfo atom get $num] |
|---|
| 351 | grid [label $top.top -text "Editing constraint #$num"] \ |
|---|
| 352 | -column 0 -row 0 -columnspan 4 |
|---|
| 353 | } |
|---|
| 354 | # column headings |
|---|
| 355 | grid [canvas $top.canvas \ |
|---|
| 356 | -scrollregion {0 0 5000 500} -width 100 -height 50 \ |
|---|
| 357 | -xscrollcommand "$top.scroll set"] \ |
|---|
| 358 | -column 0 -row 1 -columnspan 4 -sticky nsew |
|---|
| 359 | grid columnconfigure $top 3 -weight 1 |
|---|
| 360 | grid rowconfigure $top 1 -weight 1 |
|---|
| 361 | catch {destroy $top.scroll} |
|---|
| 362 | scrollbar $top.scroll -orient horizontal \ |
|---|
| 363 | -command "$top.canvas xview" |
|---|
| 364 | # grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
|---|
| 365 | # create a scrollable frame inside the canvas |
|---|
| 366 | set cfr [frame $top.canvas.fr -class Coord] |
|---|
| 367 | $top.canvas create window 0 0 -anchor nw -window $cfr |
|---|
| 368 | |
|---|
| 369 | grid [button $top.add -text "New Column" \ |
|---|
| 370 | -command "NewAtomConstraintColumn $top $cfr $num [list $mode]"] \ |
|---|
| 371 | -column 0 -row 3 -columnspan 2 -sticky ew |
|---|
| 372 | grid [button $top.done -text "Save" \ |
|---|
| 373 | -command "SaveAtomConstraint $num $top [list $mode]"] \ |
|---|
| 374 | -column 0 -row 4 -sticky ns |
|---|
| 375 | grid [button $top.quit -text "Cancel\nChanges" \ |
|---|
| 376 | -command "CancelEditConstraint $top $num"] -column 1 -row 4 |
|---|
| 377 | grid [button $top.help -text Help -bg yellow \ |
|---|
| 378 | -command "MakeWWWHelp expgui6.html EditAtomConstraints"] \ |
|---|
| 379 | -column 2 -row 3 -columnspan 99 -rowspan 2 -sticky e |
|---|
| 380 | |
|---|
| 381 | set col 0 |
|---|
| 382 | set row 1 |
|---|
| 383 | if {$mode == "mm"} { |
|---|
| 384 | set head {Atom(s) Variable Multiplier} |
|---|
| 385 | incr row 2 |
|---|
| 386 | } else { |
|---|
| 387 | set head {Phase Atom(s) Variable Multiplier} |
|---|
| 388 | } |
|---|
| 389 | foreach lbl $head { |
|---|
| 390 | # row separator |
|---|
| 391 | grid [frame $cfr.spc$row -bd 8 -bg white] \ |
|---|
| 392 | -columnspan 60 -column 0 -row [incr row] -sticky nsew |
|---|
| 393 | grid rowconfig $cfr $row -minsize 2 -pad 2 |
|---|
| 394 | if {$lbl == ""} { |
|---|
| 395 | incr row |
|---|
| 396 | } else { |
|---|
| 397 | grid [label $cfr.t$row -text $lbl] -column $col -row [incr row] |
|---|
| 398 | } |
|---|
| 399 | } |
|---|
| 400 | # row separator |
|---|
| 401 | grid [frame $cfr.spc$row -bd 8 -bg white] \ |
|---|
| 402 | -columnspan 60 -column 0 -row [incr row] -sticky nsew |
|---|
| 403 | grid rowconfig $cfr $row -minsize 2 -pad 2 |
|---|
| 404 | # make a list of unique phase #, variables & multipliers |
|---|
| 405 | catch {unset atomlist} |
|---|
| 406 | foreach item $clist { |
|---|
| 407 | if {$item == -1} break |
|---|
| 408 | set key [lindex $item 0]_[lindex $item 2]_[lindex $item 3] |
|---|
| 409 | lappend atomlist($key) [lindex $item 1] |
|---|
| 410 | } |
|---|
| 411 | set ic 0 |
|---|
| 412 | foreach key [lsort [array names atomlist]] { |
|---|
| 413 | incr ic |
|---|
| 414 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
|---|
| 415 | } |
|---|
| 416 | # delete traces on expcons(var1) |
|---|
| 417 | foreach v [ trace vinfo expcons(var1)] { |
|---|
| 418 | eval trace vdelete expcons(var1) $v |
|---|
| 419 | } |
|---|
| 420 | # fill the listbox & set the vars |
|---|
| 421 | set ic 0 |
|---|
| 422 | foreach key [lsort [array names atomlist]] { |
|---|
| 423 | incr ic |
|---|
| 424 | regexp {(.*)_(.*)_(.*)} $key dummy phase var mult |
|---|
| 425 | # delete traces on expcons(phase$ic) |
|---|
| 426 | foreach v [ trace vinfo expcons(phase$ic)] { |
|---|
| 427 | eval trace vdelete expcons(phase$ic) $v |
|---|
| 428 | } |
|---|
| 429 | MakeAtomConstraintColumn $cfr $ic $col $num $mode |
|---|
| 430 | incr col 3 |
|---|
| 431 | # set the various variables |
|---|
| 432 | set expcons(phase$ic) $phase |
|---|
| 433 | set expcons(mult$ic) $mult |
|---|
| 434 | set expcons(var$ic) $var |
|---|
| 435 | FillAtomsConstraintList $ic $atomlist($key) |
|---|
| 436 | trace variable expcons(phase$ic) w "FillAtomsConstraintList $ic {}" |
|---|
| 437 | } |
|---|
| 438 | if {$num == "new"} {NewAtomConstraintColumn $top $cfr $num $mode} |
|---|
| 439 | trace variable expcons(var1) w SetVarConstraintMenu |
|---|
| 440 | SetVarConstraintMenu |
|---|
| 441 | # resize the canvas & scrollbar |
|---|
| 442 | update idletasks |
|---|
| 443 | set sizes [grid bbox $cfr] |
|---|
| 444 | $top.canvas config -scrollregion $sizes |
|---|
| 445 | set width [lindex $sizes 2] |
|---|
| 446 | # use the scroll for BIG constraints |
|---|
| 447 | if {$width > 600} { |
|---|
| 448 | set width 600 |
|---|
| 449 | grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
|---|
| 450 | } |
|---|
| 451 | $top.canvas config -height [lindex $sizes 3] -width $width |
|---|
| 452 | # force the window to stay on top |
|---|
| 453 | if {$mode == "mm"} {donewait} |
|---|
| 454 | putontop $top |
|---|
| 455 | tkwait window $top |
|---|
| 456 | afterputontop |
|---|
| 457 | } |
|---|
| 458 | |
|---|
| 459 | # called when the "Cancel Changes" button is pressed |
|---|
| 460 | proc CancelEditConstraint {top num} { |
|---|
| 461 | global expcons |
|---|
| 462 | if {$expcons(var1) == ""} {destroy $top; return} |
|---|
| 463 | if {$num == "new"} {destroy $top; return} |
|---|
| 464 | set ans [MyMessageBox -type "{Abandon Changes} {Continue Edit}" \ |
|---|
| 465 | -parent [winfo toplevel $top] -default "abandon changes" \ |
|---|
| 466 | -helplink "expguierr.html AbandonEditConstraints" \ |
|---|
| 467 | -icon warning -message \ |
|---|
| 468 | {Do you want to lose any changes made to this constraint?}] |
|---|
| 469 | if {$ans == "abandon changes"} {destroy $top} |
|---|
| 470 | } |
|---|
| 471 | |
|---|
| 472 | # called to make each column in the atom parameter dialog |
|---|
| 473 | proc MakeAtomConstraintColumn {cfr ic col num mode} { |
|---|
| 474 | global expmap expcons expgui |
|---|
| 475 | set row 1 |
|---|
| 476 | # make column separator |
|---|
| 477 | incr col 2 |
|---|
| 478 | grid [frame $cfr.sp$col -bd 8 -bg white] \ |
|---|
| 479 | -rowspan 9 -column $col -row $row -sticky nsew |
|---|
| 480 | grid columnconfig $cfr $col -minsize 2 -pad 2 |
|---|
| 481 | |
|---|
| 482 | # there should be more than one phase |
|---|
| 483 | if {[lindex $expmap(phasetype) 0] == 4} { |
|---|
| 484 | set list [lrange $expmap(phaselist) 1 end] |
|---|
| 485 | } else { |
|---|
| 486 | set list $expmap(phaselist) |
|---|
| 487 | } |
|---|
| 488 | if {$mode != "mm"} { |
|---|
| 489 | eval tk_optionMenu $cfr.phase$ic expcons(phase$ic) $list |
|---|
| 490 | grid $cfr.phase$ic -column [incr col] -row [incr row 2] -columnspan 2 |
|---|
| 491 | } else { |
|---|
| 492 | incr col |
|---|
| 493 | incr row 2 |
|---|
| 494 | } |
|---|
| 495 | # make the listbox |
|---|
| 496 | set expcons(atomlistbox$ic) $cfr.lb$ic |
|---|
| 497 | if {$mode == "mm"} { |
|---|
| 498 | set wid 21 |
|---|
| 499 | } else { |
|---|
| 500 | set wid 12 |
|---|
| 501 | } |
|---|
| 502 | grid [listbox $cfr.lb$ic -height 10 -width $wid \ |
|---|
| 503 | -exportselection 0 -selectmode extended \ |
|---|
| 504 | -yscrollcommand " $cfr.sb$ic set"] \ |
|---|
| 505 | -column $col -row [incr row 2] -sticky nse |
|---|
| 506 | bind $expcons(atomlistbox$ic) <Button-3> \ |
|---|
| 507 | "$expcons(atomlistbox$ic) selection set 0 end" |
|---|
| 508 | grid [scrollbar $cfr.sb$ic -command "$cfr.lb$ic yview"] \ |
|---|
| 509 | -column [expr 1+$col] -row $row -sticky wns |
|---|
| 510 | if {$mode == "mm" && $num == "new"} { |
|---|
| 511 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 512 | FRA X Y Z UIS XYZU] |
|---|
| 513 | $expcons(varmenu$ic) insert 5 separator |
|---|
| 514 | } elseif {$mode == "mm"} { |
|---|
| 515 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 516 | FRA X Y Z UIS] |
|---|
| 517 | } elseif {$num == "new"} { |
|---|
| 518 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 519 | FRAC X Y Z UISO U11 U22 U33 U12 U23 U13 MX MY MZ XYZU Uxx XYZU+-F] |
|---|
| 520 | $expcons(varmenu$ic) insert 14 separator |
|---|
| 521 | } else { |
|---|
| 522 | set expcons(varmenu$ic) [tk_optionMenu $cfr.var$ic expcons(var$ic) \ |
|---|
| 523 | FRAC X Y Z UISO U11 U22 U33 U12 U23 U13 MX MY MZ] |
|---|
| 524 | } |
|---|
| 525 | grid $cfr.var$ic -column $col -row [incr row 2] -columnspan 2 |
|---|
| 526 | grid [entry $cfr.c${col}$ic -width 10 \ |
|---|
| 527 | -textvariable expcons(mult$ic)] \ |
|---|
| 528 | -column $col -row [incr row 2] -columnspan 2 |
|---|
| 529 | } |
|---|
| 530 | |
|---|
| 531 | # called when the "New column" button is pressed to add a new constraint |
|---|
| 532 | proc NewAtomConstraintColumn {top cfr num mode} { |
|---|
| 533 | global expcons expmap expgui |
|---|
| 534 | set col -3 |
|---|
| 535 | set row 1 |
|---|
| 536 | for {set ic 1} {$ic < 500} {incr ic} { |
|---|
| 537 | incr col 3 |
|---|
| 538 | if [winfo exists $cfr.lb$ic] continue |
|---|
| 539 | # delete traces on expcons(phase$ic) |
|---|
| 540 | foreach v [ trace vinfo expcons(phase$ic)] { |
|---|
| 541 | eval trace vdelete expcons(phase$ic) $v |
|---|
| 542 | } |
|---|
| 543 | MakeAtomConstraintColumn $cfr $ic $col $num $mode |
|---|
| 544 | # set the various variables to initial values |
|---|
| 545 | set expcons(atmlst$ic) {} |
|---|
| 546 | if {$mode == "mm"} { |
|---|
| 547 | set expcons(phase$ic) 1 |
|---|
| 548 | FillAtomsConstraintList $ic {} |
|---|
| 549 | } elseif {[lindex $expmap(phasetype) 0] != 4 \ |
|---|
| 550 | && [llength $expmap(phaselist)] == 1} { |
|---|
| 551 | set expcons(phase$ic) $expmap(phaselist) |
|---|
| 552 | FillAtomsConstraintList $ic {} |
|---|
| 553 | } elseif {[lindex $expmap(phasetype) 0] == 4 \ |
|---|
| 554 | && [llength $expmap(phaselist)] == 2} { |
|---|
| 555 | set expcons(phase$ic) [lindex $expmap(phaselist) 1] |
|---|
| 556 | FillAtomsConstraintList $ic {} |
|---|
| 557 | } else { |
|---|
| 558 | set expcons(phase$ic) {} |
|---|
| 559 | } |
|---|
| 560 | set expcons(var$ic) {} |
|---|
| 561 | set expcons(mult$ic) 1.0 |
|---|
| 562 | trace variable expcons(phase$ic) w "FillAtomsConstraintList $ic {}" |
|---|
| 563 | break |
|---|
| 564 | } |
|---|
| 565 | # set the allowed constraints |
|---|
| 566 | SetVarConstraintMenu |
|---|
| 567 | # resize the canvas & scrollbar |
|---|
| 568 | update idletasks |
|---|
| 569 | set sizes [grid bbox $cfr] |
|---|
| 570 | $top.canvas config -scrollregion $sizes |
|---|
| 571 | set width [lindex $sizes 2] |
|---|
| 572 | # use the scroll for BIG constraints |
|---|
| 573 | if {$width > 600} { |
|---|
| 574 | set width 600 |
|---|
| 575 | grid $top.scroll -sticky ew -column 0 -row 2 -columnspan 4 |
|---|
| 576 | } |
|---|
| 577 | $top.canvas config -height [lindex $sizes 3] -width $width |
|---|
| 578 | } |
|---|
| 579 | |
|---|
| 580 | # called when the leftmost constraint variable is changed, so that |
|---|
| 581 | # only allowed constraints are offered to the user. |
|---|
| 582 | proc SetVarConstraintMenu {args} { |
|---|
| 583 | global expcons |
|---|
| 584 | set maxvar [$expcons(varmenu1) index end] |
|---|
| 585 | set allowed {} |
|---|
| 586 | switch $expcons(var1) { |
|---|
| 587 | FRAC {set allowed FRAC} |
|---|
| 588 | FRA {set allowed FRA} |
|---|
| 589 | X - |
|---|
| 590 | Y - |
|---|
| 591 | Z {set allowed "X Y Z"} |
|---|
| 592 | XYZU {set allowed XYZU} |
|---|
| 593 | UISO {set allowed UISO} |
|---|
| 594 | UIS {set allowed UIS} |
|---|
| 595 | XYZU+-F {set allowed XYZU+-F} |
|---|
| 596 | U11 - |
|---|
| 597 | U22 - |
|---|
| 598 | U33 - |
|---|
| 599 | U12 - |
|---|
| 600 | U23 - |
|---|
| 601 | U13 {set allowed "U11 U22 U33 U12 U23 U13"} |
|---|
| 602 | Uxx {set allowed Uxx} |
|---|
| 603 | MX - |
|---|
| 604 | MY - |
|---|
| 605 | MZ {set allowed "MX MY MZ"} |
|---|
| 606 | } |
|---|
| 607 | for {set ic 2} {$ic < 500} {incr ic} { |
|---|
| 608 | if [catch {set expcons(varmenu$ic)}] break |
|---|
| 609 | if [winfo exists $expcons(varmenu$ic)] { |
|---|
| 610 | # if only one variable choice is allowed select it, |
|---|
| 611 | # if not and the current value is not allowed, blank it out |
|---|
| 612 | if {[llength $allowed] == 1} { |
|---|
| 613 | set expcons(var$ic) $allowed |
|---|
| 614 | } elseif {[lsearch $allowed $expcons(var$ic)] == -1} { |
|---|
| 615 | set expcons(var$ic) {} |
|---|
| 616 | } |
|---|
| 617 | set num 0 |
|---|
| 618 | for {set num 0} {$num <= $maxvar} {incr num} { |
|---|
| 619 | # ignore error on separators |
|---|
| 620 | catch { |
|---|
| 621 | set var [$expcons(varmenu$ic) entrycget $num -label] |
|---|
| 622 | if {[lsearch $allowed $var] == -1} { |
|---|
| 623 | $expcons(varmenu$ic) entryconfigure $num \ |
|---|
| 624 | -state disabled |
|---|
| 625 | } else { |
|---|
| 626 | $expcons(varmenu$ic) entryconfigure $num \ |
|---|
| 627 | -state normal |
|---|
| 628 | } |
|---|
| 629 | } |
|---|
| 630 | } |
|---|
| 631 | } else { |
|---|
| 632 | break |
|---|
| 633 | } |
|---|
| 634 | } |
|---|
| 635 | } |
|---|
| 636 | |
|---|
| 637 | # called to load the parameter values into the atom parameter dialog |
|---|
| 638 | proc FillAtomsConstraintList {ic atomselectlist args} { |
|---|
| 639 | global expcons expgui expmap |
|---|
| 640 | # fill the atoms box |
|---|
| 641 | set phase $expcons(phase$ic) |
|---|
| 642 | if {[lindex $expmap(phasetype) [expr {$phase -1}]] == 4} { |
|---|
| 643 | set cmd mmatominfo |
|---|
| 644 | set mm 1 |
|---|
| 645 | } else { |
|---|
| 646 | set cmd atominfo |
|---|
| 647 | set mm 0 |
|---|
| 648 | } |
|---|
| 649 | $expcons(atomlistbox$ic) delete 0 end |
|---|
| 650 | set atmlst {} |
|---|
| 651 | if {$expgui(asorttype) == "type"} { |
|---|
| 652 | # sort on atom type |
|---|
| 653 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 654 | lappend atmlst "$atom [$cmd $phase $atom type]" |
|---|
| 655 | } |
|---|
| 656 | set atmlst [lsort -ascii -index 1 $atmlst] |
|---|
| 657 | } elseif {$expgui(asorttype) == "number"} { |
|---|
| 658 | # sort on atom number |
|---|
| 659 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 660 | lappend atmlst "$atom $atom $phase" |
|---|
| 661 | } |
|---|
| 662 | set atmlst [lsort -integer -index 1 $atmlst] |
|---|
| 663 | } elseif {$expgui(asorttype) == "x"} { |
|---|
| 664 | # sort on x |
|---|
| 665 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 666 | lappend atmlst "$atom [$cmd $phase $atom x]" |
|---|
| 667 | } |
|---|
| 668 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 669 | } elseif {$expgui(asorttype) == "y"} { |
|---|
| 670 | # sort on y |
|---|
| 671 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 672 | lappend atmlst "$atom [$cmd $phase $atom y]" |
|---|
| 673 | } |
|---|
| 674 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 675 | } elseif {$expgui(asorttype) == "z"} { |
|---|
| 676 | # sort on z |
|---|
| 677 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 678 | lappend atmlst "$atom [$cmd $phase $atom z]" |
|---|
| 679 | } |
|---|
| 680 | set atmlst [lsort -real -index 1 $atmlst] |
|---|
| 681 | } else { |
|---|
| 682 | # error "Bad expgui(asorttype) = $expgui(asorttype)" |
|---|
| 683 | # other -- ignore and sort on atom number |
|---|
| 684 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 685 | lappend atmlst "$atom $atom $phase" |
|---|
| 686 | } |
|---|
| 687 | set atmlst [lsort -integer -index 1 $atmlst] |
|---|
| 688 | |
|---|
| 689 | } |
|---|
| 690 | # make a list of atoms in the box |
|---|
| 691 | set expcons(atmlst$ic) {} |
|---|
| 692 | foreach tuple $atmlst { |
|---|
| 693 | set atom [lindex $tuple 0] |
|---|
| 694 | lappend expcons(atmlst$ic) $atom |
|---|
| 695 | if {$mm} { |
|---|
| 696 | $expcons(atomlistbox$ic) insert end [\ |
|---|
| 697 | format "%-6s%-3s%-2s%3d%4d %-6s" \ |
|---|
| 698 | [$cmd $phase $atom label] \ |
|---|
| 699 | [$cmd $phase $atom residue] \ |
|---|
| 700 | [$cmd $phase $atom group] \ |
|---|
| 701 | [$cmd $phase $atom resnum] \ |
|---|
| 702 | $atom \ |
|---|
| 703 | [$cmd $phase $atom type]] |
|---|
| 704 | } else { |
|---|
| 705 | $expcons(atomlistbox$ic) insert end [format "%-6s%3d %-6s" \ |
|---|
| 706 | [$cmd $phase $atom label] \ |
|---|
| 707 | $atom \ |
|---|
| 708 | [$cmd $phase $atom type]] |
|---|
| 709 | } |
|---|
| 710 | # select the atom if appropriate |
|---|
| 711 | if {[lsearch $atomselectlist $atom] != -1} { |
|---|
| 712 | $expcons(atomlistbox$ic) selection set end |
|---|
| 713 | } |
|---|
| 714 | } |
|---|
| 715 | if {$atomselectlist == "ALL"} { |
|---|
| 716 | $expcons(atomlistbox$ic) selection set 0 end |
|---|
| 717 | } |
|---|
| 718 | } |
|---|
| 719 | |
|---|
| 720 | # this is called to change an atomic constraint |
|---|
| 721 | proc SaveAtomConstraint {num top mode} { |
|---|
| 722 | global expcons expgui |
|---|
| 723 | # special variables XYZU & Uxx should only occur with num == "new" |
|---|
| 724 | # then add new constraints |
|---|
| 725 | if {$expcons(var1) == ""} { |
|---|
| 726 | MyMessageBox -message \ |
|---|
| 727 | "No variables were selected to constrain" \ |
|---|
| 728 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 729 | -type {Fix} -default fix -icon error |
|---|
| 730 | return |
|---|
| 731 | } |
|---|
| 732 | set varlist {{}} |
|---|
| 733 | if {$expcons(var1) == "XYZU+-F"} {set varlist "X Y Z UISO FRAC"} |
|---|
| 734 | if {$expcons(var1) == "XYZU"} { |
|---|
| 735 | if {$mode == "mm"} { |
|---|
| 736 | set varlist "X Y Z UIS" |
|---|
| 737 | } else { |
|---|
| 738 | set varlist "X Y Z UISO" |
|---|
| 739 | } |
|---|
| 740 | } |
|---|
| 741 | if {$expcons(var1) == "Uxx"} {set varlist "U11 U22 U33 U12 U23 U13"} |
|---|
| 742 | set atomlist {} |
|---|
| 743 | foreach var $varlist { |
|---|
| 744 | set clist {} |
|---|
| 745 | for {set ic 1} {$ic < 500} {incr ic} { |
|---|
| 746 | if [catch {set expcons(varmenu$ic)}] break |
|---|
| 747 | if [winfo exists $expcons(varmenu$ic)] { |
|---|
| 748 | set phase $expcons(phase$ic) |
|---|
| 749 | if {$var == ""} { |
|---|
| 750 | set v $expcons(var$ic) |
|---|
| 751 | } else { |
|---|
| 752 | set v $var |
|---|
| 753 | } |
|---|
| 754 | if {$expcons(var1) == "XYZU+-F"} { |
|---|
| 755 | set mult 1 |
|---|
| 756 | } else { |
|---|
| 757 | set mult $expcons(mult$ic) |
|---|
| 758 | } |
|---|
| 759 | set atomlist {} |
|---|
| 760 | foreach indx [$expcons(atomlistbox$ic) curselection] { |
|---|
| 761 | lappend atomlist [lindex $expcons(atmlst$ic) $indx] |
|---|
| 762 | } |
|---|
| 763 | if {[llength $atomlist] == [llength $expcons(atmlst$ic)] \ |
|---|
| 764 | && $v == "UISO"} { |
|---|
| 765 | set atomlist ALL |
|---|
| 766 | } else { |
|---|
| 767 | set atomlist [lsort -integer $atomlist] |
|---|
| 768 | } |
|---|
| 769 | # ignore this column if phase is invalid or there are no atoms |
|---|
| 770 | if {![catch {expr $phase}] && \ |
|---|
| 771 | [llength $atomlist] > 0 && \ |
|---|
| 772 | $v != ""} { |
|---|
| 773 | # error if mult is invalid |
|---|
| 774 | if [catch {expr $mult}] { |
|---|
| 775 | MyMessageBox -message \ |
|---|
| 776 | "Multiplier value \"$mult\" in column $ic is invalid" \ |
|---|
| 777 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 778 | -type {Fix} -default fix -icon error |
|---|
| 779 | return |
|---|
| 780 | } |
|---|
| 781 | foreach atom $atomlist { |
|---|
| 782 | if {$expcons(var1) == "XYZU+-F" && \ |
|---|
| 783 | $var == "FRAC"} { |
|---|
| 784 | set mult [expr -1*$mult] |
|---|
| 785 | } |
|---|
| 786 | lappend clist [list $phase $atom $v $mult] |
|---|
| 787 | } |
|---|
| 788 | } |
|---|
| 789 | } |
|---|
| 790 | } |
|---|
| 791 | if {$atomlist == ""} { |
|---|
| 792 | MyMessageBox -message \ |
|---|
| 793 | "No atoms were selected to constrain" \ |
|---|
| 794 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 795 | -type {Fix} -default fix -icon error |
|---|
| 796 | return |
|---|
| 797 | } |
|---|
| 798 | # maximum number of parameters in a constraint is 500 |
|---|
| 799 | if {[llength $clist] > 500} { |
|---|
| 800 | MyMessageBox -message \ |
|---|
| 801 | "There are [llength $clist] parameters in this constraint, but only 500 are allowed in an atom constraint." \ |
|---|
| 802 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 803 | -helplink "expgui6.html AtomConstraintsMax" \ |
|---|
| 804 | -type {Fix} -default fix -icon error |
|---|
| 805 | return |
|---|
| 806 | } |
|---|
| 807 | if {$expcons(var1) == "XYZU+-F" && [llength $atomlist] != 2} { |
|---|
| 808 | MyMessageBox -message \ |
|---|
| 809 | "Exactly 2 atoms must be linked with the XYZU+-F option" \ |
|---|
| 810 | -parent [winfo toplevel $expcons(atommaster)] \ |
|---|
| 811 | -helplink "expgui6.html XYZUF" \ |
|---|
| 812 | -type {Fix} -default fix -icon error |
|---|
| 813 | return |
|---|
| 814 | } |
|---|
| 815 | if {$num == "new"} { |
|---|
| 816 | constrinfo atom add {} $clist |
|---|
| 817 | RecordMacroEntry "constrinfo atom add {} [list $clist]" 0 |
|---|
| 818 | } elseif {$clist != ""} { |
|---|
| 819 | constrinfo atom set $num $clist |
|---|
| 820 | RecordMacroEntry "constrinfo atom set $num [list $clist]" 0 |
|---|
| 821 | } else { |
|---|
| 822 | constrinfo atom delete $num |
|---|
| 823 | RecordMacroEntry "constrinfo atom delete $num" 0 |
|---|
| 824 | } |
|---|
| 825 | incr expgui(changed) |
|---|
| 826 | RecordMacroEntry "incr expgui(changed)" 0 |
|---|
| 827 | } |
|---|
| 828 | destroy $top |
|---|
| 829 | DisplayAtomConstraints $mode |
|---|
| 830 | } |
|---|
