| 1 | #!/bin/sh |
|---|
| 2 | # the next line restarts this script using wish found in the path\ |
|---|
| 3 | exec wish "$0" "$@" |
|---|
| 4 | # If this does not work, change the #!/usr/bin/wish line below |
|---|
| 5 | # to reflect the actual wish location and delete all preceeding lines |
|---|
| 6 | # |
|---|
| 7 | # (delete here and above) |
|---|
| 8 | #!/usr/bin/wish |
|---|
| 9 | # $Id: liveplot,v 1.45 2008/04/15 17:25:56 toby Exp toby $ |
|---|
| 10 | set Revision {$Revision: 1.45 $ $Date: 2008/04/15 17:25:56 $} |
|---|
| 11 | |
|---|
| 12 | package require Tk |
|---|
| 13 | bind all <Control-KeyPress-c> {destroy .} |
|---|
| 14 | # process command line arguments |
|---|
| 15 | set exitstat 0 |
|---|
| 16 | set expnam [lindex $argv 0] |
|---|
| 17 | if {$expnam == ""} {catch {puts "error -- no experiment name"}; set exitstat 1} |
|---|
| 18 | if $exitstat { |
|---|
| 19 | catch {puts "usage: $argv0 expnam \[hist #\] \[legend\]"} |
|---|
| 20 | exit |
|---|
| 21 | } |
|---|
| 22 | |
|---|
| 23 | # get name of script |
|---|
| 24 | set expgui(script) [info script] |
|---|
| 25 | # what are we running here? |
|---|
| 26 | set program [file tail $argv0] |
|---|
| 27 | # fix up problem with starkit tcl |
|---|
| 28 | if {$program != "liveplot" && $program != "bkgedit"} { |
|---|
| 29 | set program [file tail $expgui(script)] |
|---|
| 30 | } |
|---|
| 31 | # for debug |
|---|
| 32 | #set program bkgedit |
|---|
| 33 | |
|---|
| 34 | if {[lindex $argv 1] == ""} { |
|---|
| 35 | set hst 1 |
|---|
| 36 | } else { |
|---|
| 37 | set hst [lindex $argv 1] |
|---|
| 38 | } |
|---|
| 39 | if {[lindex $argv 2] == ""} { |
|---|
| 40 | set graph(legend) 1 |
|---|
| 41 | } else { |
|---|
| 42 | set graph(legend) [lindex $argv 2] |
|---|
| 43 | } |
|---|
| 44 | |
|---|
| 45 | set graph(backsub) 0 |
|---|
| 46 | |
|---|
| 47 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 48 | set graph(printout) 1 |
|---|
| 49 | set expgui(tcldump) tcldump.exe |
|---|
| 50 | } else { |
|---|
| 51 | set graph(printout) 0 |
|---|
| 52 | set expgui(tcldump) tcldump |
|---|
| 53 | } |
|---|
| 54 | |
|---|
| 55 | # default values |
|---|
| 56 | set cmprdir {}; # location for the cmpr package |
|---|
| 57 | set weightlist {} |
|---|
| 58 | set graph(outname) out.ps |
|---|
| 59 | set graph(outcmd) lpr |
|---|
| 60 | set xunits {} |
|---|
| 61 | set yunits {} |
|---|
| 62 | set graph(chi2) 0 |
|---|
| 63 | set graph(OmCoS) 0 |
|---|
| 64 | set graph(xunits) 0 |
|---|
| 65 | set graph(yunits) 0 |
|---|
| 66 | set graph(autoraise) 1 |
|---|
| 67 | set graph(color_diff) blue |
|---|
| 68 | set graph(color_chi2) magenta |
|---|
| 69 | set graph(color_OmCoS) magenta |
|---|
| 70 | set graph(color_bkg) green |
|---|
| 71 | set graph(color_obs) black |
|---|
| 72 | set graph(color_input) magenta |
|---|
| 73 | set graph(color_fit) blue |
|---|
| 74 | set expgui(debug) 0 |
|---|
| 75 | catch {if $env(DEBUG) {set expgui(debug) 1}} |
|---|
| 76 | #set expgui(debug) 1 |
|---|
| 77 | set expgui(font) 14 |
|---|
| 78 | set expgui(lblfontsize) 15 |
|---|
| 79 | set expgui(fadetime) 10 |
|---|
| 80 | set expgui(hklbox) 1 |
|---|
| 81 | set expgui(autotick) 0 |
|---|
| 82 | set expgui(pixelregion) 5 |
|---|
| 83 | # location for web pages, if not found locally |
|---|
| 84 | set expgui(website) 11bm.xor.aps.anl.gov/expguidoc/ |
|---|
| 85 | set peakinfo(obssym) scross |
|---|
| 86 | if {$program == "bkgedit"} { |
|---|
| 87 | set peakinfo(obssize) 0.15 |
|---|
| 88 | set graph(color_calc) pink |
|---|
| 89 | } else { |
|---|
| 90 | set peakinfo(obssize) 1.0 |
|---|
| 91 | set graph(color_calc) red |
|---|
| 92 | } |
|---|
| 93 | set peakinfo(inpsym) triangle |
|---|
| 94 | set peakinfo(inpsize) 1.0 |
|---|
| 95 | # create a set of markers for each phase |
|---|
| 96 | for {set i 1} {$i < 10} {incr i} { |
|---|
| 97 | set peakinfo(flag$i) 0 |
|---|
| 98 | set peakinfo(max$i) Inf |
|---|
| 99 | set peakinfo(min$i) -Inf |
|---|
| 100 | set peakinfo(dashes$i) 1 |
|---|
| 101 | set graph(label$i) Phase$i |
|---|
| 102 | } |
|---|
| 103 | set expgui(RadiiList) {} |
|---|
| 104 | |
|---|
| 105 | proc waitmsg {message} { |
|---|
| 106 | set w .wait |
|---|
| 107 | # kill any window/frame with this name |
|---|
| 108 | catch {destroy $w} |
|---|
| 109 | pack [frame $w] |
|---|
| 110 | frame $w.bot -relief raised -bd 1 |
|---|
| 111 | pack $w.bot -side bottom -fill both |
|---|
| 112 | frame $w.top -relief raised -bd 1 |
|---|
| 113 | pack $w.top -side top -fill both -expand 1 |
|---|
| 114 | label $w.msg -justify left -text $message -wrap 3i |
|---|
| 115 | catch {$w.msg configure -font \ |
|---|
| 116 | -Adobe-Times-Medium-R-Normal--*-180-*-*-*-*-*-* |
|---|
| 117 | } |
|---|
| 118 | pack $w.msg -in $w.top -side right -expand 1 -fill both -padx 3m -pady 3m |
|---|
| 119 | label $w.bitmap -bitmap info |
|---|
| 120 | pack $w.bitmap -in $w.top -side left -padx 3m -pady 3m |
|---|
| 121 | update |
|---|
| 122 | } |
|---|
| 123 | |
|---|
| 124 | proc donewaitmsg {} { |
|---|
| 125 | catch {destroy .wait} |
|---|
| 126 | update |
|---|
| 127 | } |
|---|
| 128 | |
|---|
| 129 | waitmsg "Loading histogram, Please wait" |
|---|
| 130 | |
|---|
| 131 | #-------------------------------------------------------------- |
|---|
| 132 | # define constants |
|---|
| 133 | array set peakinfo { |
|---|
| 134 | color1 magenta |
|---|
| 135 | color2 cyan |
|---|
| 136 | color3 yellow |
|---|
| 137 | color4 sienna |
|---|
| 138 | color5 orange |
|---|
| 139 | color6 DarkViolet |
|---|
| 140 | color7 HotPink |
|---|
| 141 | color8 salmon |
|---|
| 142 | color9 LimeGreen |
|---|
| 143 | } |
|---|
| 144 | set cycle -1 |
|---|
| 145 | set modtime 0 |
|---|
| 146 | |
|---|
| 147 | #---------------------------------------------------------------- |
|---|
| 148 | # find location of other files relative to the current script |
|---|
| 149 | # 1st, translate links -- go six levels deep |
|---|
| 150 | foreach i {1 2 3 4 5 6} { |
|---|
| 151 | if {[file type $expgui(script)] == "link"} { |
|---|
| 152 | set link [file readlink $expgui(script)] |
|---|
| 153 | if { [file pathtype $link] == "absolute" } { |
|---|
| 154 | set expgui(script) $link |
|---|
| 155 | } { |
|---|
| 156 | set expgui(script) [file dirname $expgui(script)]/$link |
|---|
| 157 | } |
|---|
| 158 | } else { |
|---|
| 159 | break |
|---|
| 160 | } |
|---|
| 161 | } |
|---|
| 162 | |
|---|
| 163 | # fixup relative paths |
|---|
| 164 | if {[file pathtype $expgui(script)] == "relative"} { |
|---|
| 165 | set expgui(script) [file join [pwd] $expgui(script)] |
|---|
| 166 | } |
|---|
| 167 | set expgui(scriptdir) [file dirname $expgui(script) ] |
|---|
| 168 | set expgui(gsasdir) [file dirname $expgui(scriptdir)] |
|---|
| 169 | set expgui(gsasexe) [file join $expgui(gsasdir) exe] |
|---|
| 170 | set expgui(docdir) [file join $expgui(scriptdir) doc] |
|---|
| 171 | |
|---|
| 172 | source [file join $expgui(scriptdir) gsascmds.tcl] |
|---|
| 173 | source [file join $expgui(scriptdir) readexp.tcl] |
|---|
| 174 | source [file join $expgui(scriptdir) opts.tcl] |
|---|
| 175 | |
|---|
| 176 | if {$program == "bkgedit"} { |
|---|
| 177 | lappend auto_path $expgui(scriptdir) |
|---|
| 178 | if {$tcl_version < 8.1} { |
|---|
| 179 | MyMessageBox -parent . -title "La Load Error" \ |
|---|
| 180 | -message "$program requires Tcl/Tk version 8.1 or higher" \ |
|---|
| 181 | -helplink "expgui.html La" \ |
|---|
| 182 | -icon error -type Exit -default exit |
|---|
| 183 | exit |
|---|
| 184 | } |
|---|
| 185 | if [catch {package require La} errmsg] { |
|---|
| 186 | MyMessageBox -parent . -title "La Load Error" \ |
|---|
| 187 | -message "Error -- Unable to load the La (Linear Algebra) package; cannot run $program" \ |
|---|
| 188 | -helplink "expgui.html La" \ |
|---|
| 189 | -icon error -type Exit -default exit |
|---|
| 190 | exit |
|---|
| 191 | } |
|---|
| 192 | } |
|---|
| 193 | |
|---|
| 194 | if [catch {package require BLT} errmsg] { |
|---|
| 195 | MyMessageBox -parent . -title "BLT Error" \ |
|---|
| 196 | -message "Error -- Unable to load the BLT package; cannot run $program" \ |
|---|
| 197 | -helplink "expgui.html blt" \ |
|---|
| 198 | -icon error -type Exit -default exit |
|---|
| 199 | exit |
|---|
| 200 | } |
|---|
| 201 | # handle Tcl/Tk v8+ where BLT is in a namespace |
|---|
| 202 | # use the command so that it is loaded |
|---|
| 203 | catch {blt::graph} |
|---|
| 204 | catch { |
|---|
| 205 | namespace import blt::graph |
|---|
| 206 | namespace import blt::vector |
|---|
| 207 | } |
|---|
| 208 | # old versions of blt don't report a version number |
|---|
| 209 | if [catch {set blt_version}] {set blt_version 0} |
|---|
| 210 | # option for coloring markers: note that GH keeps changing how to do this! |
|---|
| 211 | # also element -mapped => -show |
|---|
| 212 | if {$blt_version < 2.3 || $blt_version >= 8.0} { |
|---|
| 213 | # version 8.0 is ~same as 2.3 |
|---|
| 214 | set graph(MarkerColorOpt) -fg |
|---|
| 215 | # mapped is needed in 8.0, both are OK in 2.3 |
|---|
| 216 | set graph(ElementShowOption) "-mapped 1" |
|---|
| 217 | set graph(ElementHideOption) "-mapped 0" |
|---|
| 218 | } elseif {$blt_version >= 2.4} { |
|---|
| 219 | set graph(MarkerColorOpt) -outline |
|---|
| 220 | set graph(ElementShowOption) "-hide 0" |
|---|
| 221 | set graph(ElementHideOption) "-hide 1" |
|---|
| 222 | } else { |
|---|
| 223 | set graph(MarkerColorOpt) -color |
|---|
| 224 | set graph(ElementShowOption) "-mapped 1" |
|---|
| 225 | set graph(ElementHideOption) "-mapped 0" |
|---|
| 226 | } |
|---|
| 227 | |
|---|
| 228 | # called by a trace on expgui(lblfontsize) |
|---|
| 229 | proc setfontsize {a b c} { |
|---|
| 230 | global expgui graph |
|---|
| 231 | catch { |
|---|
| 232 | font config lblfont -size [expr -$expgui(lblfontsize)] |
|---|
| 233 | # this forces a redraw of the plot by changing the title to itself |
|---|
| 234 | .g configure -title [.g cget -title] |
|---|
| 235 | } |
|---|
| 236 | } |
|---|
| 237 | # define a font used for labels |
|---|
| 238 | if {$tcl_version >= 8.0} { |
|---|
| 239 | font create lblfont -family Helvetica -size [expr -$expgui(lblfontsize)] |
|---|
| 240 | trace variable expgui(lblfontsize) w setfontsize |
|---|
| 241 | } |
|---|
| 242 | |
|---|
| 243 | proc readdata {box} { |
|---|
| 244 | global expgui modtime expnam |
|---|
| 245 | if [catch { |
|---|
| 246 | set modtime [file mtime $expnam.EXP] |
|---|
| 247 | set loadtime [time { |
|---|
| 248 | if {$expgui(tcldump) == ""} { |
|---|
| 249 | set p HSTDMP |
|---|
| 250 | readdata_hst $box |
|---|
| 251 | } else { |
|---|
| 252 | set p TCLDUMP |
|---|
| 253 | readdata_tcl $box |
|---|
| 254 | } |
|---|
| 255 | }] |
|---|
| 256 | if $expgui(debug) { |
|---|
| 257 | tk_dialog .time "Timing info" \ |
|---|
| 258 | "Histogram loading took $loadtime" "" 0 OK |
|---|
| 259 | } |
|---|
| 260 | } errmsg] { |
|---|
| 261 | if $expgui(debug) { |
|---|
| 262 | catch {console show} |
|---|
| 263 | error $errmsg |
|---|
| 264 | } |
|---|
| 265 | $box config -title "Read error" |
|---|
| 266 | MyMessageBox -parent . -title "$p Error" \ |
|---|
| 267 | -message "There was an error running the $p program. The most common reason for this is that POWPREF & GENLES have not been run.\n\nError message: $errmsg" \ |
|---|
| 268 | -icon error -type Continue -default continue \ |
|---|
| 269 | -helplink "expguierr.html TCLDUMPError" |
|---|
| 270 | update |
|---|
| 271 | } |
|---|
| 272 | $box element show [lsort -decreasing [$box element show]] |
|---|
| 273 | global program |
|---|
| 274 | if {$program == "bkgedit"} bkghstInit |
|---|
| 275 | } |
|---|
| 276 | |
|---|
| 277 | proc readdata_hst {box} { |
|---|
| 278 | global expgui expnam reflns |
|---|
| 279 | global lasthst |
|---|
| 280 | global hst peakinfo xunits weightlist |
|---|
| 281 | $box config -title "(Histogram update in progress)" |
|---|
| 282 | update |
|---|
| 283 | # parse the output of a file |
|---|
| 284 | set lasthst $hst |
|---|
| 285 | ########################################################################### |
|---|
| 286 | # set input [open histdump.inp w] |
|---|
| 287 | # puts $input "$hst" |
|---|
| 288 | # close $input |
|---|
| 289 | # set input [open "| $expgui(gsasexe)/hstdump $expnam < histdump.inp" w+] |
|---|
| 290 | ########################################################################### |
|---|
| 291 | # use histdmp for histogram info |
|---|
| 292 | set input [open histdump$hst.inp w] |
|---|
| 293 | puts $input "$expnam" |
|---|
| 294 | puts $input "L" |
|---|
| 295 | puts $input "$hst" |
|---|
| 296 | puts $input "0" |
|---|
| 297 | close $input |
|---|
| 298 | # use hstdmp without an experiment name so that output |
|---|
| 299 | # is not sent to the .LST file |
|---|
| 300 | set input [open "| $expgui(gsasexe)/hstdmp < histdump$hst.inp" r] |
|---|
| 301 | |
|---|
| 302 | # initalize arrays |
|---|
| 303 | set num -1 |
|---|
| 304 | set xlist {} |
|---|
| 305 | set obslist {} |
|---|
| 306 | set calclist {} |
|---|
| 307 | set bcklist {} |
|---|
| 308 | set xunits {} |
|---|
| 309 | set weightlist {} |
|---|
| 310 | # define a list of reflection positions for each phase |
|---|
| 311 | for {set i 1} {$i < 10} {incr i} { |
|---|
| 312 | set reflns($i) {} |
|---|
| 313 | } |
|---|
| 314 | set i 0 |
|---|
| 315 | while {[gets $input line] >= 0} { |
|---|
| 316 | incr i |
|---|
| 317 | # run update every 50th line |
|---|
| 318 | if {$i > 50} {set i 0; update} |
|---|
| 319 | if [scan $line %d num] { |
|---|
| 320 | if {$num > 0} { |
|---|
| 321 | set Ispec 0 |
|---|
| 322 | set X -999 |
|---|
| 323 | scan [string range $line 8 end] %e%e%e%e%e%e \ |
|---|
| 324 | X Iobs Icalc Ispec fixB fitB |
|---|
| 325 | #puts $line |
|---|
| 326 | # eliminate excluded points |
|---|
| 327 | if {$Ispec > 0.0 && $X >= 0} { |
|---|
| 328 | lappend xlist $X |
|---|
| 329 | lappend obslist $Iobs |
|---|
| 330 | lappend calclist $Icalc |
|---|
| 331 | lappend bcklist [expr {$fixB + $fitB}] |
|---|
| 332 | } |
|---|
| 333 | # add peaks to peak lists |
|---|
| 334 | # puts "[string range $line 6 6]" |
|---|
| 335 | # is this 6 or 7; 6 on win & 7 on SGI |
|---|
| 336 | if [regexp {[1-9]} [string range $line 6 7] ph] { |
|---|
| 337 | lappend reflns($ph) $X |
|---|
| 338 | } |
|---|
| 339 | } |
|---|
| 340 | } else { |
|---|
| 341 | regexp {Time|Theta|keV} $line xunits |
|---|
| 342 | } |
|---|
| 343 | } |
|---|
| 344 | if {$xunits == "Theta"} {set xunits "2-Theta"} |
|---|
| 345 | close $input |
|---|
| 346 | catch {file delete histdump$hst.inp} |
|---|
| 347 | xvec set $xlist |
|---|
| 348 | obsvec set $obslist |
|---|
| 349 | calcvec set $calclist |
|---|
| 350 | bckvec set $bcklist |
|---|
| 351 | diffvec set [obsvec - calcvec] |
|---|
| 352 | foreach vec {obsvec calcvec diffvec} { |
|---|
| 353 | # probably not needed with recent versions of BLT: |
|---|
| 354 | global $vec |
|---|
| 355 | # sometimes needed for latest version of BLT (2.4z) |
|---|
| 356 | catch {$vec variable $vec} |
|---|
| 357 | } |
|---|
| 358 | set maxdiff [set diffvec(max)] |
|---|
| 359 | set cmin [set calcvec(min)] |
|---|
| 360 | set omin [set obsvec(min)] |
|---|
| 361 | set cmax [set calcvec(max)] |
|---|
| 362 | set omax [set obsvec(max)] |
|---|
| 363 | set expgui(min) [expr {$omin < $cmin ? $omin : $cmin}] |
|---|
| 364 | set expgui(max) [expr {$omax > $cmax ? $omax : $cmax}] |
|---|
| 365 | set ymin1 [expr {$cmin - 1.1*$maxdiff}] |
|---|
| 366 | set ymin2 [expr {$omin - 1.1*$maxdiff}] |
|---|
| 367 | if {$ymin1 < $ymin2} { |
|---|
| 368 | diffvec set [diffvec + $ymin1] |
|---|
| 369 | } { |
|---|
| 370 | diffvec set [diffvec + $ymin2] |
|---|
| 371 | } |
|---|
| 372 | plotdata |
|---|
| 373 | } |
|---|
| 374 | |
|---|
| 375 | proc readdata_tcl {box} { |
|---|
| 376 | global expgui expnam reflns program |
|---|
| 377 | global lasthst graph weightlist |
|---|
| 378 | global hst peakinfo xunits yunits |
|---|
| 379 | $box config -title "(Histogram update in progress)" |
|---|
| 380 | update |
|---|
| 381 | # parse the output of a file |
|---|
| 382 | set lasthst $hst |
|---|
| 383 | # use tcldump |
|---|
| 384 | set input [open histdump$hst.inp w] |
|---|
| 385 | puts $input "$hst" |
|---|
| 386 | # x units -- native |
|---|
| 387 | puts $input "$graph(xunits)" |
|---|
| 388 | # y units -- native |
|---|
| 389 | if {$program == "bkgedit"} { |
|---|
| 390 | puts $input "1" |
|---|
| 391 | } else { |
|---|
| 392 | puts $input "$graph(yunits)" |
|---|
| 393 | } |
|---|
| 394 | # format (if implemented someday) |
|---|
| 395 | puts $input "0" |
|---|
| 396 | close $input |
|---|
| 397 | # initalize arrays |
|---|
| 398 | set X {} |
|---|
| 399 | set OBS {} |
|---|
| 400 | set CALC {} |
|---|
| 401 | set BKG {} |
|---|
| 402 | set WGT {} |
|---|
| 403 | global refhkllist refphaselist refpos |
|---|
| 404 | set refpos {} |
|---|
| 405 | set refhkllist {} |
|---|
| 406 | set refphaselist {} |
|---|
| 407 | for {set i 1} {$i < 10} {incr i} { |
|---|
| 408 | set reflns($i) {} |
|---|
| 409 | } |
|---|
| 410 | eval [exec $expgui(tcldump) $expnam < histdump$hst.inp] |
|---|
| 411 | catch {file delete histdump$hst.inp} |
|---|
| 412 | if {$X == ""} { |
|---|
| 413 | $box config -title "(Error reading Histogram $hst)" |
|---|
| 414 | foreach elem [$box element show] { |
|---|
| 415 | eval $box element config $elem $graph(ElementHideOption) |
|---|
| 416 | } |
|---|
| 417 | return |
|---|
| 418 | } |
|---|
| 419 | foreach elem [$box element names] { |
|---|
| 420 | eval $box element config $elem $graph(ElementShowOption) |
|---|
| 421 | } |
|---|
| 422 | xvec set $X |
|---|
| 423 | obsvec set $OBS |
|---|
| 424 | calcvec set $CALC |
|---|
| 425 | bckvec set $BKG |
|---|
| 426 | refposvec set $refpos |
|---|
| 427 | diffvec set [obsvec - calcvec] |
|---|
| 428 | set weightlist $WGT |
|---|
| 429 | if {$graph(chi2)} { |
|---|
| 430 | wifdvec set $WGT |
|---|
| 431 | wifdvec set [wifdvec * diffvec] |
|---|
| 432 | wifdvec set [wifdvec * diffvec] |
|---|
| 433 | # now do a running sum |
|---|
| 434 | set sum 0 |
|---|
| 435 | set sumlist {} |
|---|
| 436 | foreach n [wifdvec range 0 end] { |
|---|
| 437 | set sum [expr {$sum + $n}] |
|---|
| 438 | lappend sumlist $sum |
|---|
| 439 | } |
|---|
| 440 | wifdvec set $sumlist |
|---|
| 441 | wifdvec set [wifdvec / [wifdvec length]] |
|---|
| 442 | } |
|---|
| 443 | if {$graph(OmCoS)} { |
|---|
| 444 | wifdvec set $WGT |
|---|
| 445 | wifdvec expr sqrt(wifdvec) |
|---|
| 446 | wifdvec set [wifdvec * diffvec] |
|---|
| 447 | } |
|---|
| 448 | if $graph(backsub) { |
|---|
| 449 | obsvec set [obsvec - bckvec] |
|---|
| 450 | calcvec set [calcvec - bckvec] |
|---|
| 451 | } |
|---|
| 452 | global obsvec calcvec diffvec |
|---|
| 453 | set maxdiff [set diffvec(max)] |
|---|
| 454 | set cmin [set calcvec(min)] |
|---|
| 455 | set omin [set obsvec(min)] |
|---|
| 456 | set cmax [set calcvec(max)] |
|---|
| 457 | set omax [set obsvec(max)] |
|---|
| 458 | set expgui(min) [expr {$omin < $cmin ? $omin : $cmin}] |
|---|
| 459 | set expgui(max) [expr {$omax > $cmax ? $omax : $cmax}] |
|---|
| 460 | set ymin1 [expr {$cmin - 1.1*$maxdiff}] |
|---|
| 461 | set ymin2 [expr {$omin - 1.1*$maxdiff}] |
|---|
| 462 | if {$ymin1 < $ymin2} { |
|---|
| 463 | diffvec set [diffvec + $ymin1] |
|---|
| 464 | } { |
|---|
| 465 | diffvec set [diffvec + $ymin2] |
|---|
| 466 | } |
|---|
| 467 | |
|---|
| 468 | plotdata |
|---|
| 469 | } |
|---|
| 470 | |
|---|
| 471 | proc lblhkl {plot x} { |
|---|
| 472 | global blt_version expgui tcl_platform tcl_version |
|---|
| 473 | global refhkllist refphaselist peakinfo refpos |
|---|
| 474 | # look for peaks within pixelregion pixels or the entire plot range |
|---|
| 475 | if {$x == "all"} { |
|---|
| 476 | foreach {xmin xmax} [$plot xaxis limits] {} |
|---|
| 477 | } else { |
|---|
| 478 | set xmin [$plot xaxis invtransform [expr {$x - $expgui(pixelregion)}]] |
|---|
| 479 | set xmax [$plot xaxis invtransform [expr {$x + $expgui(pixelregion)}]] |
|---|
| 480 | } |
|---|
| 481 | set peaknums [refposvec search $xmin $xmax] |
|---|
| 482 | set peaklist {} |
|---|
| 483 | # create a box, if needed |
|---|
| 484 | if {$expgui(hklbox)} { |
|---|
| 485 | catch { |
|---|
| 486 | toplevel .hkl |
|---|
| 487 | text .hkl.txt -width 30 -height 10 -wrap none \ |
|---|
| 488 | -yscrollcommand ".hkl.yscroll set" |
|---|
| 489 | scrollbar .hkl.yscroll -command ".hkl.txt yview" |
|---|
| 490 | grid .hkl.txt -column 0 -row 1 -sticky nsew |
|---|
| 491 | grid .hkl.yscroll -column 1 -row 1 -sticky ns |
|---|
| 492 | grid columnconfigure .hkl 0 -weight 1 |
|---|
| 493 | grid rowconfigure .hkl 1 -weight 1 |
|---|
| 494 | wm title .hkl "Liveplot HKL Labels" |
|---|
| 495 | wm iconname .hkl HKL |
|---|
| 496 | .hkl.txt insert end "Phase\thkl\tPosition" |
|---|
| 497 | } |
|---|
| 498 | } |
|---|
| 499 | set xcen 0 |
|---|
| 500 | set lbls 0 |
|---|
| 501 | foreach peak $peaknums { |
|---|
| 502 | # put all hkls, all phases in the box |
|---|
| 503 | if {$expgui(hklbox)} { |
|---|
| 504 | catch { |
|---|
| 505 | .hkl.txt insert end "\n[lindex $refphaselist $peak]" |
|---|
| 506 | .hkl.txt insert end "\t[lindex $refhkllist $peak]" |
|---|
| 507 | .hkl.txt insert end "\t[lindex $refpos $peak]" |
|---|
| 508 | .hkl.txt see end |
|---|
| 509 | } |
|---|
| 510 | } |
|---|
| 511 | # label phases with tick marks |
|---|
| 512 | if [set peakinfo(flag[lindex $refphaselist $peak])] { |
|---|
| 513 | set pos [refposvec range $peak $peak] |
|---|
| 514 | if {$lbls <= 0} { |
|---|
| 515 | set xcen $pos |
|---|
| 516 | set peaklist [lindex $refhkllist $peak] |
|---|
| 517 | set lbls 1 |
|---|
| 518 | } elseif {abs($xcen/$lbls-$pos) <= $expgui(pixelregion)} { |
|---|
| 519 | set xcen [expr {$xcen + $pos}] |
|---|
| 520 | lappend peaklist [lindex $refhkllist $peak] |
|---|
| 521 | incr lbls |
|---|
| 522 | } else { |
|---|
| 523 | puthkllbl $plot $peaklist $xcen $lbls |
|---|
| 524 | set xcen $pos |
|---|
| 525 | set peaklist [lindex $refhkllist $peak] |
|---|
| 526 | set lbls 1 |
|---|
| 527 | } |
|---|
| 528 | } |
|---|
| 529 | } |
|---|
| 530 | puthkllbl $plot $peaklist $xcen $lbls |
|---|
| 531 | } |
|---|
| 532 | |
|---|
| 533 | proc puthkllbl {plot peaklist xcen lbls} { |
|---|
| 534 | global blt_version tcl_platform tcl_version expgui |
|---|
| 535 | if {$peaklist == ""} return |
|---|
| 536 | set xcen [expr {$xcen / $lbls}] |
|---|
| 537 | # avoid bug in BLT 2.3 where Inf does not work for text markers |
|---|
| 538 | if {$blt_version == 2.3} { |
|---|
| 539 | set ycen [lindex [$plot yaxis limits] 1] |
|---|
| 540 | } else { |
|---|
| 541 | set ycen Inf |
|---|
| 542 | } |
|---|
| 543 | # older BLT versions can't rotate text in windows |
|---|
| 544 | if {$tcl_platform(platform) == "windows" && \ |
|---|
| 545 | ($blt_version <= 2.3 || $blt_version == 8.0)} { |
|---|
| 546 | regsub -all { } $peaklist "\n" peaklist |
|---|
| 547 | set mark [$plot marker create text -coords "$xcen $ycen" \ |
|---|
| 548 | -text $peaklist -anchor n -bg "" -name hkl$xcen] |
|---|
| 549 | } else { |
|---|
| 550 | set mark [$plot marker create text -coords "$xcen $ycen" \ |
|---|
| 551 | -rotate 90 -text $peaklist -anchor n -bg "" -name hkl$xcen] |
|---|
| 552 | } |
|---|
| 553 | if {$tcl_version >= 8.0} { |
|---|
| 554 | $plot marker config hkl$xcen -font lblfont |
|---|
| 555 | } |
|---|
| 556 | if {$expgui(fadetime) > 0} { |
|---|
| 557 | catch { |
|---|
| 558 | after [expr {$expgui(fadetime) * 1000 }] \ |
|---|
| 559 | "catch \{ $plot marker delete $mark \}" |
|---|
| 560 | } |
|---|
| 561 | } |
|---|
| 562 | } |
|---|
| 563 | |
|---|
| 564 | proc delallhkllbl {plot} { |
|---|
| 565 | catch { |
|---|
| 566 | eval $plot marker delete [$plot marker names hkl*] |
|---|
| 567 | } |
|---|
| 568 | } |
|---|
| 569 | |
|---|
| 570 | proc plotdata {} { |
|---|
| 571 | global expnam hst peakinfo xunits yunits cycle reflns modtime |
|---|
| 572 | global lasthst graph expgui box |
|---|
| 573 | |
|---|
| 574 | # is there a new histogram to load? |
|---|
| 575 | if {$hst != $lasthst} { |
|---|
| 576 | xvec set {} |
|---|
| 577 | xvec notify now |
|---|
| 578 | set cycle -1 |
|---|
| 579 | set modtime 0 |
|---|
| 580 | $box config -title "Please wait: loading histogram $hst" |
|---|
| 581 | update |
|---|
| 582 | return |
|---|
| 583 | } |
|---|
| 584 | $box config -title "$expnam cycle $cycle Hist $hst" |
|---|
| 585 | $box xaxis config -title $xunits |
|---|
| 586 | $box yaxis config -title $yunits |
|---|
| 587 | setlegend $box $graph(legend) |
|---|
| 588 | # reconfigure the data |
|---|
| 589 | catch {$box element configure 3 -symbol $peakinfo(obssym)} |
|---|
| 590 | catch {$box element configure 3 -color $graph(color_obs)} |
|---|
| 591 | catch {$box element configure 3 -pixels [expr 0.125 * $peakinfo(obssize)]i} |
|---|
| 592 | if $graph(chi2) { |
|---|
| 593 | $box element config 0 -dash 0 -line 3 |
|---|
| 594 | catch {$box element config 0 -color $graph(color_chi2)} |
|---|
| 595 | } else { |
|---|
| 596 | $box element config 0 -dash 4 -line 2 |
|---|
| 597 | catch {$box element config 0 -color $graph(color_OmCoS)} |
|---|
| 598 | } |
|---|
| 599 | catch {$box element config 1 -color $graph(color_bkg)} |
|---|
| 600 | catch {$box element config 2 -color $graph(color_calc)} |
|---|
| 601 | catch {$box element config 4 -color $graph(color_diff)} |
|---|
| 602 | global program |
|---|
| 603 | if {$program == "bkgedit"} { |
|---|
| 604 | catch {$box element config 12 -color $graph(color_input)} |
|---|
| 605 | catch {$box element config 12 |
|---|
| 606 | -pixels [expr 0.125 * $peakinfo(inpsize)]i} |
|---|
| 607 | catch {$box element config 12 -symbol $peakinfo(inpsym)} |
|---|
| 608 | catch {$box element config 11 -color $graph(color_fit)} |
|---|
| 609 | } |
|---|
| 610 | xvec notify now |
|---|
| 611 | obsvec notify now |
|---|
| 612 | calcvec notify now |
|---|
| 613 | bckvec notify now |
|---|
| 614 | diffvec notify now |
|---|
| 615 | wifdvec notify now |
|---|
| 616 | # now deal with peaks |
|---|
| 617 | for {set i 1} {$i < 10} {incr i} { |
|---|
| 618 | if {$expgui(autotick)} { |
|---|
| 619 | set div [expr {( $expgui(max) - $expgui(min) )/40.}] |
|---|
| 620 | set ymin [expr {$expgui(min) - ($i+1) * $div}] |
|---|
| 621 | set ymax [expr {$expgui(min) - $i * $div}] |
|---|
| 622 | } else { |
|---|
| 623 | set ymin $peakinfo(min$i) |
|---|
| 624 | set ymax $peakinfo(max$i) |
|---|
| 625 | } |
|---|
| 626 | set j 0 |
|---|
| 627 | if [set peakinfo(flag$i)] { |
|---|
| 628 | foreach X $reflns($i) { |
|---|
| 629 | incr j |
|---|
| 630 | catch { |
|---|
| 631 | $box marker create line -name peaks${i}_$j |
|---|
| 632 | } |
|---|
| 633 | $box marker config peaks${i}_$j -under 1 \ |
|---|
| 634 | -coords "$X $ymin $X $ymax" |
|---|
| 635 | catch { |
|---|
| 636 | $box marker config peaks${i}_$j \ |
|---|
| 637 | $graph(MarkerColorOpt) [list $peakinfo(color$i)] |
|---|
| 638 | if $peakinfo(dashes$i) { |
|---|
| 639 | $box marker config peaks${i}_$j -dashes "5 5" |
|---|
| 640 | } |
|---|
| 641 | } |
|---|
| 642 | } |
|---|
| 643 | catch {$box element create phase$i} |
|---|
| 644 | catch { |
|---|
| 645 | $box element config phase$i -color $peakinfo(color$i) \ |
|---|
| 646 | -label $graph(label$i) |
|---|
| 647 | } |
|---|
| 648 | } else { |
|---|
| 649 | eval $box marker delete [$box marker names peaks${i}_*] |
|---|
| 650 | eval $box element delete [$box element names phase$i] |
|---|
| 651 | } |
|---|
| 652 | } |
|---|
| 653 | # force an update of the plot as BLT may not |
|---|
| 654 | $box config -title [$box cget -title] |
|---|
| 655 | update |
|---|
| 656 | } |
|---|
| 657 | |
|---|
| 658 | proc setlegend {box legend} { |
|---|
| 659 | global blt_version |
|---|
| 660 | if {$blt_version >= 2.3 && $blt_version < 8.0} { |
|---|
| 661 | if $legend { |
|---|
| 662 | $box legend config -hide no |
|---|
| 663 | } else { |
|---|
| 664 | $box legend config -hide yes |
|---|
| 665 | } |
|---|
| 666 | } else { |
|---|
| 667 | if $legend { |
|---|
| 668 | $box legend config -mapped yes |
|---|
| 669 | } else { |
|---|
| 670 | $box legend config -mapped no |
|---|
| 671 | } |
|---|
| 672 | } |
|---|
| 673 | } |
|---|
| 674 | |
|---|
| 675 | proc minioptionsbox {num} { |
|---|
| 676 | global blt_version tcl_platform peakinfo expgui |
|---|
| 677 | set bx .opt$num |
|---|
| 678 | catch {destroy $bx} |
|---|
| 679 | toplevel $bx |
|---|
| 680 | wm iconname $bx "Phase $num options" |
|---|
| 681 | wm title $bx "Phase $num options" |
|---|
| 682 | |
|---|
| 683 | set i $num |
|---|
| 684 | pack [label $bx.0 -text "Phase $i reflns" ] -side top |
|---|
| 685 | pack [checkbutton $bx.1 -text "Show reflections" \ |
|---|
| 686 | -variable peakinfo(flag$i)] -side top |
|---|
| 687 | # remove option that does not work |
|---|
| 688 | if {$blt_version != 8.0 || $tcl_platform(platform) != "windows"} { |
|---|
| 689 | pack [checkbutton $bx.2 -text "Use dashed line" \ |
|---|
| 690 | -variable peakinfo(dashes$i)] -side top |
|---|
| 691 | } |
|---|
| 692 | if !$expgui(autotick) { |
|---|
| 693 | pack [frame $bx.p$i -bd 2 -relief groove] -side top |
|---|
| 694 | # pack [checkbutton $bx.p$i.0 -text "Show phase $i reflns" \ |
|---|
| 695 | # -variable peakinfo(flag$i)] -side left -anchor w |
|---|
| 696 | pack [label $bx.p$i.1 -text " Y min:"] -side left |
|---|
| 697 | pack [entry $bx.p$i.2 -textvariable peakinfo(min$i) -width 5] \ |
|---|
| 698 | -side left |
|---|
| 699 | pack [label $bx.p$i.3 -text " Y max:"] -side left |
|---|
| 700 | pack [entry $bx.p$i.4 -textvariable peakinfo(max$i) -width 5] \ |
|---|
| 701 | -side left |
|---|
| 702 | } |
|---|
| 703 | pack [frame $bx.c$i -bd 2 -relief groove] -side top |
|---|
| 704 | |
|---|
| 705 | pack [label $bx.c$i.5 -text " color:"] -side left |
|---|
| 706 | pack [entry $bx.c$i.6 -textvariable peakinfo(color$i) -width 12] \ |
|---|
| 707 | -side left |
|---|
| 708 | pack [button $bx.c$i.2 -bg $peakinfo(color$i) -state disabled] -side left |
|---|
| 709 | pack [button $bx.c$i.1 -text "Color\nmenu" \ |
|---|
| 710 | -command "setcolor $i"] -side left |
|---|
| 711 | |
|---|
| 712 | pack [frame $bx.l$i -bd 2 -relief groove] -side top |
|---|
| 713 | |
|---|
| 714 | pack [label $bx.l$i.1 -text " Phase label:"] -side left |
|---|
| 715 | |
|---|
| 716 | pack [entry $bx.l$i.2 -textvariable graph(label$i) -width 20] \ |
|---|
| 717 | -side left |
|---|
| 718 | |
|---|
| 719 | pack [frame $bx.b] -side top |
|---|
| 720 | pack [button $bx.b.4 -command "destroy $bx; plotdata" \ |
|---|
| 721 | -text Close ] -side right |
|---|
| 722 | } |
|---|
| 723 | |
|---|
| 724 | proc setcolor {num} { |
|---|
| 725 | global peakinfo |
|---|
| 726 | set color [tk_chooseColor -initialcolor $peakinfo(color$num) -title "Choose color"] |
|---|
| 727 | if {$color == ""} return |
|---|
| 728 | set peakinfo(color$num) $color |
|---|
| 729 | } |
|---|
| 730 | |
|---|
| 731 | proc setSymcolor {var lbl} { |
|---|
| 732 | global graph |
|---|
| 733 | set color [tk_chooseColor -initialcolor $graph(color_$var) \ |
|---|
| 734 | -title "Choose $lbl color"] |
|---|
| 735 | if {$color == ""} return |
|---|
| 736 | set graph(color_$var) $color |
|---|
| 737 | } |
|---|
| 738 | |
|---|
| 739 | proc makepostscriptout {} { |
|---|
| 740 | global graph box |
|---|
| 741 | if !$graph(printout) { |
|---|
| 742 | set out [open "| $graph(outcmd) >& liveplot.msg" w] |
|---|
| 743 | catch { |
|---|
| 744 | puts $out [$box postscript output -landscape 1 \ |
|---|
| 745 | -decorations no -height 7.i -width 9.5i] |
|---|
| 746 | close $out |
|---|
| 747 | } msg |
|---|
| 748 | catch { |
|---|
| 749 | set out [open liveplot.msg r] |
|---|
| 750 | if {$msg != ""} {append msg "\n"} |
|---|
| 751 | append msg [read $out] |
|---|
| 752 | close $out |
|---|
| 753 | catch {file delete liveplot.msg} |
|---|
| 754 | } |
|---|
| 755 | if {$msg != ""} { |
|---|
| 756 | tk_dialog .msg "file created" \ |
|---|
| 757 | "Postscript file processed with command \ |
|---|
| 758 | $graph(outcmd). Result: $msg" "" 0 OK |
|---|
| 759 | } else { |
|---|
| 760 | tk_dialog .msg "file created" \ |
|---|
| 761 | "Postscript file processed with command \ |
|---|
| 762 | $graph(outcmd)" "" 0 OK |
|---|
| 763 | } |
|---|
| 764 | } else { |
|---|
| 765 | $box postscript output $graph(outname) -landscape 1 \ |
|---|
| 766 | -decorations no -height 7.i -width 9.5i |
|---|
| 767 | tk_dialog .msg "file created" \ |
|---|
| 768 | "Postscript file $graph(outname) created" "" 0 OK |
|---|
| 769 | } |
|---|
| 770 | } |
|---|
| 771 | |
|---|
| 772 | proc setprintopt {page} { |
|---|
| 773 | global graph |
|---|
| 774 | if $graph(printout) { |
|---|
| 775 | $page.4.1 config -fg black |
|---|
| 776 | $page.4.2 config -fg black -state normal |
|---|
| 777 | $page.6.1 config -fg #888 |
|---|
| 778 | $page.6.2 config -fg #888 -state disabled |
|---|
| 779 | } else { |
|---|
| 780 | $page.4.1 config -fg #888 |
|---|
| 781 | $page.4.2 config -fg #888 -state disabled |
|---|
| 782 | $page.6.1 config -fg black |
|---|
| 783 | $page.6.2 config -fg black -state normal |
|---|
| 784 | } |
|---|
| 785 | } |
|---|
| 786 | |
|---|
| 787 | proc setpostscriptout {} { |
|---|
| 788 | global graph tcl_platform |
|---|
| 789 | set box .out |
|---|
| 790 | catch {destroy $box} |
|---|
| 791 | toplevel $box |
|---|
| 792 | focus $box |
|---|
| 793 | wm title $box "Set PS options" |
|---|
| 794 | pack [frame $box.4] -side top -anchor w -fill x |
|---|
| 795 | pack [checkbutton $box.4.a -text "Write PostScript files" \ |
|---|
| 796 | -variable graph(printout) -offvalue 0 -onvalue 1 \ |
|---|
| 797 | -command "setprintopt $box"] -side left -anchor w |
|---|
| 798 | pack [entry $box.4.2 -textvariable graph(outname)] -side right -anchor w |
|---|
| 799 | pack [label $box.4.1 -text "PostScript file name:"] -side right -anchor w |
|---|
| 800 | pack [frame $box.6] -side top -anchor w -fill x |
|---|
| 801 | pack [checkbutton $box.6.a -text "Print PostScript files" \ |
|---|
| 802 | -variable graph(printout) -offvalue 1 -onvalue 0 \ |
|---|
| 803 | -command "setprintopt $box" ] -side left -anchor w |
|---|
| 804 | pack [entry $box.6.2 -textvariable graph(outcmd)] -side right -anchor w |
|---|
| 805 | pack [label $box.6.1 -text "Command to print files:"] -side right -anchor w |
|---|
| 806 | |
|---|
| 807 | pack [button $box.a -text "Close" -command "destroy $box"] -side top |
|---|
| 808 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 809 | set graph(printout) 1 |
|---|
| 810 | $box.4.a config -state disabled |
|---|
| 811 | $box.6.a config -fg #888 -state disabled |
|---|
| 812 | } |
|---|
| 813 | setprintopt $box |
|---|
| 814 | } |
|---|
| 815 | |
|---|
| 816 | #------------------------------------------------------------------------- |
|---|
| 817 | # export current plot to Grace |
|---|
| 818 | #------------------------------------------------------------------------- |
|---|
| 819 | if {$tcl_platform(platform) == "unix"} { |
|---|
| 820 | set graph(GraceFile) /tmp/grace_out.agr |
|---|
| 821 | } else { |
|---|
| 822 | set graph(GraceFile) C:/graceout.agr |
|---|
| 823 | } |
|---|
| 824 | proc exportgrace {} { |
|---|
| 825 | global graph box |
|---|
| 826 | global tcl_platform graph |
|---|
| 827 | catch {toplevel .export} |
|---|
| 828 | raise .export |
|---|
| 829 | eval destroy [grid slaves .export] |
|---|
| 830 | set col 5 |
|---|
| 831 | grid [label .export.1a -text Title:] -column 1 -row 1 |
|---|
| 832 | set graph(title) [$box cget -title] |
|---|
| 833 | grid [entry .export.1b -width 60 -textvariable graph(title)] \ |
|---|
| 834 | -column 2 -row 1 -columnspan 4 |
|---|
| 835 | grid [label .export.2a -text Subtitle:] -column 1 -row 2 |
|---|
| 836 | grid [entry .export.2b -width 60 -textvariable graph(subtitle)] \ |
|---|
| 837 | -column 2 -row 2 -columnspan 4 |
|---|
| 838 | grid [label .export.3a -text "File name:"] -column 1 -row 3 |
|---|
| 839 | grid [entry .export.3b -width 60 -textvariable graph(GraceFile)] \ |
|---|
| 840 | -column 2 -row 3 -columnspan 4 |
|---|
| 841 | grid [button .export.help -text Help -bg yellow \ |
|---|
| 842 | -command "MakeWWWHelp liveplot.html grace"] \ |
|---|
| 843 | -column [incr col -1] -row 4 |
|---|
| 844 | grid [button .export.c -text "Close" \ |
|---|
| 845 | -command "set graph(export) 0; destroy .export"] \ |
|---|
| 846 | -column [incr col -1] -row 4 |
|---|
| 847 | if {$tcl_platform(platform) == "unix" && [auto_execok xmgrace] != ""} { |
|---|
| 848 | grid [button .export.d -text "Export & \nstart grace" \ |
|---|
| 849 | -command "set graph(export) 1; destroy .export"] \ |
|---|
| 850 | -column [incr col -1] -row 4 |
|---|
| 851 | } |
|---|
| 852 | grid [button .export.e -text "Export" \ |
|---|
| 853 | -command "set graph(export) 2; destroy .export"] \ |
|---|
| 854 | -column [incr col -1] -row 4 |
|---|
| 855 | tkwait window .export |
|---|
| 856 | if {$graph(export) == 0} return |
|---|
| 857 | if {[catch { |
|---|
| 858 | set fp [open $graph(GraceFile) w] |
|---|
| 859 | puts $fp [output_grace $box $graph(title) $graph(subtitle)] |
|---|
| 860 | close $fp |
|---|
| 861 | } errmsg]} { |
|---|
| 862 | MyMessageBox -parent . -title "Export Error" \ |
|---|
| 863 | -message "An error occured during the export: $errmsg" \ |
|---|
| 864 | -icon error -type Ignore -default ignore |
|---|
| 865 | return |
|---|
| 866 | } |
|---|
| 867 | |
|---|
| 868 | if {$graph(export) == 1} { |
|---|
| 869 | set err [catch {exec xmgrace $graph(GraceFile) &} errmsg] |
|---|
| 870 | if $err { |
|---|
| 871 | MyMessageBox -parent . -title "Grace Error" \ |
|---|
| 872 | -message "An error occured launching grace (xmgrace): $errmsg" \ |
|---|
| 873 | -icon error -type Ignore -default ignore |
|---|
| 874 | } |
|---|
| 875 | } else { |
|---|
| 876 | MyMessageBox -parent . -title "OK" \ |
|---|
| 877 | -message "File $graph(GraceFile) created" \ |
|---|
| 878 | -type OK -default ok |
|---|
| 879 | } |
|---|
| 880 | } |
|---|
| 881 | #------------------------------------------------------------------------- |
|---|
| 882 | # export current plot as .csv file |
|---|
| 883 | #------------------------------------------------------------------------- |
|---|
| 884 | proc makecsvfile {} { |
|---|
| 885 | global graph box expnam hst |
|---|
| 886 | global tcl_platform graph |
|---|
| 887 | set typelist { |
|---|
| 888 | {{Comma separated} {.csv} } |
|---|
| 889 | {{Text File} {.txt} } |
|---|
| 890 | } |
|---|
| 891 | set file [tk_getSaveFile -filetypes $typelist \ |
|---|
| 892 | -initialfile ${expnam}_$hst.csv] |
|---|
| 893 | if {$file == ""} return |
|---|
| 894 | foreach vec {xvec obsvec calcvec bckvec diffvec wifdvec} \ |
|---|
| 895 | var {X O C B D CC } { |
|---|
| 896 | set $var {} |
|---|
| 897 | catch {set $var [$vec range 0 end]} |
|---|
| 898 | } |
|---|
| 899 | set fp [open $file w] |
|---|
| 900 | # get x and y axis limits |
|---|
| 901 | foreach v {x y} { |
|---|
| 902 | foreach "${v}min ${v}max" [$graph(blt) ${v}axis limits] {} |
|---|
| 903 | puts $fp "\"$v axis range [set ${v}min] to [set ${v}max]\"" |
|---|
| 904 | global ${v}units |
|---|
| 905 | puts $fp "\"$v axis label [set ${v}units]\"" |
|---|
| 906 | } |
|---|
| 907 | puts $fp {"Columns are X I(obs) I(calc) I(bkg) Obs-Calc cum-chi**2 refpos ref-phase ref-hkl"} |
|---|
| 908 | global refhkllist refphaselist refpos |
|---|
| 909 | foreach x $X o $O c $C b $B d $D cc $CC \ |
|---|
| 910 | hkl $refhkllist rphase $refphaselist rp $refpos { |
|---|
| 911 | # replace commas with spaces |
|---|
| 912 | regsub -all "," $hkl " " hkl |
|---|
| 913 | puts $fp ", $x, $o, $c, $b, $d, $cc, $rp, $rphase, [list $hkl]," |
|---|
| 914 | } |
|---|
| 915 | close $fp |
|---|
| 916 | } |
|---|
| 917 | |
|---|
| 918 | proc setlblopts {} { |
|---|
| 919 | global expgui tcl_platform tcl_version |
|---|
| 920 | set box .out |
|---|
| 921 | catch {destroy $box} |
|---|
| 922 | toplevel $box |
|---|
| 923 | focus $box |
|---|
| 924 | wm title $box "Set hkl options" |
|---|
| 925 | pack [frame $box.c] -side top -anchor w |
|---|
| 926 | pack [label $box.c.l -text "HKL label\nerase time:"] -side left |
|---|
| 927 | pack [entry $box.c.e -textvariable expgui(fadetime) -width 8] \ |
|---|
| 928 | -side left |
|---|
| 929 | pack [label $box.c.l1 -text seconds] -side left |
|---|
| 930 | pack [frame $box.d] -side top -anchor w |
|---|
| 931 | pack [label $box.d.l -text "HKL label size:"] -side left |
|---|
| 932 | pack [entry $box.d.e -textvariable expgui(lblfontsize) -width 4] \ |
|---|
| 933 | -side left |
|---|
| 934 | pack [label $box.d.l1 -text pixels] -side left |
|---|
| 935 | # old versions if tcl/tk don't support the font command |
|---|
| 936 | if {$tcl_version < 8.0} { |
|---|
| 937 | $box.d.l config -fg #888 |
|---|
| 938 | $box.d.e config -fg #888 -state disabled |
|---|
| 939 | $box.d.l1 config -fg #888 |
|---|
| 940 | } |
|---|
| 941 | pack [frame $box.f] -side top -anchor w |
|---|
| 942 | pack [label $box.f.l -text "HKL search region:"] -side left |
|---|
| 943 | pack [entry $box.f.e -textvariable expgui(pixelregion) -width 3] \ |
|---|
| 944 | -side left |
|---|
| 945 | pack [label $box.f.l1 -text pixels] -side left |
|---|
| 946 | pack [frame $box.e] -side top -anchor w |
|---|
| 947 | pack [checkbutton $box.e.b -text "Separate window for HKL labels"\ |
|---|
| 948 | -variable expgui(hklbox)] -side left |
|---|
| 949 | pack [button $box.a -text "Close" -command "destroy $box"] -side top |
|---|
| 950 | } |
|---|
| 951 | |
|---|
| 952 | proc getsymopts {"sym obs"} { |
|---|
| 953 | global expgui peakinfo |
|---|
| 954 | set box .out |
|---|
| 955 | catch {destroy $box} |
|---|
| 956 | toplevel $box |
|---|
| 957 | focus $box |
|---|
| 958 | wm title .out "set $sym symbol" |
|---|
| 959 | pack [frame $box.d] -side left -anchor n |
|---|
| 960 | pack [label $box.d.t -text "Symbol type"] -side top |
|---|
| 961 | set expgui(sym) $peakinfo(${sym}sym) |
|---|
| 962 | set expgui(size) $peakinfo(${sym}size) |
|---|
| 963 | foreach symbol {square circle diamond triangle plus cross \ |
|---|
| 964 | splus scross} \ |
|---|
| 965 | symbol_name {square circle diamond triangle plus cross \ |
|---|
| 966 | thin-plus thin-cross} { |
|---|
| 967 | pack [radiobutton $box.d.$symbol \ |
|---|
| 968 | -text $symbol_name -variable expgui(sym) \ |
|---|
| 969 | -value $symbol] -side top -anchor w |
|---|
| 970 | } |
|---|
| 971 | pack [frame $box.e] -side left -anchor n -fill y |
|---|
| 972 | pack [label $box.e.l -text "Symbol Size"] -side top |
|---|
| 973 | pack [scale $box.e.s -variable expgui(size) \ |
|---|
| 974 | -from .1 -to 3 -resolution 0.05] -side top |
|---|
| 975 | pack [frame $box.a] -side bottom |
|---|
| 976 | pack [button $box.a.1 -text "Apply" -command "setsymopts $sym"] -side left |
|---|
| 977 | pack [button $box.a.2 -text "Close" -command "destroy $box"] -side left |
|---|
| 978 | } |
|---|
| 979 | proc setsymopts {sym} { |
|---|
| 980 | global peakinfo expgui |
|---|
| 981 | if {$peakinfo(${sym}sym) != $expgui(sym)} {set peakinfo(${sym}sym) $expgui(sym)} |
|---|
| 982 | if {$peakinfo(${sym}size) != $expgui(size)} {set peakinfo(${sym}size) $expgui(size)} |
|---|
| 983 | } |
|---|
| 984 | |
|---|
| 985 | # save some of the global options in ~/.gsas_config |
|---|
| 986 | proc SaveOptions {} { |
|---|
| 987 | global graph expgui peakinfo tcl_platform |
|---|
| 988 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 989 | set fp [open c:/gsas.config a] |
|---|
| 990 | } else { |
|---|
| 991 | set fp [open [file join ~ .gsas_config] a] |
|---|
| 992 | } |
|---|
| 993 | puts $fp "# LIVEPLOT saved options from [clock format [clock seconds]]" |
|---|
| 994 | foreach v {printout legend outname outcmd autoraise chi2 xunits yunits OmCoS} { |
|---|
| 995 | puts $fp "set graph($v) [list $graph($v)]" |
|---|
| 996 | } |
|---|
| 997 | foreach v {diff chi2 bkg calc obs input fit OmCoS} { |
|---|
| 998 | puts $fp "set graph(color_$v) [list $graph(color_$v)]" |
|---|
| 999 | } |
|---|
| 1000 | foreach v {font lblfontsize fadetime hklbox pixelregion autotick} { |
|---|
| 1001 | puts $fp "set expgui($v) [list $expgui($v)]" |
|---|
| 1002 | } |
|---|
| 1003 | foreach v {obssym obssize inpsym inpsize} { |
|---|
| 1004 | puts $fp "set peakinfo($v) [list $peakinfo($v)]" |
|---|
| 1005 | } |
|---|
| 1006 | close $fp |
|---|
| 1007 | } |
|---|
| 1008 | |
|---|
| 1009 | proc aboutliveplot {} { |
|---|
| 1010 | global Revision |
|---|
| 1011 | tk_dialog .warn About " |
|---|
| 1012 | GSAS\n\ |
|---|
| 1013 | R. B. Von Dreele, Argonne National Lab\n |
|---|
| 1014 | and A. C. Larson, Los Alamos (retired)\n\n\ |
|---|
| 1015 | LIVEPLOT\nB. H. Toby, Argonne National Lab\n\n\ |
|---|
| 1016 | $Revision\n\ |
|---|
| 1017 | " {} 0 OK |
|---|
| 1018 | } |
|---|
| 1019 | |
|---|
| 1020 | proc getcycle {} { |
|---|
| 1021 | global expnam |
|---|
| 1022 | set cycle -1 |
|---|
| 1023 | catch { |
|---|
| 1024 | set fp [open $expnam.EXP r] |
|---|
| 1025 | set text [read $fp] |
|---|
| 1026 | close $fp |
|---|
| 1027 | regexp {GNLS RUN.*Total cycles run *([0-9]*) } $text x cycle |
|---|
| 1028 | } |
|---|
| 1029 | return $cycle |
|---|
| 1030 | } |
|---|
| 1031 | |
|---|
| 1032 | proc updateifnew {} { |
|---|
| 1033 | global cycle modtime expnam env tcl_platform graph |
|---|
| 1034 | # has the .EXP file been changed? |
|---|
| 1035 | set newmodtime $modtime |
|---|
| 1036 | catch {set newmodtime [file mtime $expnam.EXP]} |
|---|
| 1037 | if {$newmodtime != $modtime} { |
|---|
| 1038 | # are we in windows and are "locked?" If not, OK to update |
|---|
| 1039 | if {$tcl_platform(platform) == "windows" && [file exists expgui.lck]} { |
|---|
| 1040 | .g config -title "(Experiment directory locked)" |
|---|
| 1041 | } else { |
|---|
| 1042 | set modtime [file mtime $expnam.EXP] |
|---|
| 1043 | set newcycle [getcycle] |
|---|
| 1044 | if {$newcycle != $cycle} { |
|---|
| 1045 | set cycle $newcycle |
|---|
| 1046 | readdata .g |
|---|
| 1047 | } |
|---|
| 1048 | if {$tcl_platform(platform) == "windows" && $graph(autoraise)} { |
|---|
| 1049 | # raise does not seem to be global in Windows, |
|---|
| 1050 | # but this works in Win-95 |
|---|
| 1051 | # nothing seems to work in Win-NT |
|---|
| 1052 | wm withdraw . |
|---|
| 1053 | wm deiconify . |
|---|
| 1054 | } elseif {$graph(autoraise)} { |
|---|
| 1055 | raise . |
|---|
| 1056 | } |
|---|
| 1057 | } |
|---|
| 1058 | } |
|---|
| 1059 | # check again in a second |
|---|
| 1060 | after 1000 updateifnew |
|---|
| 1061 | } |
|---|
| 1062 | |
|---|
| 1063 | proc plotdataupdate {array element action} { |
|---|
| 1064 | global box peakinfo reflns graph |
|---|
| 1065 | # parse the element |
|---|
| 1066 | regexp {([a-z]*)([0-9]*)} $element junk var num |
|---|
| 1067 | if {$var == "color"} { |
|---|
| 1068 | if {$peakinfo($element) == ""} return |
|---|
| 1069 | if [catch { |
|---|
| 1070 | .opt$num.c$num.2 config -bg $peakinfo($element) |
|---|
| 1071 | } ] return |
|---|
| 1072 | set i $num |
|---|
| 1073 | set j 0 |
|---|
| 1074 | if [set peakinfo(flag$i)] { |
|---|
| 1075 | catch { |
|---|
| 1076 | $box element config phase$i -color $peakinfo(color$i) |
|---|
| 1077 | } |
|---|
| 1078 | foreach X $reflns($i) { |
|---|
| 1079 | incr j |
|---|
| 1080 | catch { |
|---|
| 1081 | $box marker config peaks${i}_$j \ |
|---|
| 1082 | $graph(MarkerColorOpt) [list $peakinfo(color$i)] |
|---|
| 1083 | } |
|---|
| 1084 | } |
|---|
| 1085 | } |
|---|
| 1086 | return |
|---|
| 1087 | } |
|---|
| 1088 | waitmsg {Updating} |
|---|
| 1089 | plotdata |
|---|
| 1090 | donewaitmsg |
|---|
| 1091 | } |
|---|
| 1092 | proc ShowCumulativeChi2 {} { |
|---|
| 1093 | global graph box |
|---|
| 1094 | if $graph(chi2) { |
|---|
| 1095 | catch {$box y2axis config -min 0} |
|---|
| 1096 | $box y2axis config -title {Cumulative Chi Squared} |
|---|
| 1097 | eval $box y2axis config $graph(ElementShowOption) |
|---|
| 1098 | eval $box element config 0 $graph(ElementShowOption) -label "Chi2" |
|---|
| 1099 | #$box elem conf 0 -dash 0 -line 3 |
|---|
| 1100 | set cycle [getcycle] |
|---|
| 1101 | readdata .g |
|---|
| 1102 | } elseif $graph(OmCoS) { |
|---|
| 1103 | catch {$box y2axis config -min ""} |
|---|
| 1104 | $box y2axis config -title {(obs-calc)/sigma} |
|---|
| 1105 | eval $box y2axis config $graph(ElementShowOption) |
|---|
| 1106 | eval $box element config 0 $graph(ElementShowOption) -label "(O-C)/s" |
|---|
| 1107 | #$box elem conf 0 -dash 4 -line 2 |
|---|
| 1108 | set cycle [getcycle] |
|---|
| 1109 | readdata .g |
|---|
| 1110 | } else { |
|---|
| 1111 | eval $box element config 0 $graph(ElementHideOption) |
|---|
| 1112 | eval $box y2axis config $graph(ElementHideOption) |
|---|
| 1113 | $box element config 0 -label "" |
|---|
| 1114 | } |
|---|
| 1115 | } |
|---|
| 1116 | |
|---|
| 1117 | # evaluate the Chebyshev polynomial with coefficients A at point x |
|---|
| 1118 | # coordinates are rescaled from $xmin=-1 to $xmax=1 |
|---|
| 1119 | proc chebeval {A x xmin xmax} { |
|---|
| 1120 | set xs [expr {-1 + 2 * (1.*$x - $xmin) / (1.*$xmax - 1.*$xmin)}] |
|---|
| 1121 | set Tpp 0 |
|---|
| 1122 | set Tp 0 |
|---|
| 1123 | set total 0 |
|---|
| 1124 | foreach a $A { |
|---|
| 1125 | if {$Tpp == $Tp && $Tp == 0} { |
|---|
| 1126 | set T 1 |
|---|
| 1127 | } elseif {$Tpp == 0} { |
|---|
| 1128 | set T $xs |
|---|
| 1129 | } else { |
|---|
| 1130 | set T [expr {2. * $xs * $Tp - $Tpp}] |
|---|
| 1131 | } |
|---|
| 1132 | set total [expr {$total + $a * $T}] |
|---|
| 1133 | set Tpp $Tp |
|---|
| 1134 | set Tp $T |
|---|
| 1135 | } |
|---|
| 1136 | return $total |
|---|
| 1137 | } |
|---|
| 1138 | |
|---|
| 1139 | # change the binding of the mouse, based on the selected mode |
|---|
| 1140 | proc bkgEditMode {b} { |
|---|
| 1141 | global zoomcommand graph box |
|---|
| 1142 | # save the zoom command |
|---|
| 1143 | if [catch {set zoomcommand}] { |
|---|
| 1144 | set zoomcommand [bind $graph(bindtag) <1>] |
|---|
| 1145 | .bkg.f.fit1 config -state disabled |
|---|
| 1146 | .bkg.f.terms config -state disabled |
|---|
| 1147 | } |
|---|
| 1148 | if {$b == ""} { |
|---|
| 1149 | foreach c {1 2 3} { |
|---|
| 1150 | if {[.bkg.l.b$c cget -relief] == "sunken"} {set b $c} |
|---|
| 1151 | } |
|---|
| 1152 | } |
|---|
| 1153 | foreach c {1 2 3} { |
|---|
| 1154 | if {$c == $b} { |
|---|
| 1155 | .bkg.l.b$c config -relief sunken |
|---|
| 1156 | } else { |
|---|
| 1157 | .bkg.l.b$c config -relief raised |
|---|
| 1158 | } |
|---|
| 1159 | } |
|---|
| 1160 | # reset previous mode; if in the middle |
|---|
| 1161 | if {[string trim [bind $box <Motion>]] != ""} { |
|---|
| 1162 | blt::ResetZoom $box |
|---|
| 1163 | } |
|---|
| 1164 | if {$b == 2} { |
|---|
| 1165 | bind $graph(bindtag) <1> "bkgAddPoint %x %y" |
|---|
| 1166 | .g config -cursor arrow |
|---|
| 1167 | } elseif {$b == 3} { |
|---|
| 1168 | bind $graph(bindtag) <1> "bkgDelPoint %x %y" |
|---|
| 1169 | .g config -cursor circle |
|---|
| 1170 | } else { |
|---|
| 1171 | bind $graph(bindtag) <1> $zoomcommand |
|---|
| 1172 | .g config -cursor crosshair |
|---|
| 1173 | } |
|---|
| 1174 | } |
|---|
| 1175 | |
|---|
| 1176 | # plot the background points |
|---|
| 1177 | proc bkgPointPlot {} { |
|---|
| 1178 | global bkglist termmenu expgui expnam hst tmin tmax |
|---|
| 1179 | set l {} |
|---|
| 1180 | set fp [open $expnam.bkg$hst w] |
|---|
| 1181 | puts $fp "y p h e $hst b ! fixed background points for use in BKGEDIT" |
|---|
| 1182 | foreach p $bkglist { |
|---|
| 1183 | puts $fp "i\t$p\t0.0" |
|---|
| 1184 | append l " $p" |
|---|
| 1185 | } |
|---|
| 1186 | if {[llength $bkglist] > 0} { |
|---|
| 1187 | puts $fp "i\t[expr $tmin*0.99] [lindex [lindex $bkglist 0] 1]\t0.0" |
|---|
| 1188 | puts $fp "i\t[expr $tmax*1.01] [lindex [lindex $bkglist end] 1]\t0.0" |
|---|
| 1189 | } |
|---|
| 1190 | close $fp |
|---|
| 1191 | .g element config 12 -data $l |
|---|
| 1192 | if {[set l [llength $bkglist]] > 3} { |
|---|
| 1193 | .bkg.f.fit1 config -state normal |
|---|
| 1194 | .bkg.f.terms config -state normal |
|---|
| 1195 | $termmenu delete 0 end |
|---|
| 1196 | set imax {} |
|---|
| 1197 | set termmax [expr {$l/1.5}] |
|---|
| 1198 | if {$termmax > 36} {set termmax 36} |
|---|
| 1199 | for {set i 2} {$i <= $termmax} {incr i 2} { |
|---|
| 1200 | $termmenu insert end radiobutton -label $i \ |
|---|
| 1201 | -variable expgui(FitOrder) -command "BkgFillTermBoxes nosave" |
|---|
| 1202 | set imax $i |
|---|
| 1203 | } |
|---|
| 1204 | if {$imax < $expgui(FitOrder)} {set expgui(FitOrder) $imax} |
|---|
| 1205 | } else { |
|---|
| 1206 | .bkg.f.fit1 config -state disabled |
|---|
| 1207 | .bkg.f.terms config -state disabled |
|---|
| 1208 | set expgui(FitOrder) 2 |
|---|
| 1209 | } |
|---|
| 1210 | } |
|---|
| 1211 | |
|---|
| 1212 | # add a bkg point at screen coordinates x,y |
|---|
| 1213 | proc bkgAddPoint {x y} { |
|---|
| 1214 | global bkglist tmin tmax |
|---|
| 1215 | set xy [.g invtransform $x $y] |
|---|
| 1216 | set x [lindex $xy 0] |
|---|
| 1217 | if {$x < $tmin} {set x $tmin} |
|---|
| 1218 | if {$x > $tmax} {set x $tmax} |
|---|
| 1219 | lappend bkglist [list $x [lindex $xy 1]] |
|---|
| 1220 | set bkglist [lsort -real -index 0 $bkglist] |
|---|
| 1221 | bkgFillPoints |
|---|
| 1222 | bkgPointPlot |
|---|
| 1223 | } |
|---|
| 1224 | |
|---|
| 1225 | # delete the bkg point closest to screen coordinates x,y |
|---|
| 1226 | proc bkgDelPoint {x y} { |
|---|
| 1227 | global bkglist |
|---|
| 1228 | set closest {} |
|---|
| 1229 | set dist2 {} |
|---|
| 1230 | set i -1 |
|---|
| 1231 | foreach p $bkglist { |
|---|
| 1232 | incr i |
|---|
| 1233 | set sxy [eval .g transform $p] |
|---|
| 1234 | if {$closest == ""} { |
|---|
| 1235 | set closest $i |
|---|
| 1236 | set dist2 0 |
|---|
| 1237 | foreach v1 $sxy v2 "$x $y" { |
|---|
| 1238 | set dist2 [expr {$dist2 + ($v1 - $v2)*($v1 - $v2)}] |
|---|
| 1239 | } |
|---|
| 1240 | } else { |
|---|
| 1241 | set d2 0 |
|---|
| 1242 | foreach v1 $sxy v2 "$x $y" { |
|---|
| 1243 | set d2 [expr {$d2 + ($v1 - $v2)*($v1 - $v2)}] |
|---|
| 1244 | } |
|---|
| 1245 | if {$d2 < $dist2} { |
|---|
| 1246 | set closest $i |
|---|
| 1247 | set dist2 $d2 |
|---|
| 1248 | } |
|---|
| 1249 | } |
|---|
| 1250 | } |
|---|
| 1251 | set bkglist [lreplace $bkglist $closest $closest] |
|---|
| 1252 | bkgPointPlot |
|---|
| 1253 | bkgFillPoints |
|---|
| 1254 | } |
|---|
| 1255 | |
|---|
| 1256 | # initialize the background plot |
|---|
| 1257 | proc bkghstInit {} { |
|---|
| 1258 | global bkglist tmin tmax hst expnam termlist expgui |
|---|
| 1259 | set tmin [histinfo $hst tmin] |
|---|
| 1260 | set tmax [histinfo $hst tmax] |
|---|
| 1261 | if {[catch {expr $tmin}] || [catch {expr $tmax}]} { |
|---|
| 1262 | tk_dialog .err "MIN/MAX Error" "Error -- Unable read tmin or tmax (has POWPREF been run?" \ |
|---|
| 1263 | error 0 Quit |
|---|
| 1264 | destroy . |
|---|
| 1265 | } |
|---|
| 1266 | |
|---|
| 1267 | set bkglist {} |
|---|
| 1268 | if [file exists $expnam.bkg$hst] { |
|---|
| 1269 | catch { |
|---|
| 1270 | set fp [open $expnam.bkg$hst r] |
|---|
| 1271 | gets $fp line |
|---|
| 1272 | while {[gets $fp line]>=0} { |
|---|
| 1273 | set x [lindex $line 1] |
|---|
| 1274 | set y [lindex $line 2] |
|---|
| 1275 | if {$x >= $tmin && $x <= $tmax} { |
|---|
| 1276 | lappend bkglist [list $x $y] |
|---|
| 1277 | } |
|---|
| 1278 | } |
|---|
| 1279 | } |
|---|
| 1280 | close $fp |
|---|
| 1281 | } |
|---|
| 1282 | |
|---|
| 1283 | bkgEditMode 1 |
|---|
| 1284 | bkgPointPlot |
|---|
| 1285 | bkgFillPoints |
|---|
| 1286 | set termlist "" |
|---|
| 1287 | set expgui(FitOrder) 2 |
|---|
| 1288 | BkgFillTermBoxes nosave |
|---|
| 1289 | } |
|---|
| 1290 | |
|---|
| 1291 | proc bkgFit {button} { |
|---|
| 1292 | global bkglist termlist expgui |
|---|
| 1293 | # if there <3 points, a fit is not possible |
|---|
| 1294 | if {[llength $bkglist] < 3} { |
|---|
| 1295 | bell |
|---|
| 1296 | return |
|---|
| 1297 | } |
|---|
| 1298 | # keep the button down while working |
|---|
| 1299 | $button config -relief sunken |
|---|
| 1300 | update |
|---|
| 1301 | # make a list of X & Y values |
|---|
| 1302 | foreach p $bkglist { |
|---|
| 1303 | lappend S 1. |
|---|
| 1304 | foreach v $p var {X Y} { |
|---|
| 1305 | lappend $var $v |
|---|
| 1306 | } |
|---|
| 1307 | } |
|---|
| 1308 | |
|---|
| 1309 | # perform the Fit |
|---|
| 1310 | set termlist [FitBkgFunc $X $Y $expgui(FitOrder) $expgui(FitFunction) \ |
|---|
| 1311 | $expgui(RadiiList)] |
|---|
| 1312 | # set the bkg terms in the edit boxes & update the plot |
|---|
| 1313 | BkgFillTermBoxes |
|---|
| 1314 | $button config -relief raised |
|---|
| 1315 | } |
|---|
| 1316 | |
|---|
| 1317 | # put the Background coefficients into edit widgets |
|---|
| 1318 | proc BkgFillTermBoxes {"save {}"} { |
|---|
| 1319 | global termlist expgui |
|---|
| 1320 | global bkgeditbox |
|---|
| 1321 | catch {destroy .bkg.canvas.fr} |
|---|
| 1322 | set top [frame .bkg.canvas.fr] |
|---|
| 1323 | .bkg.canvas create window 0 0 -anchor nw -window $top |
|---|
| 1324 | # delete trace on bkgeditbox |
|---|
| 1325 | foreach v [ trace vinfo bkgeditbox] { |
|---|
| 1326 | eval trace vdelete bkgeditbox $v |
|---|
| 1327 | } |
|---|
| 1328 | |
|---|
| 1329 | .bkg.cw config -state normal |
|---|
| 1330 | set k 0 |
|---|
| 1331 | # if {$expgui(FitFunction) == 3} { |
|---|
| 1332 | # # o is number of refinable terms |
|---|
| 1333 | # set o [expr {2 + ($expgui(FitOrder) - 2)/2}] |
|---|
| 1334 | # grid [label $top.lbl -text terms] -column $k -row 1 |
|---|
| 1335 | # if {$expgui(FitOrder) >= 4} { |
|---|
| 1336 | # grid [label $top.rlbl -text radii] -column $k -row 2 |
|---|
| 1337 | # } |
|---|
| 1338 | # incr k |
|---|
| 1339 | # set width 7 |
|---|
| 1340 | # } else { |
|---|
| 1341 | set o $expgui(FitOrder) |
|---|
| 1342 | set width 10 |
|---|
| 1343 | # } |
|---|
| 1344 | for {set i 0} {$i < $o} {incr i} { |
|---|
| 1345 | if {$i >= [llength $termlist]} {lappend termlist 0.} |
|---|
| 1346 | set bkgeditbox($i) [lindex $termlist $i] |
|---|
| 1347 | grid [frame $top.$i -relief groove -bd 3] -column $k -row 1 |
|---|
| 1348 | grid [label $top.$i.l -text "[expr 1+$i]"] -column 1 -row 1 |
|---|
| 1349 | grid [entry $top.$i.e -textvariable bkgeditbox($i) -width $width] \ |
|---|
| 1350 | -column 2 -row 1 |
|---|
| 1351 | # if {$expgui(FitFunction) == 3 && $i > 1} { |
|---|
| 1352 | # set j [expr $i-2] |
|---|
| 1353 | # if {$j >= [llength $expgui(RadiiList)]} {lappend expgui(RadiiList) 0.} |
|---|
| 1354 | # set bkgeditbox(r$j) [lindex $expgui(RadiiList) $j] |
|---|
| 1355 | # if {$bkgeditbox(r$j) == 0} { |
|---|
| 1356 | # set bkgeditbox(r$j) ?? |
|---|
| 1357 | # } |
|---|
| 1358 | # grid [frame $top.r$j -relief groove -bd 3] \ |
|---|
| 1359 | # -column [expr $k-2] -row 2 |
|---|
| 1360 | # grid [label $top.r$j.l -text "[expr -1+$i]"] -column 1 -row 1 |
|---|
| 1361 | # grid [entry $top.r$j.e -textvariable bkgeditbox(r$j) -width $width] \ |
|---|
| 1362 | # -column 2 -row 1 |
|---|
| 1363 | # } |
|---|
| 1364 | incr k |
|---|
| 1365 | } |
|---|
| 1366 | trace variable bkgeditbox w "BkgRecalcPlot $top" |
|---|
| 1367 | BkgRecalcPlot $top x x x |
|---|
| 1368 | update idletasks |
|---|
| 1369 | set sizes [grid bbox $top] |
|---|
| 1370 | .bkg.canvas config -scrollregion $sizes -height [lindex $sizes 3] |
|---|
| 1371 | # inhibit the save button, if requested |
|---|
| 1372 | if {$save == "nosave"} { |
|---|
| 1373 | .bkg.cw config -state disabled |
|---|
| 1374 | .g element configure 11 -xdata {} -ydata {} |
|---|
| 1375 | update |
|---|
| 1376 | } |
|---|
| 1377 | } |
|---|
| 1378 | |
|---|
| 1379 | # respond to edits made to background terms |
|---|
| 1380 | proc BkgRecalcPlot {top var i mode} { |
|---|
| 1381 | global bkgeditbox termlist expgui |
|---|
| 1382 | |
|---|
| 1383 | set good 1 |
|---|
| 1384 | |
|---|
| 1385 | set o $expgui(FitOrder) |
|---|
| 1386 | |
|---|
| 1387 | set termlist {} |
|---|
| 1388 | for {set j 0} {$j < $o} {incr j} { |
|---|
| 1389 | lappend termlist $bkgeditbox($j) |
|---|
| 1390 | if {[catch {expr $bkgeditbox($j)}]} { |
|---|
| 1391 | $top.$j.e config -fg red |
|---|
| 1392 | set good 0 |
|---|
| 1393 | } else { |
|---|
| 1394 | $top.$j.e config -fg black |
|---|
| 1395 | } |
|---|
| 1396 | } |
|---|
| 1397 | |
|---|
| 1398 | # disable fit for invalid values |
|---|
| 1399 | if {$good} { |
|---|
| 1400 | .bkg.cw config -state normal |
|---|
| 1401 | .bkg.f.fit1 config -state normal |
|---|
| 1402 | # plot it |
|---|
| 1403 | set calcb [BkgEval $termlist $expgui(FitFunction) \ |
|---|
| 1404 | [xvec range 0 end] $expgui(RadiiList)] |
|---|
| 1405 | .g element configure 11 -xdata xvec -ydata $calcb |
|---|
| 1406 | update |
|---|
| 1407 | } else { |
|---|
| 1408 | .bkg.cw config -state disabled |
|---|
| 1409 | .bkg.f.fit1 config -state disabled |
|---|
| 1410 | .g element configure 11 -xdata {} -ydata {} |
|---|
| 1411 | update |
|---|
| 1412 | } |
|---|
| 1413 | } |
|---|
| 1414 | |
|---|
| 1415 | # put the bkg points into edit widgets |
|---|
| 1416 | proc bkgFillPoints {} { |
|---|
| 1417 | global bkglist tmin tmax bkgedit |
|---|
| 1418 | # delete trace on bkgedit |
|---|
| 1419 | foreach v [ trace vinfo bkgedit] { |
|---|
| 1420 | eval trace vdelete bkgedit $v |
|---|
| 1421 | } |
|---|
| 1422 | catch {destroy .bkg.bc.fr} |
|---|
| 1423 | set top [frame .bkg.bc.fr] |
|---|
| 1424 | .bkg.bc create window 0 0 -anchor nw -window $top |
|---|
| 1425 | if {[llength $bkglist] == 0} { |
|---|
| 1426 | grid [label $top.0 -text "(no points defined)"] -column 1 -row 1 |
|---|
| 1427 | } else { |
|---|
| 1428 | set i -1 |
|---|
| 1429 | foreach p $bkglist { |
|---|
| 1430 | incr i |
|---|
| 1431 | grid [frame $top.$i -relief groove -bd 3] -column $i -row 1 |
|---|
| 1432 | grid [label $top.$i.l -text "[expr 1+$i]"] -column 1 -rowspan 2 -row 1 |
|---|
| 1433 | grid [entry $top.$i.ex -textvariable bkgedit(x$i) -width 13] \ |
|---|
| 1434 | -column 2 -row 1 |
|---|
| 1435 | grid [entry $top.$i.ey -textvariable bkgedit(y$i) -width 13] \ |
|---|
| 1436 | -column 2 -row 2 |
|---|
| 1437 | foreach val $p var {x y} { |
|---|
| 1438 | set bkgedit(${var}$i) $val |
|---|
| 1439 | } |
|---|
| 1440 | } |
|---|
| 1441 | trace variable bkgedit w "BkgRecalcBkg $top" |
|---|
| 1442 | } |
|---|
| 1443 | update idletasks |
|---|
| 1444 | set sizes [grid bbox $top] |
|---|
| 1445 | .bkg.bc config -scrollregion $sizes -height [lindex $sizes 3] |
|---|
| 1446 | } |
|---|
| 1447 | |
|---|
| 1448 | # respond to edits made to bkg points |
|---|
| 1449 | proc BkgRecalcBkg {top var i mode} { |
|---|
| 1450 | global bkgedit bkglist tmin tmax |
|---|
| 1451 | regexp {(.)([0-9]*)} $i junk var num |
|---|
| 1452 | if [catch {expr {$bkgedit($i)}}] { |
|---|
| 1453 | $top.$num.e$var config -fg red |
|---|
| 1454 | } else { |
|---|
| 1455 | $top.$num.e$var config -fg black |
|---|
| 1456 | set p [lindex $bkglist $num] |
|---|
| 1457 | if {$var == "x"} { |
|---|
| 1458 | set x $bkgedit($i) |
|---|
| 1459 | if {$x < $tmin} {set x $tmin} |
|---|
| 1460 | if {$x > $tmax} {set x $tmax} |
|---|
| 1461 | set bkglist [lreplace $bkglist $num $num \ |
|---|
| 1462 | [list $x [lindex $p 1]]] |
|---|
| 1463 | } else { |
|---|
| 1464 | set bkglist [lreplace $bkglist $num $num \ |
|---|
| 1465 | [list [lindex $p 0] $bkgedit($i)]] |
|---|
| 1466 | } |
|---|
| 1467 | } |
|---|
| 1468 | bkgPointPlot |
|---|
| 1469 | } |
|---|
| 1470 | |
|---|
| 1471 | # convert x values to Q |
|---|
| 1472 | proc bkgtoQ {xlist hst} { |
|---|
| 1473 | global expmap |
|---|
| 1474 | if {[string range $expmap(htype_$hst) 2 2] == "T"} { |
|---|
| 1475 | return [bkgtof2Q $xlist $hst] |
|---|
| 1476 | } elseif {[string range $expmap(htype_$hst) 2 2] == "C"} { |
|---|
| 1477 | return [tttoQ $xlist $hst] |
|---|
| 1478 | } elseif {[string range $expmap(htype_$hst) 2 2] == "E"} { |
|---|
| 1479 | return [engtoQ $xlist $hst] |
|---|
| 1480 | } else { |
|---|
| 1481 | return {} |
|---|
| 1482 | } |
|---|
| 1483 | } |
|---|
| 1484 | # convert tof to Q (as done in BKG routines -- no zero or difa) |
|---|
| 1485 | proc bkgtof2Q {toflist hst} { |
|---|
| 1486 | set difc [expr {[histinfo $hst difc]/1000.}] |
|---|
| 1487 | set 2pi [expr {4.*acos(0.)}] |
|---|
| 1488 | set ans {} |
|---|
| 1489 | foreach tof $toflist { |
|---|
| 1490 | if {$tof == 0.} { |
|---|
| 1491 | lappend ans 99999. |
|---|
| 1492 | } elseif {$tof == 1000.} { |
|---|
| 1493 | lappend ans 0. |
|---|
| 1494 | } else { |
|---|
| 1495 | lappend ans [expr {$2pi * $difc / $tof}] |
|---|
| 1496 | } |
|---|
| 1497 | } |
|---|
| 1498 | return $ans |
|---|
| 1499 | } |
|---|
| 1500 | |
|---|
| 1501 | # convert two-theta to Q |
|---|
| 1502 | proc tttoQ {twotheta hst} { |
|---|
| 1503 | set lamo2 [expr {0.5 * [histinfo $hst lam1]}] |
|---|
| 1504 | set zero [expr [histinfo $hst zero]/100.] |
|---|
| 1505 | set ans {} |
|---|
| 1506 | set cnv [expr {acos(0.)/180.}] |
|---|
| 1507 | set 2pi [expr {4.*acos(0.)}] |
|---|
| 1508 | foreach tt $twotheta { |
|---|
| 1509 | if {$tt == 0.} { |
|---|
| 1510 | lappend ans 0. |
|---|
| 1511 | } elseif {$tt == 1000.} { |
|---|
| 1512 | lappend ans 1000. |
|---|
| 1513 | } else { |
|---|
| 1514 | lappend ans [expr {$2pi * sin($cnv*($tt-$zero)) / $lamo2}] |
|---|
| 1515 | } |
|---|
| 1516 | } |
|---|
| 1517 | return $ans |
|---|
| 1518 | } |
|---|
| 1519 | # convert energy (edx-ray) to Q |
|---|
| 1520 | # (note that this ignores the zero correction) |
|---|
| 1521 | proc engtoQ {eng hst} { |
|---|
| 1522 | set lam [histinfo $hst lam1] |
|---|
| 1523 | set zero [histinfo $hst zero] |
|---|
| 1524 | set ans {} |
|---|
| 1525 | set v [expr {12.398/(2.0*[sind[expr ($lam/2.0)]])}] |
|---|
| 1526 | set 2pi [expr {4.*acos(0.)}] |
|---|
| 1527 | foreach e $eng { |
|---|
| 1528 | if {$e == 0.} { |
|---|
| 1529 | lappend ans 0. |
|---|
| 1530 | } elseif {$e == 1000.} { |
|---|
| 1531 | lappend ans 1000. |
|---|
| 1532 | } else { |
|---|
| 1533 | lappend ans [expr {$2pi * $e / $v}] |
|---|
| 1534 | } |
|---|
| 1535 | } |
|---|
| 1536 | return $ans |
|---|
| 1537 | } |
|---|
| 1538 | |
|---|
| 1539 | proc BkgEval {terms num tlist "rlist {}"} { |
|---|
| 1540 | global expmap hst |
|---|
| 1541 | if {$num == 1} { |
|---|
| 1542 | global tmin tmax |
|---|
| 1543 | foreach x $tlist { |
|---|
| 1544 | lappend blist [chebeval $terms $x $tmin $tmax] |
|---|
| 1545 | } |
|---|
| 1546 | return $blist |
|---|
| 1547 | } elseif {$num == 2} { |
|---|
| 1548 | set ts 1 |
|---|
| 1549 | if {[string range $expmap(htype_$hst) 2 2] == "T"} { |
|---|
| 1550 | catch { |
|---|
| 1551 | set line [histinfo $hst ITYP] |
|---|
| 1552 | set ts [expr 180./ [lindex $line 2]] |
|---|
| 1553 | } |
|---|
| 1554 | } |
|---|
| 1555 | foreach tof $tlist { |
|---|
| 1556 | set tofm [expr {$tof * $ts}] |
|---|
| 1557 | set bkg 0 |
|---|
| 1558 | set i -1 |
|---|
| 1559 | foreach t $terms { |
|---|
| 1560 | incr i |
|---|
| 1561 | set bkg [expr {$bkg + $t * cos($i * $tofm * 3.14159/180.)}] |
|---|
| 1562 | } |
|---|
| 1563 | lappend blist $bkg |
|---|
| 1564 | } |
|---|
| 1565 | return $blist |
|---|
| 1566 | } elseif {$num == 4} { |
|---|
| 1567 | set Qlist [bkgtoQ $tlist $hst] |
|---|
| 1568 | foreach Q $Qlist { |
|---|
| 1569 | set i -1 |
|---|
| 1570 | set QT 1 |
|---|
| 1571 | foreach t $terms { |
|---|
| 1572 | incr i |
|---|
| 1573 | if {$i == 0} { |
|---|
| 1574 | set bkg $t |
|---|
| 1575 | } else { |
|---|
| 1576 | set QT [expr {$QT * $Q * $Q / $i}] |
|---|
| 1577 | set bkg [expr {$bkg + $t * $QT}] |
|---|
| 1578 | } |
|---|
| 1579 | } |
|---|
| 1580 | lappend blist $bkg |
|---|
| 1581 | } |
|---|
| 1582 | return $blist |
|---|
| 1583 | } elseif {$num == 5} { |
|---|
| 1584 | set Qlist [bkgtoQ $tlist $hst] |
|---|
| 1585 | foreach Q $Qlist { |
|---|
| 1586 | set i -1 |
|---|
| 1587 | set QT 1 |
|---|
| 1588 | foreach t $terms { |
|---|
| 1589 | incr i |
|---|
| 1590 | if {$i == 0} { |
|---|
| 1591 | set bkg $t |
|---|
| 1592 | } else { |
|---|
| 1593 | set QT [expr {$QT * $i /($Q * $Q)}] |
|---|
| 1594 | set bkg [expr {$bkg + $t * $QT}] |
|---|
| 1595 | } |
|---|
| 1596 | } |
|---|
| 1597 | lappend blist $bkg |
|---|
| 1598 | } |
|---|
| 1599 | return $blist |
|---|
| 1600 | } elseif {$num == 6} { |
|---|
| 1601 | set Qlist [bkgtoQ $tlist $hst] |
|---|
| 1602 | foreach Q $Qlist { |
|---|
| 1603 | set i 0 |
|---|
| 1604 | set QT 1 |
|---|
| 1605 | foreach t $terms { |
|---|
| 1606 | incr i |
|---|
| 1607 | if {$i == 1} { |
|---|
| 1608 | set bkg $t |
|---|
| 1609 | } elseif {$i % 2} { |
|---|
| 1610 | # odd |
|---|
| 1611 | set QT1 [expr {1./$QT}] |
|---|
| 1612 | set bkg [expr {$bkg + $t * $QT1}] |
|---|
| 1613 | } else { |
|---|
| 1614 | # even |
|---|
| 1615 | set QT [expr {2*$QT*$Q*$Q/$i}] |
|---|
| 1616 | set QT1 $QT |
|---|
| 1617 | set bkg [expr {$bkg + $t * $QT1}] |
|---|
| 1618 | } |
|---|
| 1619 | } |
|---|
| 1620 | lappend blist $bkg |
|---|
| 1621 | } |
|---|
| 1622 | return $blist |
|---|
| 1623 | } |
|---|
| 1624 | } |
|---|
| 1625 | |
|---|
| 1626 | proc backderivcal {nterms num tof "rlist {}"} { |
|---|
| 1627 | global expmap hst |
|---|
| 1628 | if {$num == 1} { |
|---|
| 1629 | global tmin tmax |
|---|
| 1630 | # rescale x |
|---|
| 1631 | set xs [expr {-1 + 2 * (1.*$tof - $tmin) / (1.*$tmax - 1.*$tmin)}] |
|---|
| 1632 | # compute the Chebyschev term Tn(xs) |
|---|
| 1633 | set deriv {} |
|---|
| 1634 | set Tpp 0 |
|---|
| 1635 | set Tp 0 |
|---|
| 1636 | for {set i 0} {$i < $nterms} {incr i} { |
|---|
| 1637 | if {$Tpp == $Tp && $Tp == 0} { |
|---|
| 1638 | set T 1 |
|---|
| 1639 | } elseif {$Tpp == 0} { |
|---|
| 1640 | set T $xs |
|---|
| 1641 | } else { |
|---|
| 1642 | set T [expr {2. * $xs * $Tp - $Tpp}] |
|---|
| 1643 | } |
|---|
| 1644 | lappend deriv $T |
|---|
| 1645 | set Tpp $Tp |
|---|
| 1646 | set Tp $T |
|---|
| 1647 | } |
|---|
| 1648 | return $deriv |
|---|
| 1649 | } elseif {$num == 2} { |
|---|
| 1650 | set ts 1 |
|---|
| 1651 | if {[string range $expmap(htype_$hst) 2 2] == "T"} { |
|---|
| 1652 | catch { |
|---|
| 1653 | set line [histinfo $hst ITYP] |
|---|
| 1654 | set ts [expr 180./ [lindex $line 2]] |
|---|
| 1655 | } |
|---|
| 1656 | set tofm [expr {$tof * $ts}] |
|---|
| 1657 | } else { |
|---|
| 1658 | set tofm $tof |
|---|
| 1659 | } |
|---|
| 1660 | set deriv {} |
|---|
| 1661 | for {set i 0} {$i < $nterms} {incr i} { |
|---|
| 1662 | lappend deriv [expr {cos($i * $tofm * 3.14159/180.)}] |
|---|
| 1663 | } |
|---|
| 1664 | return $deriv |
|---|
| 1665 | } elseif {$num == 3} { |
|---|
| 1666 | set Q [bkgtoQ $tof $hst] |
|---|
| 1667 | set j -1 |
|---|
| 1668 | #set n [expr {2 + ($nterms - 2)/2}] |
|---|
| 1669 | for {set i 1} {$i <= $nterms} {incr i} { |
|---|
| 1670 | if {$i == 1} { |
|---|
| 1671 | set deriv 1 |
|---|
| 1672 | } elseif {$i == 2} { |
|---|
| 1673 | lappend deriv $tof |
|---|
| 1674 | } else { |
|---|
| 1675 | incr j |
|---|
| 1676 | set r [lindex $rlist $j] |
|---|
| 1677 | set QR [expr {$Q * $r}] |
|---|
| 1678 | lappend deriv [expr {sin($QR)/$QR}] |
|---|
| 1679 | } |
|---|
| 1680 | } |
|---|
| 1681 | return $deriv |
|---|
| 1682 | } elseif {$num == 4} { |
|---|
| 1683 | set Q [bkgtoQ $tof $hst] |
|---|
| 1684 | set QT 1 |
|---|
| 1685 | for {set i 0} {$i < $nterms} {incr i} { |
|---|
| 1686 | if {$i == 0} { |
|---|
| 1687 | set deriv 1 |
|---|
| 1688 | } else { |
|---|
| 1689 | lappend deriv [set QT [expr {$QT * $Q * $Q / $i}]] |
|---|
| 1690 | } |
|---|
| 1691 | } |
|---|
| 1692 | return $deriv |
|---|
| 1693 | } elseif {$num == 5} { |
|---|
| 1694 | set Q [bkgtoQ $tof $hst] |
|---|
| 1695 | set QT 1 |
|---|
| 1696 | for {set i 0} {$i < $nterms} {incr i} { |
|---|
| 1697 | if {$i == 0} { |
|---|
| 1698 | set deriv 1 |
|---|
| 1699 | } else { |
|---|
| 1700 | lappend deriv [set QT [expr {$QT * $i /($Q * $Q)}]] |
|---|
| 1701 | } |
|---|
| 1702 | } |
|---|
| 1703 | return $deriv |
|---|
| 1704 | } elseif {$num == 6} { |
|---|
| 1705 | set Q [bkgtoQ $tof $hst] |
|---|
| 1706 | set QT 1 |
|---|
| 1707 | for {set i 1} {$i <= $nterms} {incr i} { |
|---|
| 1708 | if {$i == 1} { |
|---|
| 1709 | set deriv 1 |
|---|
| 1710 | } elseif {$i % 2} { |
|---|
| 1711 | # odd |
|---|
| 1712 | lappend deriv [set QT1 [expr {1./$QT}]] |
|---|
| 1713 | } else { |
|---|
| 1714 | # even |
|---|
| 1715 | set QT [expr {2*$QT*$Q*$Q/$i}] |
|---|
| 1716 | lappend deriv [set QT1 $QT] |
|---|
| 1717 | } |
|---|
| 1718 | } |
|---|
| 1719 | return $deriv |
|---|
| 1720 | } |
|---|
| 1721 | } |
|---|
| 1722 | |
|---|
| 1723 | # evaluate the best-fit background terms to fit GSAS background functions 1-6 |
|---|
| 1724 | # to a set of X and Y values. |
|---|
| 1725 | # num is the function number, |
|---|
| 1726 | # order is the # of terms |
|---|
| 1727 | # rlist is used only for function type 3; there must be (order-2)/2 values |
|---|
| 1728 | proc FitBkgFunc {X Y order num "rlist {}"} { |
|---|
| 1729 | if {$num == 3} { |
|---|
| 1730 | set o [expr {2 + ($order - 2)/2}] |
|---|
| 1731 | } else { |
|---|
| 1732 | set o $order |
|---|
| 1733 | } |
|---|
| 1734 | # zero the matrix and vector |
|---|
| 1735 | for {set j 0} {$j < $o} {incr j} { |
|---|
| 1736 | set sum($j) 0. |
|---|
| 1737 | for {set i 0} {$i <= $j} {incr i} { |
|---|
| 1738 | set sum(${i}_$j) 0. |
|---|
| 1739 | } |
|---|
| 1740 | } |
|---|
| 1741 | #global octave |
|---|
| 1742 | #set octave {} |
|---|
| 1743 | #append octave {des = [} |
|---|
| 1744 | foreach y $Y x $X { |
|---|
| 1745 | # compute derivatives at point x |
|---|
| 1746 | set derivlist [backderivcal $o $num $x $rlist] |
|---|
| 1747 | #append octave " $derivlist ;\n" |
|---|
| 1748 | # compute matrix elements |
|---|
| 1749 | for {set j 0} {$j < $o} {incr j} { |
|---|
| 1750 | set Tj [lindex $derivlist $j] |
|---|
| 1751 | # weighted |
|---|
| 1752 | # set sum($j) [expr {$sum($j) + $y * $Tj / ($sigma*$sigma)}] |
|---|
| 1753 | set sum($j) [expr {$sum($j) + $y * $Tj}] |
|---|
| 1754 | for {set i 0} {$i <= $j} {incr i} { |
|---|
| 1755 | set Ti [lindex $derivlist $i] |
|---|
| 1756 | # weighted |
|---|
| 1757 | # set sum(${i}_$j) [expr {$sum(${i}_$j) + $Ti * $Tj / ($sigma * $sigma)}] |
|---|
| 1758 | set sum(${i}_$j) [expr {$sum(${i}_$j) + $Ti * $Tj}] |
|---|
| 1759 | } |
|---|
| 1760 | } |
|---|
| 1761 | } |
|---|
| 1762 | # populate the matrix & vector in La format |
|---|
| 1763 | lappend V 2 $o 0 |
|---|
| 1764 | lappend A 2 $o $o |
|---|
| 1765 | for {set i 0} {$i < $o} {incr i} { |
|---|
| 1766 | lappend V $sum($i) |
|---|
| 1767 | for {set j 0} {$j < $o} {incr j} { |
|---|
| 1768 | if {$j < $i} { |
|---|
| 1769 | lappend A $sum(${j}_$i) |
|---|
| 1770 | } else { |
|---|
| 1771 | lappend A $sum(${i}_$j) |
|---|
| 1772 | } |
|---|
| 1773 | } |
|---|
| 1774 | } |
|---|
| 1775 | set termlist {} |
|---|
| 1776 | if {[catch { |
|---|
| 1777 | set termlist [lrange [La::msolve $A $V] 3 end] |
|---|
| 1778 | }]} { |
|---|
| 1779 | tk_dialog .singlar "Singular Matrix" \ |
|---|
| 1780 | "Unable to fit function: singular matrix. Too many terms or something else is wrong." ""\ |
|---|
| 1781 | 0 OK |
|---|
| 1782 | } |
|---|
| 1783 | return $termlist |
|---|
| 1784 | } |
|---|
| 1785 | |
|---|
| 1786 | # save the Chebyshev terms in the .EXP file |
|---|
| 1787 | proc bkgSave {} { |
|---|
| 1788 | # results not saved in the Macro file |
|---|
| 1789 | global hst termlist expgui Revision expmap expnam |
|---|
| 1790 | histinfo $hst backtype set $expgui(FitFunction) |
|---|
| 1791 | # stick the r values into the list |
|---|
| 1792 | # if {$expgui(FitFunction) == 3} { |
|---|
| 1793 | # set t [lrange $termlist 0 1] |
|---|
| 1794 | # foreach a [lrange $termlist 2 end] b $expgui(RadiiList) {lappend t $a $b} |
|---|
| 1795 | # } else { |
|---|
| 1796 | set t $termlist |
|---|
| 1797 | # } |
|---|
| 1798 | histinfo $hst backterms set [llength $t] |
|---|
| 1799 | set num 0 |
|---|
| 1800 | foreach v $t { |
|---|
| 1801 | set var "bterm[incr num]" |
|---|
| 1802 | histinfo $hst $var set $v |
|---|
| 1803 | } |
|---|
| 1804 | histinfo $hst bref set 0 |
|---|
| 1805 | # add a history record |
|---|
| 1806 | exphistory add " BKGEDIT [lindex $Revision 1] [lindex $expmap(Revision) 1] -- [clock format [clock seconds]]" |
|---|
| 1807 | # now save the file |
|---|
| 1808 | expwrite $expnam.EXP |
|---|
| 1809 | } |
|---|
| 1810 | |
|---|
| 1811 | #------------------------------------------------------------------------- |
|---|
| 1812 | # manual zoom option |
|---|
| 1813 | proc BLTmanualZoom {} { |
|---|
| 1814 | global graph |
|---|
| 1815 | catch {toplevel .zoom} |
|---|
| 1816 | eval destroy [grid slaves .zoom] |
|---|
| 1817 | raise .zoom |
|---|
| 1818 | wm title .zoom {Manual Scaling} |
|---|
| 1819 | grid [label .zoom.l1 -text minimum] -row 1 -column 2 |
|---|
| 1820 | grid [label .zoom.l2 -text maximum] -row 1 -column 3 |
|---|
| 1821 | grid [label .zoom.l3 -text x] -row 2 -column 1 |
|---|
| 1822 | grid [label .zoom.l4 -text y] -row 3 -column 1 |
|---|
| 1823 | grid [entry .zoom.xmin -textvariable graph(xmin) -width 10] -row 2 -column 2 |
|---|
| 1824 | grid [entry .zoom.xmax -textvariable graph(xmax) -width 10] -row 2 -column 3 |
|---|
| 1825 | grid [entry .zoom.ymin -textvariable graph(ymin) -width 10] -row 3 -column 2 |
|---|
| 1826 | grid [entry .zoom.ymax -textvariable graph(ymax) -width 10] -row 3 -column 3 |
|---|
| 1827 | grid [frame .zoom.b] -row 4 -column 1 -columnspan 3 |
|---|
| 1828 | grid [button .zoom.b.1 -text "Set Scaling" \ |
|---|
| 1829 | -command "SetManualZoom set"] -row 4 -column 1 -columnspan 2 |
|---|
| 1830 | grid [button .zoom.b.2 -text Reset \ |
|---|
| 1831 | -command "SetManualZoom clear"] -row 4 -column 3 |
|---|
| 1832 | grid [button .zoom.b.3 -text Close -command "destroy .zoom"] -row 4 -column 4 |
|---|
| 1833 | grid rowconfigure .zoom 1 -weight 1 -pad 5 |
|---|
| 1834 | grid rowconfigure .zoom 2 -weight 1 -pad 5 |
|---|
| 1835 | grid rowconfigure .zoom 3 -weight 1 -pad 5 |
|---|
| 1836 | grid rowconfigure .zoom 4 -weight 0 -pad 5 |
|---|
| 1837 | grid columnconfigure .zoom 1 -weight 1 -pad 20 |
|---|
| 1838 | grid columnconfigure .zoom 1 -weight 1 |
|---|
| 1839 | grid columnconfigure .zoom 3 -weight 1 -pad 10 |
|---|
| 1840 | foreach item {min min max max} \ |
|---|
| 1841 | format {3 2 3 2} \ |
|---|
| 1842 | axis {x y x y} { |
|---|
| 1843 | set val [$graph(blt) ${axis}axis cget -${item}] |
|---|
| 1844 | set graph(${axis}${item}) {(auto)} |
|---|
| 1845 | catch {set graph(${axis}${item}) [format %.${format}f $val]} |
|---|
| 1846 | } |
|---|
| 1847 | bind .zoom <Return> "SetManualZoom set" |
|---|
| 1848 | } |
|---|
| 1849 | |
|---|
| 1850 | proc SetManualZoom {mode} { |
|---|
| 1851 | global graph |
|---|
| 1852 | if {$mode == "clear"} { |
|---|
| 1853 | foreach item {xmin ymin xmax ymax} { |
|---|
| 1854 | set graph($item) {(auto)} |
|---|
| 1855 | } |
|---|
| 1856 | } |
|---|
| 1857 | foreach item {xmin ymin xmax ymax} { |
|---|
| 1858 | if {[catch {expr $graph($item)}]} { |
|---|
| 1859 | set $item "" |
|---|
| 1860 | } else { |
|---|
| 1861 | set $item $graph($item) |
|---|
| 1862 | } |
|---|
| 1863 | } |
|---|
| 1864 | # reset the zoomstack |
|---|
| 1865 | catch {Blt_ZoomStack $graph(blt)} |
|---|
| 1866 | catch {$graph(blt) xaxis config -min $xmin -max $xmax} |
|---|
| 1867 | catch {$graph(blt) yaxis config -min $ymin -max $ymax} |
|---|
| 1868 | global program |
|---|
| 1869 | if {$program == "bkgedit"} {bkgEditMode ""} |
|---|
| 1870 | } |
|---|
| 1871 | |
|---|
| 1872 | # define a binding to show the cursor location |
|---|
| 1873 | proc ToggleLiveCursor {} { |
|---|
| 1874 | global box graph |
|---|
| 1875 | if {[bind $box <Any-Motion>] == ""} { |
|---|
| 1876 | .a.options.menu entryconfig $graph(CursorLabel) -label "Hide Cursor Position" |
|---|
| 1877 | pack [frame .bot -bd 2 -relief sunken] -side bottom -fill x |
|---|
| 1878 | pack [label .bot.val1 -textvariable graph(position)] -side left |
|---|
| 1879 | pack [button .bot.close -command ToggleLiveCursor -text "Close cursor display"] -side right |
|---|
| 1880 | bind $box <Any-Motion> {FormatLiveCursor %x %y} |
|---|
| 1881 | } else { |
|---|
| 1882 | .a.options.menu entryconfig $graph(CursorLabel) -label "Show Cursor Position" |
|---|
| 1883 | destroy .bot |
|---|
| 1884 | bind $box <Any-Motion> {} |
|---|
| 1885 | } |
|---|
| 1886 | } |
|---|
| 1887 | proc FormatLiveCursor {x y} { |
|---|
| 1888 | global graph |
|---|
| 1889 | set graph(position) \ |
|---|
| 1890 | "x=[format %.3f [$graph(blt) xaxis invtransform $x]] y=[format %.3f [$graph(blt) yaxis invtransform $y]]" |
|---|
| 1891 | } |
|---|
| 1892 | |
|---|
| 1893 | #------------------------------------------------------------------------- |
|---|
| 1894 | # override options with locally defined values |
|---|
| 1895 | set filelist [file join $expgui(scriptdir) localconfig] |
|---|
| 1896 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 1897 | lappend filelist "c:/gsas.config" |
|---|
| 1898 | } else { |
|---|
| 1899 | lappend filelist [file join ~ .gsas_config] |
|---|
| 1900 | } |
|---|
| 1901 | if {[catch { |
|---|
| 1902 | foreach file $filelist { |
|---|
| 1903 | if [file exists $file] {source $file} |
|---|
| 1904 | } |
|---|
| 1905 | } errmsg]} { |
|---|
| 1906 | set msg "Error reading file $file (aka [file nativename $file]): $errmsg" |
|---|
| 1907 | MyMessageBox -parent . -title "Customize warning" \ |
|---|
| 1908 | -message $msg -icon warning -type Ignore -default ignore \ |
|---|
| 1909 | -helplink "expguierr.html Customizewarning" |
|---|
| 1910 | } |
|---|
| 1911 | |
|---|
| 1912 | SetTkDefaultOptions $expgui(font) |
|---|
| 1913 | |
|---|
| 1914 | if [file executable [file join $expgui(gsasexe) $expgui(tcldump)]] { |
|---|
| 1915 | set expgui(tcldump) [file join $expgui(gsasexe) $expgui(tcldump)] |
|---|
| 1916 | } else { |
|---|
| 1917 | set expgui(tcldump) {} |
|---|
| 1918 | } |
|---|
| 1919 | |
|---|
| 1920 | # vectors |
|---|
| 1921 | if [catch { |
|---|
| 1922 | foreach vec {xvec obsvec calcvec bckvec diffvec refposvec wifdvec} { |
|---|
| 1923 | vector $vec |
|---|
| 1924 | $vec notify never |
|---|
| 1925 | } |
|---|
| 1926 | } errmsg] { |
|---|
| 1927 | MyMessageBox -parent . -title "BLT Error" \ |
|---|
| 1928 | -message "BLT Setup Error: could not define vectors \ |
|---|
| 1929 | (msg: $errmsg). \ |
|---|
| 1930 | $program cannot be run without vectors." \ |
|---|
| 1931 | -helplink "expgui.html blt" \ |
|---|
| 1932 | -icon error -type Skip -default skip |
|---|
| 1933 | exit |
|---|
| 1934 | } |
|---|
| 1935 | |
|---|
| 1936 | # create the graph |
|---|
| 1937 | if [catch { |
|---|
| 1938 | set box [graph .g -plotbackground white] |
|---|
| 1939 | set graph(blt) $box |
|---|
| 1940 | } errmsg] { |
|---|
| 1941 | MyMessageBox -parent . -title "BLT Error" \ |
|---|
| 1942 | -message "BLT Setup Error: could not create a graph \ |
|---|
| 1943 | (error msg: $errmsg). \ |
|---|
| 1944 | There is a problem with the setup of BLT on your system. \ |
|---|
| 1945 | See the expgui.html file for more info." \ |
|---|
| 1946 | -helplink "expgui.html blt" \ |
|---|
| 1947 | -icon warning -type Exit -default "exit" |
|---|
| 1948 | exit |
|---|
| 1949 | } |
|---|
| 1950 | if [catch { |
|---|
| 1951 | Blt_ZoomStack $box |
|---|
| 1952 | } errmsg] { |
|---|
| 1953 | MyMessageBox -parent . -title "BLT Error" \ |
|---|
| 1954 | -message "BLT Setup Error: could not access a Blt_ routine \ |
|---|
| 1955 | (msg: $errmsg). \ |
|---|
| 1956 | The pkgIndex.tcl is probably not loading bltGraph.tcl. |
|---|
| 1957 | See the expgui.html file for more info." \ |
|---|
| 1958 | -helplink "expgui.html blt" \ |
|---|
| 1959 | -icon warning -type {"Limp Ahead"} -default "limp Ahead" |
|---|
| 1960 | } |
|---|
| 1961 | # modify zoom so that y2axis is not zoomed in for blt2.4u+ |
|---|
| 1962 | catch { |
|---|
| 1963 | regsub -all y2axis [info body blt::PushZoom] " " b1 |
|---|
| 1964 | proc blt::PushZoom {graph} $b1 |
|---|
| 1965 | } |
|---|
| 1966 | # get binding for zoom |
|---|
| 1967 | set graph(bindtag) $box |
|---|
| 1968 | catch { |
|---|
| 1969 | if {[bind zoom-$box] != ""} { |
|---|
| 1970 | # blt2.4z |
|---|
| 1971 | set graph(bindtag) zoom-$box |
|---|
| 1972 | } elseif {[bind bltZoomGraph] != ""} { |
|---|
| 1973 | # blt2.4? |
|---|
| 1974 | set graph(bindtag) bltZoomGraph |
|---|
| 1975 | } |
|---|
| 1976 | } |
|---|
| 1977 | |
|---|
| 1978 | $box element create 0 -xdata xvec -ydata wifdvec \ |
|---|
| 1979 | -line 3 -symbol none -label "Chi2" -mapy y2 |
|---|
| 1980 | catch {$box element config 0 -color $graph(color_chi2)} |
|---|
| 1981 | |
|---|
| 1982 | $box element create 1 -label bckgr -symbol none |
|---|
| 1983 | $box element config 1 -xdata xvec -ydata bckvec |
|---|
| 1984 | catch {$box element config 1 -color $graph(color_bkg)} |
|---|
| 1985 | $box element create 3 -linewidth 0 -label Obs |
|---|
| 1986 | catch {$box element configure 3 -symbol $peakinfo(obssym)} |
|---|
| 1987 | catch {$box element configure 3 -color $graph(color_obs)} |
|---|
| 1988 | catch {$box element configure 3 -pixels [expr 0.125 * $peakinfo(obssize)]i} |
|---|
| 1989 | $box element create 2 -label Calc -symbol none |
|---|
| 1990 | catch {$box element config 2 -color $graph(color_calc)} |
|---|
| 1991 | $box element create 4 -label diff -symbol none |
|---|
| 1992 | catch {$box element config 4 -color $graph(color_diff)} |
|---|
| 1993 | |
|---|
| 1994 | if {$program == "liveplot"} { |
|---|
| 1995 | $box y2axis config -title {Cumulative Chi Squared} |
|---|
| 1996 | catch {$box y2axis config -min 0} |
|---|
| 1997 | } elseif {$program == "bkgedit"} { |
|---|
| 1998 | eval $box element config 0 $graph(ElementHideOption) |
|---|
| 1999 | eval $box y2axis config $graph(ElementHideOption) |
|---|
| 2000 | $box element config 0 -label "" |
|---|
| 2001 | eval $box element config 1 $graph(ElementHideOption) |
|---|
| 2002 | $box element config 1 -label "" |
|---|
| 2003 | eval $box element config 4 $graph(ElementHideOption) |
|---|
| 2004 | $box element config 4 -label "" |
|---|
| 2005 | $box element create 11 |
|---|
| 2006 | $box element create 12 |
|---|
| 2007 | $box element configure 12 -line 0 -label "bkg pts" |
|---|
| 2008 | catch {$box element config 12 -color $graph(color_input)} |
|---|
| 2009 | catch {$box element config 12 -pixels [expr 0.125 * $peakinfo(inpsize)]i} |
|---|
| 2010 | catch {$box element config 12 -symbol $peakinfo(inpsym)} |
|---|
| 2011 | $box element configure 11 -symbol none -label "bkg fit" -dashes 5 -line 2 |
|---|
| 2012 | catch {$box element config 11 -color $graph(color_fit)} |
|---|
| 2013 | $box element show "3 2 11 12" |
|---|
| 2014 | } |
|---|
| 2015 | $box element config 3 -xdata xvec -ydata obsvec |
|---|
| 2016 | $box element config 2 -xdata xvec -ydata calcvec |
|---|
| 2017 | $box element config 4 -xdata xvec -ydata diffvec |
|---|
| 2018 | |
|---|
| 2019 | if {$expgui(tcldump) != ""} { |
|---|
| 2020 | bind . <Key-h> "lblhkl $box %x" |
|---|
| 2021 | bind . <Key-H> "lblhkl $box %x" |
|---|
| 2022 | bind . <Key-a> "lblhkl $box all" |
|---|
| 2023 | bind . <Key-A> "lblhkl $box all" |
|---|
| 2024 | bind . <Key-d> "delallhkllbl $box" |
|---|
| 2025 | bind . <Key-D> "delallhkllbl $box" |
|---|
| 2026 | bind $graph(bindtag) <Shift-Button-1> "lblhkl $box %x" |
|---|
| 2027 | bind $graph(bindtag) <Shift-Button-3> "delallhkllbl %W" |
|---|
| 2028 | } else { |
|---|
| 2029 | $box element config 1 -label "" |
|---|
| 2030 | eval $box element config 4 $graph(ElementHideOption) |
|---|
| 2031 | } |
|---|
| 2032 | bind . <Key-z> {BLTmanualZoom} |
|---|
| 2033 | bind . <Key-Z> {BLTmanualZoom} |
|---|
| 2034 | |
|---|
| 2035 | $box yaxis config -title {} |
|---|
| 2036 | setlegend $box $graph(legend) |
|---|
| 2037 | |
|---|
| 2038 | frame .a -bd 3 -relief groove |
|---|
| 2039 | pack [menubutton .a.file -text File -underline 0 -menu .a.file.menu] -side left |
|---|
| 2040 | menu .a.file.menu |
|---|
| 2041 | .a.file.menu add cascade -label Tickmarks -menu .a.file.menu.tick |
|---|
| 2042 | menu .a.file.menu.tick |
|---|
| 2043 | .a.file.menu add cascade -label Histogram -menu .a.file.menu.hist -state disabled |
|---|
| 2044 | .a.file.menu add command -label "Update Plot" \ |
|---|
| 2045 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2046 | .a.file.menu add cascade -label "Export plot" -menu .a.file.menu.export |
|---|
| 2047 | menu .a.file.menu.export |
|---|
| 2048 | .a.file.menu.export add command -label "to PostScript" \ |
|---|
| 2049 | -command makepostscriptout |
|---|
| 2050 | if {$blt_version > 2.3 && $blt_version != 8.0} { |
|---|
| 2051 | source [file join $expgui(scriptdir) graceexport.tcl] |
|---|
| 2052 | .a.file.menu.export add command -label "to Grace" -command exportgrace |
|---|
| 2053 | } |
|---|
| 2054 | .a.file.menu add command -label Quit -command "destroy ." |
|---|
| 2055 | .a.file.menu.export add command -label "as .csv file" \ |
|---|
| 2056 | -command makecsvfile |
|---|
| 2057 | # source additional export routines |
|---|
| 2058 | set filelist [glob -nocomplain [file join $expgui(scriptdir) liveplot_*.tcl]] |
|---|
| 2059 | foreach file $filelist { |
|---|
| 2060 | if [catch { |
|---|
| 2061 | source $file |
|---|
| 2062 | .a.file.menu.export add command -label $label -command $action |
|---|
| 2063 | } errmsg] {catch {puts "source error = $errmsg"}} |
|---|
| 2064 | } |
|---|
| 2065 | pack [menubutton .a.options -text Options -underline 0 -menu .a.options.menu] \ |
|---|
| 2066 | -side left |
|---|
| 2067 | menu .a.options.menu |
|---|
| 2068 | .a.options.menu add cascade -label "Configure Tickmarks" -menu .a.options.menu.tick |
|---|
| 2069 | menu .a.options.menu.tick |
|---|
| 2070 | .a.options.menu.tick add radiobutton -label "Manual Placement" \ |
|---|
| 2071 | -value 0 -variable expgui(autotick) -command plotdata |
|---|
| 2072 | .a.options.menu.tick add radiobutton -label "Auto locate" \ |
|---|
| 2073 | -value 1 -variable expgui(autotick) -command plotdata |
|---|
| 2074 | .a.options.menu.tick add separator |
|---|
| 2075 | .a.options.menu.tick add command -label "Label by name" \ |
|---|
| 2076 | -command { |
|---|
| 2077 | foreach p $expmap(phaselist) { |
|---|
| 2078 | # 20 characters, max |
|---|
| 2079 | set graph(label$p) [string range [phaseinfo $p name] 0 19] |
|---|
| 2080 | plotdata |
|---|
| 2081 | } |
|---|
| 2082 | } |
|---|
| 2083 | .a.options.menu.tick add separator |
|---|
| 2084 | |
|---|
| 2085 | if {$program == "liveplot"} { |
|---|
| 2086 | .a.options.menu add command -label "Obs symbol" -command getsymopts |
|---|
| 2087 | } else { |
|---|
| 2088 | .a.options.menu add cascade -label "Symbol Type" -menu .a.options.menu.sym |
|---|
| 2089 | menu .a.options.menu.sym |
|---|
| 2090 | foreach var {obs inp} lbl {Observed "Input bkg"} { |
|---|
| 2091 | .a.options.menu.sym add command -label $lbl -command "getsymopts $var" |
|---|
| 2092 | } |
|---|
| 2093 | } |
|---|
| 2094 | .a.options.menu add cascade -label "Symbol color" -menu .a.options.menu.color |
|---|
| 2095 | menu .a.options.menu.color |
|---|
| 2096 | set l1 {obs calc diff bkg chi2 OmCoS} |
|---|
| 2097 | set l2 {Observed Calculated Obs-Calc Background Cumulative-Chi2 (obs-calc)/sig} |
|---|
| 2098 | if {$program != "liveplot"} { |
|---|
| 2099 | lappend l1 input fit |
|---|
| 2100 | lappend l2 "Input points" "bkg fit" |
|---|
| 2101 | } |
|---|
| 2102 | |
|---|
| 2103 | foreach var $l1 lbl $l2 { |
|---|
| 2104 | .a.options.menu.color add command -label $lbl \ |
|---|
| 2105 | -command "setSymcolor $var $lbl; plotdata" |
|---|
| 2106 | } |
|---|
| 2107 | if {$expgui(tcldump) != "" && $program == "liveplot"} { |
|---|
| 2108 | .a.options.menu add cascade -label "X units" -menu .a.options.menu.xunits |
|---|
| 2109 | menu .a.options.menu.xunits |
|---|
| 2110 | .a.options.menu.xunits add radiobutton -label "As collected" \ |
|---|
| 2111 | -variable graph(xunits) -value 0 \ |
|---|
| 2112 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2113 | .a.options.menu.xunits add radiobutton -label "d-space" \ |
|---|
| 2114 | -variable graph(xunits) -value 1 \ |
|---|
| 2115 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2116 | .a.options.menu.xunits add radiobutton -label "Q" \ |
|---|
| 2117 | -variable graph(xunits) -value 2 \ |
|---|
| 2118 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2119 | .a.options.menu add cascade -label "Y units" -menu .a.options.menu.yunits |
|---|
| 2120 | menu .a.options.menu.yunits |
|---|
| 2121 | .a.options.menu.yunits add radiobutton -label "As collected" \ |
|---|
| 2122 | -variable graph(yunits) -value 0 \ |
|---|
| 2123 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2124 | .a.options.menu.yunits add radiobutton -label "Normalized" \ |
|---|
| 2125 | -variable graph(yunits) -value 1 \ |
|---|
| 2126 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2127 | .a.options.menu add command -label "HKL labeling" -command setlblopts |
|---|
| 2128 | .a.options.menu add checkbutton -label "Subtract background" \ |
|---|
| 2129 | -variable graph(backsub) \ |
|---|
| 2130 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2131 | } else { |
|---|
| 2132 | set graph(xunits) 0 |
|---|
| 2133 | } |
|---|
| 2134 | |
|---|
| 2135 | .a.options.menu add checkbutton -label "Include legend" \ |
|---|
| 2136 | -variable graph(legend) \ |
|---|
| 2137 | -command {setlegend $box $graph(legend)} |
|---|
| 2138 | .a.options.menu add command -label "Show Cursor Position" \ |
|---|
| 2139 | -command ToggleLiveCursor |
|---|
| 2140 | set graph(CursorLabel) [.a.options.menu index "Show Cursor Position"] |
|---|
| 2141 | .a.options.menu add command -label "Set PS output" -command setpostscriptout |
|---|
| 2142 | .a.options.menu add cascade -menu .a.options.menu.font \ |
|---|
| 2143 | -label "Screen font" |
|---|
| 2144 | menu .a.options.menu.font |
|---|
| 2145 | foreach f {10 11 12 13 14 16 18 20 22} { |
|---|
| 2146 | .a.options.menu.font add radiobutton \ |
|---|
| 2147 | -command {SetTkDefaultOptions $expgui(font); ResizeFont .} \ |
|---|
| 2148 | -label $f -value $f -variable expgui(font) -font "Helvetica -$f" |
|---|
| 2149 | } |
|---|
| 2150 | if {$program == "liveplot"} { |
|---|
| 2151 | .a.options.menu add checkbutton -label "Raise on update" \ |
|---|
| 2152 | -variable graph(autoraise) |
|---|
| 2153 | .a.options.menu add checkbutton -label "Cumulative Chi2" \ |
|---|
| 2154 | -variable graph(chi2) \ |
|---|
| 2155 | -command "set graph(OmCoS) 0; ShowCumulativeChi2" |
|---|
| 2156 | .a.options.menu add checkbutton -label "(Obs-Calc)/sig" \ |
|---|
| 2157 | -variable graph(OmCoS) \ |
|---|
| 2158 | -command "set graph(chi2) 0; ShowCumulativeChi2" |
|---|
| 2159 | .a.options.menu add command -label "Save Options" -underline 1 \ |
|---|
| 2160 | -command "SaveOptions" |
|---|
| 2161 | ShowCumulativeChi2 |
|---|
| 2162 | } elseif {$program == "bkgedit"} { |
|---|
| 2163 | catch {pack [frame .bkg -bd 3 -relief sunken] -side bottom -fill both} |
|---|
| 2164 | # grid [label .bkg.top -text "Background Point Editing"] \ |
|---|
| 2165 | # -column 0 -row 0 -columnspan 4 |
|---|
| 2166 | # grid [button .bkg.help -text Help -bg yellow \ |
|---|
| 2167 | # -command "MakeWWWHelp liveplot.html bkgedit"] \ |
|---|
| 2168 | # -column 5 -row 0 -rowspan 2 -sticky n |
|---|
| 2169 | |
|---|
| 2170 | grid [frame .bkg.l -bd 3 -relief groove] \ |
|---|
| 2171 | -column 0 -row 1 -columnspan 2 -sticky nse |
|---|
| 2172 | grid [label .bkg.l.1 -text "Mouse click\naction"] -column 0 -row 0 |
|---|
| 2173 | foreach c {1 2 3} l {zoom add delete} { |
|---|
| 2174 | grid [button .bkg.l.b$c -text $l -command "bkgEditMode $c"] \ |
|---|
| 2175 | -column $c -row 0 |
|---|
| 2176 | } |
|---|
| 2177 | # leave a small blank space |
|---|
| 2178 | grid columnconfigure .bkg 2 -pad 0 -min 10 |
|---|
| 2179 | grid [frame .bkg.f -bd 3 -relief groove] \ |
|---|
| 2180 | -column 3 -row 1 -columnspan 2 -sticky nsw |
|---|
| 2181 | grid [button .bkg.f.fit1 -text "Fit" -command {bkgFit .bkg.f.fit1}] \ |
|---|
| 2182 | -column 1 -row 1 |
|---|
| 2183 | grid [label .bkg.f.tl -text "with"] -column 3 -row 1 |
|---|
| 2184 | set termmenu [tk_optionMenu .bkg.f.terms expgui(FitOrder) 0] |
|---|
| 2185 | grid .bkg.f.terms -column 4 -row 1 |
|---|
| 2186 | grid [label .bkg.f.tl1 -text "terms"] -column 5 -row 1 |
|---|
| 2187 | |
|---|
| 2188 | grid [frame .bkg.c1 -bd 3 -relief groove] \ |
|---|
| 2189 | -column 0 -row 5 -rowspan 2 -sticky nsew |
|---|
| 2190 | grid [label .bkg.c1.0 -text "Background\nfunction #"] -column 0 -row 0 |
|---|
| 2191 | set bkgmenu [tk_optionMenu .bkg.c1.1 expgui(FitFunction) stuff] |
|---|
| 2192 | grid .bkg.c1.1 -column 0 -row 1 |
|---|
| 2193 | $bkgmenu delete 0 end |
|---|
| 2194 | foreach item { |
|---|
| 2195 | "1 - Shifted Chebyschev polynomial" |
|---|
| 2196 | "2 - Cosine Fourier series" |
|---|
| 2197 | "4 - Power series in Q**2n/n!" |
|---|
| 2198 | "5 - Power series in n!/Q**2n" |
|---|
| 2199 | "6 - Power series in Q**2n/n! and n!/Q**2n" |
|---|
| 2200 | } { |
|---|
| 2201 | set val [lindex $item 0] |
|---|
| 2202 | $bkgmenu insert end radiobutton -variable expgui(FitFunction) \ |
|---|
| 2203 | -label $item -value $val \ |
|---|
| 2204 | -command "set termlist {};BkgFillTermBoxes nosave" |
|---|
| 2205 | } |
|---|
| 2206 | # "3 - Radial distribution peaks" |
|---|
| 2207 | set expgui(FitFunction) 1 |
|---|
| 2208 | |
|---|
| 2209 | grid [canvas .bkg.canvas \ |
|---|
| 2210 | -scrollregion {0 0 5000 500} -width 0 -height 0 \ |
|---|
| 2211 | -xscrollcommand ".bkg.scroll set"] \ |
|---|
| 2212 | -column 1 -row 5 -columnspan 3 -sticky nsew |
|---|
| 2213 | grid [scrollbar .bkg.scroll -command ".bkg.canvas xview" \ |
|---|
| 2214 | -orient horizontal] -column 1 -row 6 -columnspan 3 -sticky nsew |
|---|
| 2215 | grid [button .bkg.cw -text "Save in\nEXP file\n& Exit" \ |
|---|
| 2216 | -command "bkgSave;exit"] \ |
|---|
| 2217 | -column 4 -columnspan 2 -row 5 -rowspan 2 -sticky ns |
|---|
| 2218 | |
|---|
| 2219 | grid [frame .bkg.bl -bd 3 -relief groove] \ |
|---|
| 2220 | -column 0 -row 3 -rowspan 2 -sticky nsew |
|---|
| 2221 | grid [label .bkg.bl.1 -text "Background\npoints"] -column 0 -row 0 |
|---|
| 2222 | grid [canvas .bkg.bc \ |
|---|
| 2223 | -scrollregion {0 0 5000 500} -width 0 -height 0 \ |
|---|
| 2224 | -xscrollcommand ".bkg.bs set"] \ |
|---|
| 2225 | -column 1 -row 3 -columnspan 5 -sticky nsew |
|---|
| 2226 | grid [scrollbar .bkg.bs -command ".bkg.bc xview" -orient horizontal] \ |
|---|
| 2227 | -column 1 -row 4 -columnspan 5 -sticky nsew |
|---|
| 2228 | |
|---|
| 2229 | grid columnconfigure .bkg 1 -weight 1 |
|---|
| 2230 | grid columnconfigure .bkg 2 -weight 1 |
|---|
| 2231 | grid columnconfigure .bkg 3 -weight 1 |
|---|
| 2232 | grid rowconfigure .bkg 3 -weight 1 |
|---|
| 2233 | grid rowconfigure .bkg 5 -weight 1 |
|---|
| 2234 | .g config -title "" |
|---|
| 2235 | } |
|---|
| 2236 | |
|---|
| 2237 | pack [menubutton .a.help -text Help -underline 0 -menu .a.help.menu] -side right |
|---|
| 2238 | menu .a.help.menu -tearoff 0 |
|---|
| 2239 | if {$program == "bkgedit"} { |
|---|
| 2240 | .a.help.menu add command -command "MakeWWWHelp liveplot.html bkgedit" \ |
|---|
| 2241 | -label "Web page" |
|---|
| 2242 | } else { |
|---|
| 2243 | .a.help.menu add command -command "MakeWWWHelp liveplot.html" \ |
|---|
| 2244 | -label "Web page" |
|---|
| 2245 | } |
|---|
| 2246 | if {![catch {package require tkcon} errmsg]} { |
|---|
| 2247 | .a.help.menu add command -label "Open console" -command {tkcon show} |
|---|
| 2248 | } elseif {$tcl_platform(platform) == "windows"} { |
|---|
| 2249 | .a.help.menu add command -label "Open console" -command {console show} |
|---|
| 2250 | } |
|---|
| 2251 | .a.help.menu add command -command aboutliveplot -label About |
|---|
| 2252 | |
|---|
| 2253 | pack .a -side top -fill both |
|---|
| 2254 | pack $box -fill both -expand yes |
|---|
| 2255 | |
|---|
| 2256 | # assume cmpr is in the same location as GSAS |
|---|
| 2257 | lappend cmprdir [file join [file dirname $expgui(scriptdir)] cmpr] |
|---|
| 2258 | |
|---|
| 2259 | # append to the list a number of other likely places where CMPR might be found |
|---|
| 2260 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 2261 | lappend cmprdir c:/cmpr "c:/Program files/cmpr" |
|---|
| 2262 | } else { |
|---|
| 2263 | lappend cmprdir /usr/local/cmpr ~/cmpr |
|---|
| 2264 | } |
|---|
| 2265 | # add the CMPR & LOGIC interface options |
|---|
| 2266 | set CMPR_OK 0 |
|---|
| 2267 | foreach dir $cmprdir { |
|---|
| 2268 | if {[file exists [set file [file join $dir cellgen.tcl]]]} { |
|---|
| 2269 | if {[catch {source $file} errmsg]} { |
|---|
| 2270 | catch {puts "source $file error = $errmsg"} |
|---|
| 2271 | } else { |
|---|
| 2272 | if {$CMPR_OK} { |
|---|
| 2273 | catch { |
|---|
| 2274 | pack [menubutton .a.peaks -text "Peak Gen" \ |
|---|
| 2275 | -underline 0 -menu .a.peaks.menu] \ |
|---|
| 2276 | -side left |
|---|
| 2277 | menu .a.peaks.menu |
|---|
| 2278 | } |
|---|
| 2279 | .a.peaks.menu add command -label "Display a cell" \ |
|---|
| 2280 | -command {cellgen .cell} |
|---|
| 2281 | break |
|---|
| 2282 | } |
|---|
| 2283 | } |
|---|
| 2284 | } |
|---|
| 2285 | } |
|---|
| 2286 | |
|---|
| 2287 | set CMPR_OK 0 |
|---|
| 2288 | foreach dir $cmprdir { |
|---|
| 2289 | if {[file exists [set file [file join $dir logic icddcmd.tcl]]]} { |
|---|
| 2290 | if {[catch {source $file} errmsg]} { |
|---|
| 2291 | catch {puts "source $file error = $errmsg"} |
|---|
| 2292 | } else { |
|---|
| 2293 | if {$CMPR_OK} { |
|---|
| 2294 | catch { |
|---|
| 2295 | pack [menubutton .a.peaks -text "Peak Gen" \ |
|---|
| 2296 | -underline 0 -menu .a.peaks.menu] \ |
|---|
| 2297 | -side left |
|---|
| 2298 | menu .a.peaks.menu |
|---|
| 2299 | } |
|---|
| 2300 | .a.peaks.menu add command -label "Plot ICDD Entry" \ |
|---|
| 2301 | -command MakeLogicWin |
|---|
| 2302 | break |
|---|
| 2303 | } |
|---|
| 2304 | } |
|---|
| 2305 | } |
|---|
| 2306 | } |
|---|
| 2307 | |
|---|
| 2308 | expload $expnam.EXP |
|---|
| 2309 | mapexp |
|---|
| 2310 | |
|---|
| 2311 | # fill the histogram menu |
|---|
| 2312 | if {[llength $expmap(powderlist)] > 15} { |
|---|
| 2313 | set expgui(plotlist) {} |
|---|
| 2314 | .a.file.menu entryconfigure Histogram -state normal |
|---|
| 2315 | menu .a.file.menu.hist |
|---|
| 2316 | set i 0 |
|---|
| 2317 | foreach num [lsort -integer $expmap(powderlist)] { |
|---|
| 2318 | incr i |
|---|
| 2319 | # for now include, but disable histograms |
|---|
| 2320 | set state disabled |
|---|
| 2321 | if {[string range $expmap(htype_$num) 3 3] != "*"} { |
|---|
| 2322 | set state normal |
|---|
| 2323 | lappend expgui(plotlist) $num |
|---|
| 2324 | } |
|---|
| 2325 | if {$i == 1} { |
|---|
| 2326 | set num1 $num |
|---|
| 2327 | menu .a.file.menu.hist.$num1 |
|---|
| 2328 | } |
|---|
| 2329 | .a.file.menu.hist.$num1 add radiobutton -label $num -value $num \ |
|---|
| 2330 | -variable hst -state $state \ |
|---|
| 2331 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2332 | if {$i >= 10} { |
|---|
| 2333 | set i 0 |
|---|
| 2334 | .a.file.menu.hist add cascade -label "$num1-$num" \ |
|---|
| 2335 | -menu .a.file.menu.hist.$num1 |
|---|
| 2336 | } |
|---|
| 2337 | } |
|---|
| 2338 | if {$i != 0} { |
|---|
| 2339 | .a.file.menu.hist add cascade -label "$num1-$num" \ |
|---|
| 2340 | -menu .a.file.menu.hist.$num1 |
|---|
| 2341 | } |
|---|
| 2342 | } elseif {[llength $expmap(powderlist)] > 1} { |
|---|
| 2343 | set expgui(plotlist) {} |
|---|
| 2344 | .a.file.menu entryconfigure Histogram -state normal |
|---|
| 2345 | menu .a.file.menu.hist |
|---|
| 2346 | foreach num [lsort -integer $expmap(powderlist)] { |
|---|
| 2347 | # for now include, but disable unprocessed histograms |
|---|
| 2348 | set state disabled |
|---|
| 2349 | if {[string range $expmap(htype_$num) 3 3] != "*"} { |
|---|
| 2350 | set state normal |
|---|
| 2351 | lappend expgui(plotlist) $num |
|---|
| 2352 | } |
|---|
| 2353 | .a.file.menu.hist add radiobutton -label $num -value $num \ |
|---|
| 2354 | -variable hst -state $state \ |
|---|
| 2355 | -command {set cycle [getcycle];readdata .g} |
|---|
| 2356 | } |
|---|
| 2357 | } else { |
|---|
| 2358 | set expgui(plotlist) [lindex $expmap(powderlist) 0] |
|---|
| 2359 | } |
|---|
| 2360 | |
|---|
| 2361 | foreach num $expmap(phaselist) { |
|---|
| 2362 | .a.file.menu.tick add checkbutton -label "Phase $num" \ |
|---|
| 2363 | -variable peakinfo(flag$num) \ |
|---|
| 2364 | -command plotdata |
|---|
| 2365 | if {$program != "bkgedit"} { |
|---|
| 2366 | bind . <Key-$num> ".a.file.menu.tick invoke [.a.file.menu.tick index end]" |
|---|
| 2367 | } |
|---|
| 2368 | .a.options.menu.tick add command -label "Phase $num opts" \ |
|---|
| 2369 | -command "minioptionsbox $num" |
|---|
| 2370 | } |
|---|
| 2371 | |
|---|
| 2372 | # N = load next histogram |
|---|
| 2373 | bind . <Key-n> { |
|---|
| 2374 | set i [lsearch $expgui(plotlist) $hst] |
|---|
| 2375 | incr i |
|---|
| 2376 | if {$i >= [llength $expgui(plotlist)]} {set i 0} |
|---|
| 2377 | set hst [lindex $expgui(plotlist) $i] |
|---|
| 2378 | set cycle [getcycle];readdata .g |
|---|
| 2379 | } |
|---|
| 2380 | bind . <Key-N> { |
|---|
| 2381 | set i [lsearch $expgui(plotlist) $hst] |
|---|
| 2382 | incr i |
|---|
| 2383 | if {$i >= [llength $expgui(plotlist)]} {set i 0} |
|---|
| 2384 | set hst [lindex $expgui(plotlist) $i] |
|---|
| 2385 | set cycle [getcycle];readdata .g |
|---|
| 2386 | } |
|---|
| 2387 | bind . <Key-l> {ToggleLiveCursor} |
|---|
| 2388 | bind . <Key-L> {ToggleLiveCursor} |
|---|
| 2389 | # move the zoom region around |
|---|
| 2390 | proc ScanZoom {box key frac} { |
|---|
| 2391 | foreach var {xl xh yl yh} axis {xaxis xaxis yaxis yaxis} \ |
|---|
| 2392 | flg {-min -max -min -max} { |
|---|
| 2393 | set $var [$box $axis cget $flg] |
|---|
| 2394 | if {$var == ""} return |
|---|
| 2395 | } |
|---|
| 2396 | catch { |
|---|
| 2397 | switch -- $key { |
|---|
| 2398 | Right {set a x; set l $xl; set h $xh; set d [expr {$frac*($h-$l)}]} |
|---|
| 2399 | Left {set a x; set l $xl; set h $xh; set d [expr {-$frac*($h-$l)}]} |
|---|
| 2400 | Up {set a y; set l $yl; set h $yh; set d [expr {$frac*($h-$l)}]} |
|---|
| 2401 | Down {set a y; set l $yl; set h $yh; set d [expr {-$frac*($h-$l)}]} |
|---|
| 2402 | } |
|---|
| 2403 | $box ${a}axis configure -min [expr {$l + $d}] -max [expr {$h + $d}] |
|---|
| 2404 | } |
|---|
| 2405 | } |
|---|
| 2406 | bind . <Key-Up> "ScanZoom $box %K .1" |
|---|
| 2407 | bind . <Key-Left> "ScanZoom $box %K .1" |
|---|
| 2408 | bind . <Key-Right> "ScanZoom $box %K .1" |
|---|
| 2409 | bind . <Key-Down> "ScanZoom $box %K .1" |
|---|
| 2410 | bind . <Control-Key-Up> "ScanZoom $box %K 1.0" |
|---|
| 2411 | bind . <Control-Key-Left> "ScanZoom $box %K 1.0" |
|---|
| 2412 | bind . <Control-Key-Right> "ScanZoom $box %K 1.0" |
|---|
| 2413 | bind . <Control-Key-Down> "ScanZoom $box %K 1.0" |
|---|
| 2414 | # seems to be needed in OSX |
|---|
| 2415 | update |
|---|
| 2416 | wm geom . [winfo reqwidth .]x[winfo reqheight .] |
|---|
| 2417 | # |
|---|
| 2418 | updateifnew |
|---|
| 2419 | donewaitmsg |
|---|
| 2420 | trace variable peakinfo w plotdataupdate |
|---|
