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source: branches/sandbox/distrest.tcl @ 1006

Last change on this file since 1006 was 1006, checked in by chlake, 12 years ago
Fixed refresh problems after leaving Restraint Editor Window
File size: 27.6 KB

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5	# code for distance restraints (soft constraints)
6	proc DisplayDistanceRestraints {} {
7	global expcons
8	eval destroy [winfo children $expcons(distmaster)]
9
10	set leftfr $expcons(distmaster).f1
11	set rightfr $expcons(distmaster).f2
12
13	grid [frame $leftfr -bd 2 -relief groove] -column 0 -row 0 \
14	-sticky nsew
15	grid [frame $rightfr -bd 2 -relief groove] -column 1 -row 0 \
16	-sticky nsew
17
18	grid rowconfigure $expcons(distmaster) 0 -weight 1
19	grid columnconfigure $expcons(distmaster) 1 -weight 1
20
21
22	# Pick Phase to be Evaluated **********************************************
23	label $leftfr.phlabel -text Phase
24	set ::sr_phaselist $::expmap(phaselist)
25	eval tk_optionMenu $leftfr.phase sr_entryvar(softphase) $::sr_phaselist
26	grid $leftfr.phlabel -column 0 -row 0
27	grid $leftfr.phase -column 1 -row 0
28	#**************************************************************************
29
30	# Run Disagl Commands *****************************************************
31	button $leftfr.disagl -text "Refresh Disagl"
32	grid $leftfr.disagl -column 1 -row 1
33	#**************************************************************************
34
35	grid [label $leftfr.lweight -text "Restraint Weight"] -column 0 -row 2 -sticky sw
36	grid [entry $leftfr.weight -width 8 -textvariable entryvar(distrestweight)] -column 1 -row 2 -sticky sw
37	set ::entrycmd(distrestweight) "SoftConst weight"
38	set ::entrycmd(trace) 0
39	set ::entryvar(distrestweight) [SoftConst weight]
40	set ::entrycmd(trace) 1
41	grid [button $leftfr.edit -text "Edit Distance Restraints" -command SR_TEST] -column 0 -row 3 \
42	-sticky sw -columnspan 2
43
44
45	foreach {top main side lbl} [MakeScrollTable $rightfr] {}
46
47	set atom1_state 1
48	set atom2_state 1
49
50	button $top.alabel1 -text "Atom 1" -width 6 -anchor center \
51	-command "SR_Sort atom1 $main $top.alabel1 $top.alabel2 {}"
52
53	button $top.alabel2 -text "Atom 2" -width 6 -anchor center \
54	-command "SR_Sort atom2 $main $top.alabel1 $top.alabel2 {}"
55
56	label $top.rlabel1 -text "Restraint" -width 9 -anchor center
57	label $top.rlabel2 -text "esd" -width 9 -anchor center
58
59	grid $top.alabel1 -column 1 -row 2 -padx 3
60	grid $top.alabel2 -column 2 -row 2 -padx 3
61	grid $top.rlabel1 -column 4 -row 2
62	grid $top.rlabel2 -column 5 -row 2
63
64	set ::sr_rb ""
65	SR_Fill_Display $main
66	ResizeScrollTable $rightfr
67	}
68
69
70
71	#package require Tk
72	#source c:/gsas/expgui/readexp.tcl
73	#source c:/gsas/expgui/gsascmds.tcl
74
75
76
77
78
79	#*********************************************************************************************
80	#Read Disangle File and Create Bond List (sr_bond_list)**************************************************************************
81	#*********************************************************************************************
82	proc SR_Read_Distances {filename} {
83	# initialiaze
84	catch {unset ::sr_lookuplist1}
85	catch {unset ::sr_lookuplist2}
86	# catch {unset ::sr_restraintdist}
87	# catch {unset ::sr_restraintesd}
88	set ::sr_bond_list ""
89	set ::sr_key_list ""
90
91	#::sr_bond_list 0 - Phase Number
92	# 1, 2 - Atom 1 number, Atom 2 number
93	# 3, 4 - symmetry information
94	# 5, 6, 7 - cell translations
95	# 8 - bond distance
96	# 9, 10 - atom types
97	# 11, 12 - atom labels
98	# 13 - bond id key
99
100
101	# switch to run disagl here someday
102	if {[file exists $filename]} {
103	puts "$filename from [pwd] is opened"
104	set fh [open $filename r]
105	# puts $fh
106	} else {
107	puts "$filename not found in directory [pwd]"
108	}
109	# read in the file
110	set bond_totals -1
111	while {[gets $fh line] >= 0} {
112	if {[lindex $line 2] == 0} {
113	incr bond_totals
114	set bond_dist_array($bond_totals) $line
115	#puts "$bond_dist_array($bond_totals)"
116	}
117	}
118	#puts "there are [phaseinfo 1 natoms] atoms in the file"
119	#puts "$bond_totals bond distances have been read from the file"
120	close $fh
121
122	#create initial parameter for implimentation of soft restraints
123	catch (unset initsoftpar)
124	set x 0
125
126	#set ::sr_bond_list ""
127	while {$x < $bond_totals} {
128
129	#phase number (0)
130	set initsoftpar($x) [lindex $bond_dist_array($x) 1]
131
132	#atom number 1 (1)
133	lappend initsoftpar($x) [lindex $bond_dist_array($x) 5]
134
135	#atom number 2 (2)
136	lappend initsoftpar($x) [lindex $bond_dist_array($x) 6]
137
138	#extract symmetry information (3, 4)
139	set temp [lindex $bond_dist_array($x) 7]
140	lappend initsoftpar($x) [expr abs($temp) % 100 * abs($temp) / $temp]
141	lappend initsoftpar($x) [expr abs($temp)/100]
142
143	#extract unit cell translations (5, 6, 7)
144	lappend initsoftpar($x) [expr [string index [lindex $bond_dist_array($x) 8] 0] - 5]
145	lappend initsoftpar($x) [expr [string index [lindex $bond_dist_array($x) 8] 1] - 5]
146	lappend initsoftpar($x) [expr [string index [lindex $bond_dist_array($x) 8] 2] - 5]
147
148	#create bond ID code
149	set t2 [string map {" " ""} [set t1 $initsoftpar($x)]]
150
151	set z [info exists ::sr_restraintdist($t2)]
152	if {$z == 0} {
153	set ::sr_restraintdist($t2) ""
154	set ::sr_restraintesd($t2) ""
155	}
156
157	#extract bond distance
158	lappend initsoftpar($x) [lindex $bond_dist_array($x) 3]
159
160	#extract atom type and labels
161	set num1 [lindex $bond_dist_array($x) 5]
162	set num2 [lindex $bond_dist_array($x) 6]
163	set type1 [atominfo 1 [lindex $bond_dist_array($x) 5] type]
164	set type1 [lindex [split $type1 {+-}] 0]
165	set type2 [atominfo 1 [lindex $bond_dist_array($x) 6] type]
166	set type2 [lindex [split $type2 {+-}] 0]
167	lappend initsoftpar($x) $type1
168	lappend initsoftpar($x) $type2
169
170	lappend initsoftpar($x) [atominfo 1 [lindex $bond_dist_array($x) 5] label]
171	lappend initsoftpar($x) [atominfo 1 [lindex $bond_dist_array($x) 6] label]
172
173	#puts "$initsoftpar($x)"
174	#set atom types into array
175	lappend ::sr_lookuplist1($type1) $x
176	lappend ::sr_lookuplist2($type2) $x
177
178	#add bond code to list element and key list
179	lappend initsoftpar($x) $t2
180	lappend ::sr_key_list $t2
181
182	#create master list of bonds
183	lappend ::sr_bond_list $initsoftpar($x)
184
185	incr x
186	}
187	}
188
189	#**************************************************************************************
190	# Procedure to sort soft restraints ---------------------------------------------
191	#**************************************************************************************
192	proc SR_Sort {whichbutton main alabel1 alabel2 dlabel1} {
193	# reset all button labels
194	$alabel1 config -text "Atom 1"
195	$alabel2 config -text "Atom 2"
196	if {$dlabel1 != ""} {$dlabel1 config -text "Distance"}
197
198	if {$whichbutton == "atom1"} {
199	if {$::sr_atom1_button == 1} {
200	set sr_prsort [lsort -integer -decreasing -index 1 $::sr_bond_list]
201
202	$alabel1 config -text "Atom 1 \u2193"
203	} else {
204	set sr_prsort [lsort -integer -increasing -index 1 $::sr_bond_list]
205	$alabel1 config -text "Atom 1 \u2191"
206	}
207	set x [expr $::sr_atom1_button * -1]
208	set ::sr_atom1_button $x
209	#puts $::sr_atom1_button
210	} elseif {$whichbutton == "atom2"} {
211	if {$::sr_atom2_button == 1} {
212	set sr_prsort [lsort -integer -decreasing -index 2 $::sr_bond_list]
213	$alabel2 config -text "Atom 2 \u2193"
214	} else {
215	set sr_prsort [lsort -integer -increasing -index 2 $::sr_bond_list]
216	$alabel2 config -text "Atom 2 \u2191"
217	}
218	set x [expr $::sr_atom2_button * -1]
219	set ::sr_atom2_button $x
220	} else {
221	if {$::sr_distance_button == 1} {
222	puts "distance"
223	set sr_prsort [lsort -increasing -index 8 $::sr_bond_list]
224	$dlabel1 config -text "Distance \u2193"
225	} else {
226	set sr_prsort [lsort -decreasing -index 8 $::sr_bond_list]
227	$dlabel1 config -text "Distance \u2191"
228	}
229	set x [expr $::sr_distance_button * -1]
230	set ::sr_distance_button $x
231	}
232	set ::sr_bond_list $sr_prsort
233	SR_Fill_Display $main
234	}
235	#*********************************************************************************
236	#Procedure to set up soft display ************************************************
237	#*********************************************************************************
238
239	proc SR_Display {args} {
240	#global rprint
241	destroy .mainrestraintbox.sr_rvaluebox
242	set ::sr_rb .mainrestraintbox.sr_rvaluebox
243	frame $::sr_rb
244	pack $::sr_rb -side top -fill both -expand 1
245
246	foreach {::sr_top main side lbl} [MakeScrollTable $::sr_rb] {}
247	set ::contraintmainbox $main
248
249	button $::sr_top.alabel1 -text "Atom 1 " \
250	-command "SR_Sort atom1 $main $::sr_top.alabel1 $::sr_top.alabel2 $::sr_top.dlabel1"
251	button $::sr_top.alabel2 -text "Atom 2 " \
252	-command "SR_Sort atom2 $main $::sr_top.alabel1 $::sr_top.alabel2 $::sr_top.dlabel1"
253	button $::sr_top.dlabel1 -text "Distance " \
254	-command "SR_Sort distance $main $::sr_top.alabel1 $::sr_top.alabel2 $::sr_top.dlabel1"
255
256	grid $::sr_top.alabel1 -column 1 -row 2
257	grid $::sr_top.alabel2 -column 2 -row 2
258	grid $::sr_top.dlabel1 -column 3 -row 2
259
260	label $::sr_top.rlabel1 -text "Restraint"
261	label $::sr_top.rlabel2 -text "esd"
262	grid $::sr_top.rlabel1 -column 4 -row 2 -padx 20
263	grid $::sr_top.rlabel2 -column 5 -row 2 -padx 20
264
265
266	button $::sr_top.rcon1 -text "Check All" -width 10 -command {
267	set ::sr_checkall 1
268	SR_Set_All_Check_Buttons
269	grid forget $::sr_top.rcon1
270	grid $::sr_top.rcon2 -column 6 -row 2 -padx 5
271	}
272
273	button $::sr_top.rcon2 -text "Clear All" -width 10 -command {
274	set ::sr_checkall 0
275	SR_Set_All_Check_Buttons
276	grid forget $::sr_top.rcon2
277	grid $::sr_top.rcon1 -column 6 -row 2 -padx 5
278	}
279
280	grid $::sr_top.rcon1 -column 6 -row 2 -padx 5
281
282	#SR_Sort atom1 $main
283	SR_Fill_Display $main
284	}
285
286	#*****************************************************************************************
287	#Procedure to fill in sorted Restraint and esd data **************************************
288	#*****************************************************************************************
289	proc SR_Fill_Display {main args} {
290	eval destroy [winfo children $main]
291	set choice $::sr_entryvar(choicenum)
292	set atomreq1 $::sr_entryvar(softatom1)
293	set atomreq2 $::sr_entryvar(softatom2)
294	set phasereq $::sr_entryvar(softphase)
295	set mode [string match "edit" $::sr_display_mode]
296
297	set len [llength $::sr_bond_list]
298	set rownum 0
299	for {set i 0} {$i <= $len} {incr i} {
300	set rprint [lindex $::sr_bond_list $i]
301	set atomid1 [lindex $rprint 9]
302	set atomid2 [lindex $rprint 10]
303	if {$::sr_entryvar(softphase) == [lindex $rprint 0]} {
304	if {([lindex $rprint 8] >= $::sr_dminvalue \|\| [lindex $rprint 8] == "?.???") && ([lindex $rprint 8] <= $::sr_dmaxvalue \|\| [lindex $rprint 8] == "?.???")} {
305	if {$atomreq1 == "" \|\| $atomreq1 == "all" \|\| $atomreq1 == $atomid1} {
306	if {$atomreq2 == "" \|\| $atomreq2 == "all" \|\| $atomreq2 == $atomid2} {
307	if {$choice == 0 \|\| ($choice == 1 && [string trim $::sr_restraintdist([lindex $rprint 13])] != "") \
308	\|\| ($choice == 2 && [string trim $::sr_restraintdist([lindex $rprint 13])] == "") } {
309	label $main.ratom1$i -text [lindex $rprint 11] -justify center -anchor center
310	label $main.ratom2$i -text [lindex $rprint 12] -justify center -anchor center
311	if {$mode} {
312	label $main.rdistance$i -text [lindex $rprint 8] -justify center -anchor center
313	entry $main.restraint$i -width 8 -textvariable ::sr_restraintdist([lindex $rprint 13]) -takefocus 1
314	bind $main.restraint$i <KeyRelease> {SR_Validate_Soft %W distance}
315	entry $main.restesd$i -width 8 -textvariable ::sr_restraintesd([lindex $rprint 13]) -takefocus 1
316	bind $main.restesd$i <KeyRelease> {SR_Validate_Soft %W esd}
317	checkbutton $main.sr_crestraint$i -variable ::sr_crestraint([lindex $rprint 13])
318	} else {
319	label $main.restraint$i -width 8 -textvariable ::sr_restraintdist([lindex $rprint 13]) -takefocus 1
320	label $main.restesd$i -width 8 -textvariable ::sr_restraintesd([lindex $rprint 13]) -takefocus 1
321	}
322	incr rownum
323	grid $main.ratom1$i -column 1 -row $rownum
324	grid $main.ratom2$i -column 2 -row $rownum
325	if {$mode} {
326	grid $main.rdistance$i -column 3 -row $rownum
327	grid $main.sr_crestraint$i -column 6 -row $rownum
328	$main.ratom1$i conf -width 8
329	$main.ratom2$i conf -width 8
330	$main.rdistance$i conf -width 8
331	bind $main.restraint$i <ButtonPress> {SR_Set_Rval %W}
332	}
333	grid $main.restraint$i -column 4 -row $rownum
334	grid $main.restesd$i -column 5 -row $rownum
335	}
336	}
337	}
338	}
339	}
340	}
341
342	bind $::sr_rb <Configure> {ResizeScrollTable $::sr_rb}
343	}
344	#****************************************************************************
345	#Procedure for updating sr_rvalue and sr_resd Boxes *******************************
346	#****************************************************************************
347	proc SR_Set_Rval {window} {
348	set ::sr_rvalue [$window get]
349	set ::sr_resd [[regsub ".f.restraint" $window ".f.restesd"] get]
350	}
351
352	#****************************************************************************
353	#Error Checking Procedures for Entry Boxes **********************************
354	#****************************************************************************
355
356	proc SR_Validate_Num {val1} {
357	# is it a valid number?
358	if {[string trim $val1] != ""} {
359	expr $val1
360	if {$val1 < 0} {error}
361	}
362	}
363
364	proc SR_Validate_Soft {win type} {
365	set val [$win get]
366	if {[catch {
367	SR_Validate_Num $val
368	}]} {
369	# error on validation
370	$win config -fg red
371	$::srcb3.rbutton3 config -bg red -text "Invalid Restraints"
372	set ::sr_error 1
373	} else {
374	# valid value
375	$win config -fg black
376	$::srcb3.rbutton3 config -bg green -text "Save Restraints to EXP File"
377	set ::sr_error 0
378	}
379	}
380
381	#**************************************************************************************
382	#Procedure to load current restraints, flag presetraints and build restraint only list
383	#**************************************************************************************
384	proc SR_Load_Restraints {args} {
385	set temp_res [SoftConst restraintlist]
386	set lenr [llength $temp_res]
387
388	#for {set i 0} {$i < $lenr} {incr i} {
389	# set temp_res1 [lindex $temp_res $i]
390	#}
391	foreach temp_res1 $temp_res {
392	set t1 "[lindex $temp_res1 0] [lindex $temp_res1 1] [lindex $temp_res1 2] \
393	[lindex $temp_res1 3] [lindex $temp_res1 4] [lindex $temp_res1 5] \
394	[lindex $temp_res1 6] [lindex $temp_res1 7]"
395	set t2 [string map {" " ""} $t1]
396
397	set test [lsearch -exact $::sr_key_list $t2]
398
399	if {$test == -1} {
400	set new_restraint ""
401	set type1 [atominfo 1 [lindex $temp_res1 1] type]
402	set type1 [lindex [split $type1 {+-}] 0]
403	set type2 [atominfo 1 [lindex $temp_res1 2] type]
404	set type2 [lindex [split $type2 {+-}] 0]
405
406	lappend new_restraint [lindex $temp_res1 0] [lindex $temp_res1 1] \
407	[lindex $temp_res1 2] [lindex $temp_res1 3] [lindex $temp_res1 4] \
408	[lindex $temp_res1 5] [lindex $temp_res1 6] [lindex $temp_res1 7] \
409	"?.???" $type1 $type2 \
410	[atominfo 1 [lindex $temp_res1 1] label] [atominfo 1 [lindex $temp_res1 2] label] \
411	$t2
412	set x [llength $::sr_bond_list]
413	lappend ::sr_lookuplist1($type1) $x
414	lappend ::sr_lookuplist2($type2) $x
415	lappend ::sr_bond_list $new_restraint
416	}
417	set ::sr_restraintdist($t2) [lindex $temp_res1 8]
418	set ::sr_restraintesd($t2) [lindex $temp_res1 9]
419
420
421
422	# if $t2 not in ::sr_bond_list need to add to sr_bond_list and ::sr_lookuplist1/2
423	}
424	}
425
426
427	#*************************************************************************
428	#write soft restraints to file *******************************************
429	#*************************************************************************
430	proc SR_Write_Restraints { } {
431	if {$::sr_error == 0} {
432	set sr_write ""
433	set new_list ""
434	set len [llength $::sr_bond_list]
435	set ::sr_key_list ""
436	for {set i 0} {$i <= [expr $len-1]} {incr i} {
437	set temp [lindex $::sr_bond_list $i]
438	if {[string trim $::sr_restraintdist([lindex $temp 13])] != ""} {
439	set softrest "[lindex $temp 0] [lindex $temp 1] \
440	[lindex $temp 2] [lindex $temp 3] [lindex $temp 4] \
441	[lindex $temp 5] [lindex $temp 6] [lindex $temp 7]\
442	$::sr_restraintdist([lindex $temp 13])\
443	$::sr_restraintesd([lindex $temp 13])"
444	lappend sr_write $softrest
445	lappend new_list $temp
446
447	} else {
448	unset ::sr_restraintdist([lindex $temp 13])
449	unset ::sr_restraintesd([lindex $temp 13])
450	}
451	}
452	puts $sr_write
453	# put the entire restraint list back into the .EXP file
454	SoftConst restraintlist set $sr_write
455	set ::sr_bond_list $new_list
456	# indicate a change to the .EXP file
457	incr ::expgui(changed)
458	# close the window and return access to main window
459	destroy .mainrestraintbox
460	set ::sr_display_mode noedit
461	afterputontop
462	DisplayDistanceRestraints
463	} else {
464	bell
465	#puts "invalid restaint / esd. Save aborted"
466	}
467	}
468
469	#*********************************************************************************
470	#Procedure to update restraints *************************************************
471	#*********************************************************************************
472
473	proc SR_Update_Restraints {args} {
474	foreach i [array names ::sr_crestraint] {
475	if {$::sr_crestraint($i) == 1} {
476	#puts "::sr_restraintdist($i) $::sr_rvalue"
477	set ::sr_restraintdist($i) $::sr_rvalue
478	set ::sr_restraintesd($i) $::sr_resd
479	}
480	}
481	}
482
483	#*******************************************************************************
484	#Procedure to delete restraints ************************************************
485	#*******************************************************************************
486
487	proc SR_Delete_Restraints {args} {
488	foreach i [array names ::sr_crestraint] {
489	if {$::sr_crestraint($i) == 1} {
490	set ::sr_restraintdist($i) ""
491	set ::sr_restraintesd($i) ""
492	}
493	}
494	}
495
496	#*********************************************************************************
497	#set flag for restraint update ***************************************************
498	#*********************************************************************************
499	proc SR_Set_All_Check_Buttons { } {
500	# loop over all widgets in main frame
501	foreach w [winfo children $::contraintmainbox] {
502	# pick out checkboxes which have crest
503	if {[string first crest $w] != -1} {
504	$w deselect
505	if {$::sr_checkall} {
506	$w invoke
507	}
508	}
509	}
510	}
511
512	#*********************************************************************************
513	#Main Program Begin***************************************************************
514	#*********************************************************************************
515	proc SR_Main_Editor {args} {
516
517	catch {destroy .mainrestraintbox}
518	set mrb .mainrestraintbox
519	toplevel $mrb
520	#pack $mrb -side top
521	wm title $mrb "Soft Restraint Control Panel"
522	#wm geometry $mrb 415x500+10+10
523	#wm geometry $mrb {}
524	set srcb1 $mrb.srconbox1
525	set srcb2 $mrb.srconbox2
526	set ::srcb3 $mrb.srconbox3
527	frame $srcb1 -bd 2 -relief groove -pady 5
528	frame $srcb2 -bd 2 -relief groove -pady 5
529	frame $::srcb3 -bd 2 -relief groove -pady 5
530	pack $srcb1 -side top -anchor w -fill x
531	pack $srcb2 -side top -anchor w -fill x
532	pack $::srcb3 -side bottom -anchor w -fill x
533
534	label $srcb1.atomlabel1 -text "Atom 1 Filter"
535	label $srcb1.atomlabel2 -text "Atom 2 Filter"
536	label $srcb1.dminlabel -text "Dmin"
537	label $srcb1.dmaxlabel -text "Dmax"
538	label $srcb2.restlabel -text "Restraint Value" -width 16 -anchor w
539	label $srcb2.restlabelesd -text "esd"
540	eval tk_optionMenu $srcb1.atom1 ::sr_entryvar(softatom1) "[lsort [array names ::sr_lookuplist1]] all"
541	eval tk_optionMenu $srcb1.atom2 ::sr_entryvar(softatom2) "[lsort [array names ::sr_lookuplist2]] all"
542
543
544	entry $srcb1.sr_dminvalue -width 8 -textvariable ::sr_dminvalue -takefocus 1
545	entry $srcb1.sr_dmaxvalue -width 8 -textvariable ::sr_dmaxvalue -takefocus 1
546	entry $srcb2.sr_rvalue -width 8 -textvariable ::sr_rvalue -takefocus 1
547	entry $srcb2.sr_resd -width 8 -textvariable ::sr_resd -takefocus 1
548
549	bind $srcb1.sr_dminvalue <KeyRelease> {SR_Validate_Soft %W dmin}
550	bind $srcb1.sr_dmaxvalue <KeyRelease> {SR_Validate_Soft %W dmax}
551	bind $srcb2.sr_rvalue <KeyRelease> {SR_Validate_Soft %W sr_rvalue}
552	bind $srcb2.sr_resd <KeyRelease> {SR_Validate_Soft %W sr_resd}
553
554	button $srcb1.recalc -text "Filter" -bd 6 -command {SR_Display}
555	button $srcb2.rbutton1 -text "check update" -command {SR_Update_Restraints}
556	button $srcb2.rbutton2 -text "check remove" -command {SR_Delete_Restraints}
557	button $::srcb3.rbutton3 -text "Save Restraints to EXP File" -bd 6 -bg green -command {SR_Write_Restraints}
558	button $::srcb3.rbutton4 -text "Cancel" -command {destroy .mainrestraintbox
559	afterputontop
560	SR_Rest_Only
561	DisplayDistanceRestraints}
562	wm protocol .mainrestraintbox WM_DELETE_WINDOW {destroy .mainrestraintbox
563	afterputontop
564	SR_Rest_Only
565	DisplayDistanceRestraints}
566
567	grid $srcb1.atomlabel1 -column 1 -row 0
568	grid $srcb1.atom1 -column 2 -row 0
569	$srcb1.atom1 conf -width 2
570	grid $srcb1.atomlabel2 -column 1 -row 1
571	grid $srcb1.atom2 -column 2 -row 1
572	$srcb1.atom2 conf -width 2
573	grid $srcb1.recalc -column 4 -row 2 -padx 5
574	$srcb1.recalc conf -width 7
575
576	grid $srcb1.dminlabel -column 3 -row 0
577	grid $srcb1.sr_dminvalue -column 4 -row 0
578	grid $srcb1.dmaxlabel -column 3 -row 1
579	grid $srcb1.sr_dmaxvalue -column 4 -row 1
580
581
582	set choice {"Show All Bonds" "Restrained Bonds" "Unrestrained Bonds"}
583	set ::sr_entryvar(choice) "Show All Bonds"
584
585	set m1 [eval tk_optionMenu $srcb1.rcon3 sr_entryvar(choice) $choice]
586	# set up a variable to track menu choices by number. Do this by adding a command
587	# to each item in the option menu
588	foreach i {0 1 2} {
589	$m1 entryconfig $i -command "set ::sr_entryvar(choicenum) $i"
590	}
591	grid $srcb1.rcon3 -column 1 -row 2 -padx 5
592	$srcb1.rcon3 config -width 23
593	grid configure $srcb1.rcon3 -columnspan 2
594
595	grid $srcb2.restlabel -column 0 -row 3 -sticky w
596	grid $srcb2.sr_rvalue -column 1 -row 3
597	grid $srcb2.restlabelesd -column 2 -row 3
598	grid $srcb2.sr_resd -column 3 -row 3
599	grid $srcb2.rbutton1 -column 4 -row 3 -padx 5
600	grid $srcb2.rbutton2 -column 5 -row 3 -padx 5
601
602	grid $::srcb3.rbutton3 -column 0 -row 0
603	grid $::srcb3.rbutton4 -column 0 -row 1 -pady 5
604
605
606
607	SR_Display
608
609	foreach item [trace vinfo ::sr_entryvar(softatom1)] {
610	eval trace vdelete ::sr_entryvar(softatom1) $item
611	}
612	trace variable ::sr_entryvar(softatom1) w SR_Display
613
614	foreach item [trace vinfo ::sr_entryvar(softatom2)] {
615	eval trace vdelete ::sr_entryvar(softatom2) $item
616	}
617	trace variable ::sr_entryvar(softatom2) w SR_Display
618
619	foreach item [trace vinfo ::sr_entryvar(choicenum)] {
620	eval trace vdelete ::sr_entryvar(choicenum) $item
621	}
622	trace variable ::sr_entryvar(choicenum) w SR_Display
623
624	foreach item [trace vinfo ::sr_entryvar(softphase)] {
625	eval trace vdelete ::sr_entryvar(softphase) $item
626	}
627	#trace variable ::sr_entryvar(softphase) w SR_Display
628	putontop $mrb
629
630	#list of global variables and procedures
631
632	#::sr_lookuplist1
633	#::sr_lookuplist2
634	#::sr_rb
635	#::sr_top
636	#::sr_checkall
637	#::sr_entryvar(choicenum)
638	#::sr_entryvar(softatom1)
639	#::sr_entryvar(softatom2)
640	#::sr_entryvar(softphase)
641	#::sr_dminvalue
642	#::sr_dmaxvalue
643	#::sr_restraintdist
644	#::sr_restraintesd
645	#::sr_rvalue
646	#::sr_resd
647	#::srcb4.rbutton3
648	#::sr_crestraint
649	#::sr_phaselist
650	#::sr_bond_list
651
652	#SR_Read_Distances
653	#SR_Make_ScrollTable
654	#SR_Resize_Scroll_Table
655	#SR_Display
656	#SR_Set_Rval
657	#SR_Validate_Num
658	#SR_Load_Restraints
659	#SR_Write_Restraints
660	#SR_Update_Restraints
661	#SR_Delete_Restraints
662	#SR_Set_All_Check_Buttons
663	#SR_Build
664
665	}
666	#************************************************************************
667	#Procedure to Initialize variables ***************************************
668	#*************************************************************************
669	proc SR_Initialize {} {
670	catch {unset ::sr_restraintdist}
671	catch {unset ::sr_restraintesd}
672
673	set ::sr_atom1_button 1
674	set ::sr_atom2_button 1
675	set ::sr_distance_button 1
676	set ::sr_entryvar(choicenum) 0
677	set ::sr_entryvar(softphase) "1"
678	set ::sr_entryvar(softatom1) "all"
679	set ::sr_entryvar(softatom2) "all"
680	set ::sr_phaselist $::expmap(phaselist)
681	set ::sr_error 0
682	set ::sr_bond_list ""
683	set ::sr_dminvalue 0
684	set ::sr_dmaxvalue 1000
685	SR_Rest_Only
686	}
687
688	proc SR_Rest_Only {} {
689	set ::sr_display_mode noedit
690	catch {unset ::sr_lookuplist1}
691	catch {unset ::sr_lookuplist2}
692	# catch {unset ::sr_restraintdist}
693	# catch {unset ::sr_restraintesd}
694	set ::sr_bond_list ""
695	set ::sr_key_list ""
696	SR_Load_Restraints
697	}
698
699
700
701	#expload TEST3.EXP
702	#mapexp
703	SR_Initialize
704	#SR_Read_Distances test2.disagl
705	#SR_Load_Restraints
706	#SR_Main_Editor
707	#SR_Load_Restraints
708
709
710
711
712	proc SR_TEST {} {
713	set ::sr_display_mode edit
714	SR_Read_Distances test2.disagl
715	SR_Load_Restraints
716	SR_Main_Editor
717	}
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