Changeset 1166 for trunk/Geo_Viewer.tcl
- Timestamp:
- Aug 17, 2011 6:17:04 PM (10 years ago)
- File:
-
- 1 edited
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trunk/Geo_Viewer.tcl
r1025 r1166 47 47 array set ::geo_bonds "" 48 48 set ::geo_alist "" 49 set ::geo_filterval 5.00 49 50 } 50 51 … … 60 61 set angle_total -1 61 62 63 set ::geo_phase_list {} 64 catch {unset ::geo_angles} 65 catch {unset ::geo_bonds} 62 66 array set ::geo_bonds "" 63 67 array set ::geo_angles "" 64 68 array set ::geo_angle_keys "" 69 65 70 66 71 while {[gets $fh line] >= 0} { … … 143 148 Geo_Read $root.disagl 144 149 donewait 150 if {[llength $::geo_phase_list] == 0} { 151 MyMessageBox -parent . -title "DISAGL Problem" \ 152 -message "No output found in DISAGL output. Is something wrong with DISAGL settings or this .EXP file?" \ 153 -icon error 154 return 155 } 145 156 set mcb .maincontrolbox 146 157 catch {toplevel $mcb} … … 175 186 eval tk_optionMenu $sc.phase ::geo_entryvar(phase) $::geo_phase_list 176 187 label $sc.atom1 -text "Atom Type" 188 label $sc.filterlab -text "Dmax Filter" 189 entry $sc.filterval -textvariable ::geo_filterval 190 $sc.filterval config -width 6 177 191 #button $sc.engage -text "Print Info" -command Geo_Fill_Display 178 192 grid $sc.phlabel -row 0 -column 0 179 grid $sc.phase -row 0 -column 1 180 grid $sc.atom1 -column 0 -row 1 193 grid $sc.phase -row 0 -column 1 194 grid $sc.atom1 -row 1 -column 0 195 grid $sc.filterlab -row 2 -column 0 196 grid $sc.filterval -row 2 -column 1 181 197 182 198 label $as.atom -text "Choose Atom(s)" … … 270 286 label $top.toplabel1 -text "Atom 2" -width 8 271 287 label $top.toplabel2 -text "symm" -width 8 272 label $top.toplabel3 -text "Distance" -width 8288 label $top.toplabel3 -text "Distance" -width 10 273 289 label $top.toplabel4 -text "Angle" 274 290 # grid $top.toplabel0 -column 0 -row 0 … … 293 309 set symlist {} 294 310 incr rownum 311 if {[string trim $::geo_filterval] == ""} {set ::geo_filterval 5.00} 295 312 foreach j $slist { 296 lappend keylist [lindex $j 10] 297 lappend atmlist [lindex $j 6] 298 lappend symlist [lindex $j 9] 299 label $::geo_side.atom1${bondnum} -text [lindex $j 5] -width 8 300 label $::geo_main.atom2${bondnum} -text [lindex $j 6] -width 8 301 label $::geo_main.atom2symm${bondnum} -text [lindex $j 9] -width 8 302 label $::geo_main.bonddist${bondnum} -text [lindex $j 7] -width 8 303 304 grid $::geo_side.atom1${bondnum} -row $rownum -column 0 305 grid $::geo_main.atom2${bondnum} -row $rownum -column 0 306 grid $::geo_main.atom2symm${bondnum} -row $rownum -column 1 307 grid $::geo_main.bonddist${bondnum} -row $rownum -column 2 308 309 set key [lindex $j 10] 310 set atom [lindex $j 1] 311 set phase [lindex $j 0] 312 313 314 foreach k $keylist { 315 316 if {$key != $k} { 317 if {[array name ::geo_angles "$phase,$key,$atom,$k"] != ""} { 318 label $::geo_main.$counter -text [lindex $::geo_angles($phase,$key,$atom,$k) 7] 319 grid $::geo_main.$counter -row $rownum -column $colnum -padx 5 320 incr colnum 321 incr counter 322 } elseif {[array name ::geo_angles "$phase,$k,$atom,$key"] != ""} { 323 label $::geo_main.$counter -text [lindex $::geo_angles($phase,$k,$atom,$key) 7] 324 grid $::geo_main.$counter -row $rownum -column $colnum -padx 5 325 326 incr colnum 327 incr counter 313 if {[lindex $j 7] <= $::geo_filterval} { 314 lappend keylist [lindex $j 10] 315 lappend atmlist [lindex $j 6] 316 lappend symlist [lindex $j 9] 317 label $::geo_side.atom1${bondnum} -text [lindex $j 5] -width 8 318 label $::geo_main.atom2${bondnum} -text [lindex $j 6] -width 8 319 label $::geo_main.atom2symm${bondnum} -text [lindex $j 9] -width 8 320 set bonddist [lindex $j 7] 321 set bondesd [lindex $j 8] 322 set bondentry [formatSU $bonddist $bondesd] 323 label $::geo_main.bonddist${bondnum} -text $bondentry -width 10 324 325 grid $::geo_side.atom1${bondnum} -row $rownum -column 0 326 grid $::geo_main.atom2${bondnum} -row $rownum -column 0 327 grid $::geo_main.atom2symm${bondnum} -row $rownum -column 1 328 grid $::geo_main.bonddist${bondnum} -row $rownum -column 2 329 330 set key [lindex $j 10] 331 set atom [lindex $j 1] 332 set phase [lindex $j 0] 333 334 335 foreach k $keylist { 336 337 if {$key != $k} { 338 # search for atom 1 - central atom - atom 2 angle. 339 if {[array name ::geo_angles "$phase,$key,$atom,$k"] != ""} { 340 set ang [lindex $::geo_angles($phase,$key,$atom,$k) 7] 341 set angesd [lindex $::geo_angles($phase,$key,$atom,$k) 8] 342 set angentry [formatSU $ang $angesd] 343 label $::geo_main.$counter -text $angentry 344 # label $::geo_main.$counter -text [lindex $::geo_angles($phase,$key,$atom,$k) 7] 345 grid $::geo_main.$counter -row $rownum -column $colnum -padx 5 346 incr colnum 347 incr counter 348 # search for atom 2 - central atom - atom 1 angle. 349 } elseif {[array name ::geo_angles "$phase,$k,$atom,$key"] != ""} { 350 set ang [lindex $::geo_angles($phase,$k,$atom,$key) 7] 351 set angesd [lindex $::geo_angles($phase,$k,$atom,$key) 8] 352 set angentry [formatSU $ang $angesd] 353 label $::geo_main.$counter -text $angentry 354 # label $::geo_main.$counter -text [lindex $::geo_angles($phase,$k,$atom,$key) 7] 355 grid $::geo_main.$counter -row $rownum -column $colnum -padx 5 356 357 incr colnum 358 incr counter 359 } 360 } 328 361 } 329 330 }331 }332 362 incr bondnum 333 incr rownum363 incr rownum 334 364 set colnum 3 335 365 } 336 366 } 337 367 set colnum 3
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