Context Navigation

source: branches/sandbox/rigid.tcl @ 1171

Last change on this file since 1171 was 1171, checked in by lake, 12 years ago
fixed the library issue
File size: 103.7 KB

Line
1	# Procedure list:
2	# RB_Import_Data_Type {args} determines types of input available for rigid body creation panel.
3	# RB_Load_RBdata {args} parses variables from ReadRigidBody
4	# RB_Load_Mapdata {phase bodnum mapnum} parses variables from ReadRigidBodyMapping
5	# RB_Control_Panel {panelnum args} builds notebook for rigid bodies
6	# RB_Create {args} builds rigid body create panel
7	# RB_Create_Cart {bodnum location args} creates cartesian coordinate frame in nbt window. (nbt = new body type)
8	# RB_Create_save {bodnum args} builds rigid body from nbt window
9	# RB_Delete_Body {bodnum location args} panel queries user confirm rigid body deletion
10	# RB_Delete_Body_Confirm {bodnum location args} deletes and unmaps rigid body with UnMapRigidBody and DeleteRigidBody
11	# RB_Populate {rb_notebook bodnum args} populates notebook pages with rigid body information
12	# RB_Map_New {bodnum args} adds new map for bodnum
13	# RB_VarNums determines (add) or removes (sub ##) rigid body variable numbers.
14	# RB_View_RMS {address args} prints RMS data from Fit Rigid Body on mapping panel
15	# RB_Choose_Atom {bodnum args} finds possible first atom for rigid body mapping
16	# RB_FitBody2Coords {bodnum menu} fits rigid body to coordinates.
17	# RB_PlotStrBody {bodnum menu} plots rigid body onto structure
18	# RB_Write_Map {args} writes mapping information with MapRigidBody
19	# RB_Atom_List {phase atomnum address bodnum args} returns a list of atoms in rigid body
20	# proc RB_ProcessPhase {bodnum args} activate / deactivate buttons on rigid body mapping panel
21	# RB_Unmap {bodnum args} writes panel for unmapping rigid body
22	# RB_unmap_delete {panel bodnum args} unmaps rigid body
23	# RB_Edit_Matrix {bodnum args} build edit matrix panel
24	# RB_Sort_Inc {bodnum dir args} sort routine for edit matrix panel (dir = inc or dec)
25	# RB_String_Reverse {string args} reverses the order or elements in a string
26	# RB_Matrix_Update {bodnum args} updates the information in the edit matrix panel
27	# proc RB_View_Parameters {phase x y args} not used at this time.
28	# proc GetImportFormats {} locates the file formats for rigid body creation panel not used at this time
29	# MakeRBPane {} called to initialize pane in notebook
30	# NewBodyTypeWindow build new rigid body save panel
31	# RB_Fixfrag_Load {args} build panel for generating rigid bodies from exp file
32	# RB_FixFragSaveCoord {args} build rigid body from information on rigid bodies from exp panel
33	# RB_FixStartAtom {phase gdisplay gcon2 args}
34	# RB_Atom_Fixlist {phase gdisplay}
35	# RB_Atom_Origin_Set {args}
36	# RB_Geom_Save {args}
37	# RB_Refine_Con {args} sets matrix to set refinement constrols
38	# RB_Variable_Clear {}
39	# RB_Con_But_Proc {addresses change args}
40	# RB_Con_Button {address args}
41	# RB_Var_Gen {varcount args}
42	# RB_Var_Assign {args} assigns variable numbers to refinement parameters
43	# RB_Ref_FlagEnable {phasenum bodnum mapnum var val args}
44	# RB_Var_Save {args}
45	# RB_TLS_Onoff {phasenum main bodnum mapnum}
46	# RB_Load_Vars {phasenum bodnum mapnum args}
47	# RB_VarSet {varin mulvarlist args}
48	# RB_New_RBnum {args}
49	# RB_CartesianTextFile {bodnum args}
50
51
52
53	# Important Global variable list:
54	# ::rbtypelist variable that contains RB file format types.
55	# ::rb_map(bodnum) number of times rigid body is mapped.
56	# ::rb_matrix_num(bodnum) number of matrices in rigid body.
57	# ::rb_mult(bodnum,matrixnum) multiplier for matrix.
58	# ::rb_damp(bodnum,matrixnum) damping factor for matrix multiplier.
59	# ::rb_var(bodnum,matrixnum) variable id for matrix multiplier.
60	# ::rb_coord_num(bodnum,matrixnum) number of coordinates associated with matrix.
61	# ::rb_coord(bodnum,matrixnum,coord) coordinate list
62	# ::rb_x(bodnum,matrixnum,coordnum) x coordinate
63	# ::rb_y(bodnum,matrixnum,coordnum) y coordinate
64	# ::rb_z(bodnum,matrixnum,coordnum) z coordinate
65	# ::rb_lbl(bodnum,matrixnum,coordnum) label for coordinate triplet
66	# ::rb_map_beginning(phase,bodnum,mapnum) first atom in list
67	# ::rb_map_origin(phase,bodnum,mapnum) origin of rigid body
68	# ::rb_map_euler(phase,bodnum,mapnum) euler angles of rigid body
69	# ::rb_map_positions(phase,bodnum,mapnum) positions
70	# ::rb_map_damping(phase,bodnum,mapnum) damping
71	# ::rb_map_tls(phase,bodnum,mapnum) tls
72	# ::rb_map_tls_var(phase,bodnum,mapnum) tls variable id number
73	# ::rb_map_tls_damp(phase,bodnum,mapnum) tls damping factor
74	# ::rb_notebook contains address of rigid body notebook
75	# ::rb_firstatom contains first atom on active rigid body. Must be gobal for variable has trace.
76	#$ ::rb_phase phase for active map
77
78	# debug code to load test files when run as an independent script
79	if {[array name expgui shell] == ""} {
80	lappend auto_path c:/gsas/expgui
81	package require Tk
82	package require BWidget
83	set expgui(debug) 1
84	#package require La
85	#namespace import La::*
86	source c:/gsas/sandboxexpgui/readexp.tcl
87	source c:/gsas/sandboxexpgui/gsascmds.tcl
88	# test code (package already loaded in expgui)
89	lappend auto_path [file dirname [info script]]
90	source C:/gsas/sandboxexpgui/rb.tcl
91	# puts beforeread
92	expload c:/crystals/expgui/rigid/rb6norb.exp
93	mapexp
94	# puts after
95	} else {
96	source [file join $expgui(scriptdir) rb.tcl]
97	}
98	package require La
99
100	# Procedure to determine possible RB file formats available
101
102	proc RB_Import_Data_Type {args} {
103	global expgui tcl_platform
104	# only needs to be done once
105	set ::rbtypelist ""
106
107	set files [glob -nocomplain [file join $expgui(scriptdir) rbimport_*.tcl]]
108	foreach filetype $files {
109	set temp [lindex [string map {_ " "} $filetype] 1]
110	lappend ::rbtypelist $temp
111	}
112	if {$::rbtypelist == ""} {lappend ::rbtypelist "no rigid body file types available"}
113	foreach filetype $::rbtypelist {
114	source $::expgui(scriptdir)/rbimport_$filetype
115	}
116	return $::rbtypelist
117	}
118
119	#global variables generated by RB_Load
120	#
121	#
122	# ::rb_map(bodnum) number of times rigid body is mapped.
123	# ::rb_matrix_num(bodnum) number of matrices in rigid body.
124	# ::rb_mult(bodnum,matrixnum) multiplier for matrix.
125	# ::rb_damp(bodnum,matrixnum) damping factor for matrix.
126	# ::rb_var(bodnum,matrixnum) variable for matrix.
127	# ::rb_coord_num(bodnum,matrixnum) number of coordinates associated with matrix.
128	# ::rb_coord(bodnum,matrixnum,coord) coordinates
129	# ::rb_x(bodnum,matrixnum,coordnum) x coordinate
130	# ::rb_y(bodnum,matrixnum,coordnum) y coordinate
131	# ::rb_z(bodnum,matrixnum,coordnum z coordinate
132	# ::rb_lbl(bodnum,matrixnum,coordnum label for coordinate triplet
133
134	proc RB_Load_RBdata {args} {
135	catch {unset ::rb}
136	#Loop over the rigid body types in EXP file
137	foreach bodnum [RigidBodyList] {
138	set rb($bodnum) [ReadRigidBody $bodnum]
139	#Set the number of times rigid body is mapped.
140	set ::rb_map($bodnum) [lindex $rb($bodnum) 0]
141	#define the matrices
142	set rb_mat [lindex $rb($bodnum) 1]
143	set ::rb_matrix_num($bodnum) [llength $rb_mat]
144	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
145	set temp [lindex $rb_mat [expr $matrixnum - 1]]
146	set ::rb_mult($bodnum,$matrixnum) [lindex $temp 0]
147	set ::rb_damp($bodnum,$matrixnum) [lindex $temp 1]
148	set ::rb_var($bodnum,$matrixnum) [lindex $temp 2]
149	if {$::rb_var($bodnum,$matrixnum) == 0} {
150	set ::rb_varcheck($bodnum,$matrixnum) 0
151	} else {
152	set ::rb_varcheck($bodnum,$matrixnum) 1
153	}
154	# puts "in RB_Load_RBdata ::rb_damp = $::rb_damp($bodnum,$matrixnum)"
155	set coords [lindex $temp 3]
156	set ::rb_coord_num($bodnum,$matrixnum) [llength $coords]
157	#load all coordniate information for matrix matrixnum
158	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,$matrixnum)} {incr coordnum} {
159	set ::rb_coord($bodnum,$matrixnum,$coordnum) [lindex $coords $coordnum]
160	set ::rb_x($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 0]
161	set ::rb_y($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 0]
162	set ::rb_z($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 0]
163	set ::rb_lbl($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 0]
164	# restore values
165	set ::rb_matrix_num_temp($bodnum) $::rb_matrix_num($bodnum)
166	set ::rb_coord_num_temp($bodnum,1) $::rb_coord_num($bodnum,1)
167	set ::rb_coord_temp($bodnum,$matrixnum,$coordnum) $::rb_coord($bodnum,$matrixnum,$coordnum)
168
169	}
170	}
171	}
172	}
173
174	############################################
175	# ::rb_map_beginning(phase,bodnum,mapnum) first atom in list
176	# ::rb_map_origin(phase,bodnum,mapnum) origin of rigid body
177	# ::rb_map_euler(phase,bodnum,mapnum) euler angles of rigid body
178	# ::rb_map_positions(phase,bodnum,mapnum) positions
179	# ::rb_map_damping(phase,bodnum,mapnum) damping
180	# ::rb_map_tls(phase,bodnum,mapnum) tls
181	# ::rb_map_tls_var(phase,bodnum,mapnum)
182	# ::rb_map_tls_damp(phase,bodnum,mapnum)
183	proc RB_Load_Mapdata {phase bodnum mapnum} {
184	set rb_map [ReadRigidBodyMapping $phase $bodnum $mapnum]
185	set ::rb_map_beginning($phase,$bodnum,$mapnum) [lindex $rb_map 0]
186	set ::rb_map_origin($phase,$bodnum,$mapnum) [lindex $rb_map 1]
187	set ::rb_map_euler($phase,$bodnum,$mapnum) [lindex $rb_map 2]
188	set ::rb_map_positionvars($phase,$bodnum,$mapnum) [lindex $rb_map 3]
189	set ::rb_map_damping($phase,$bodnum,$mapnum) [lindex $rb_map 4]
190	set ::rb_map_tls($phase,$bodnum,$mapnum) [lindex $rb_map 5]
191	set ::rb_map_tls_var($phase,$bodnum,$mapnum) [lindex $rb_map 6]
192	set ::rb_map_tls_damp($phase,$bodnum,$mapnum) [lindex $rb_map 7]
193	}
194
195	#############################################
196	# rcb .a initial rigid body control panel.
197	# panelnum the notebook panel to be accessed.
198	#::rb_notebook the notebook containing all rigid body panels.
199
200	proc RB_Control_Panel {panelnum args} {
201	#set rcb .a
202	#destroy $rcb
203	#catch {toplevel $rcb} err
204	set rcb $::expgui(rbFrame)
205	eval destroy [winfo children $rcb]
206	#wm title $rcb "Rigid Body Control Panel"
207	#wm geometry $rcb 700x600+10+10
208	set rb_nb $rcb.nb
209
210	# Enable NoteBook from BWidget package
211
212	set ::rb_notebook [NoteBook $rb_nb -side bottom]
213	# loop over rigid body types, create notebook pages
214	set pagelist {}
215
216	# add create rigid body page and populate page
217	$::rb_notebook insert 0 rb_body0 -text "Create Rigid Body" \
218	-raisecmd "RB_Create"
219	lappend pagelist rb_body0
220
221
222	foreach bodnum [RigidBodyList] {
223	$::rb_notebook insert $bodnum rb_body$bodnum -text "Rigid Body Type $bodnum" \
224	-raisecmd "RB_Populate $::rb_notebook $bodnum"
225	lappend pagelist rb_body$bodnum
226	}
227
228	# grid notebook
229	grid $::rb_notebook -sticky news -column 0 -row 1 -columnspan 2
230	grid columnconfig $rcb 1 -weight 1
231	grid rowconfig $rcb 1 -weight 1
232	$::rb_notebook raise [lindex $pagelist $panelnum]
233	}
234
235	############################################
236	# Procedure to create new rigid body
237
238	proc RB_Create {args} {
239	RB_Import_Data_Type
240	$::rb_notebook raise [$::rb_notebook page 0]
241	#sets the new rigidbody number
242	set bodnum [expr [llength [RigidBodyList]] + 1]
243	#sets the phase list
244	set phase $::expmap(phaselist)
245	set pane [$::rb_notebook getframe rb_body0]
246	eval destroy [winfo children $pane]
247	set con0 $pane.con0
248	#set con1 $pane.con1
249	#set con2 $pane.con2
250	#set con3 $pane.con3
251
252	#initialize matrix number, multiplier and number of coordinates
253	set ::rb_matrix_num($bodnum) 1
254	set ::rb_mult($bodnum,1) 1.000
255
256	if {[info vars ::rb_coord_num($bodnum,1)] == ""} {set ::rb_coord_num($bodnum,1) 1}
257
258	#set check variables to see if number of matricies or coordinates incremented.
259	set ::rb_mat_num_check 0
260	set ::rb_atom_num_check 0
261
262	#building rigid body creation frames
263	pack [frame $con0 -bd 2 -relief groove] -side top -pady 10
264
265	set ::rb_loader(manual) NewBodyTypeWindow
266	set ::rb_descriptor(manual) "Manual Input"
267
268
269	set filedescriptors ""
270	set filearray [array names ::rb_descriptor]
271	foreach file $filearray {
272	lappend filedescriptors $::rb_descriptor($file)
273	}
274
275	set filecount 0
276	set ::rb_file_loader "Choose Method"
277	grid [label $con0.lbl -text "How are rigid body coordinates \n to be entered?"] -row 0 -column 0 -sticky ns
278	set menu [eval tk_optionMenu $con0.filematrix ::rb_file_loader $filedescriptors]
279	foreach file $filearray {
280	$menu entryconfig $filecount -command "eval $::rb_loader($file)"
281	incr filecount
282	}
283	$con0.filematrix configure -width 50
284	grid $con0.filematrix -row 0 -column 1
285
286	}
287
288	############################################################
289	#procedure to create tables of cartesian coordinates
290
291	proc RB_Create_Cart {bodnum location args} {
292	if {$::rb_matrix_num($bodnum) == $::rb_mat_num_check && $::rb_coord_num($bodnum,1) == $::rb_atom_num_check} {return}
293	if {[catch {expr $::rb_matrix_num($bodnum)}] == 1 \|\| [catch {expr $::rb_coord_num($bodnum,1)}] == 1} {return}
294	if {$::rb_matrix_num($bodnum) != int($::rb_matrix_num($bodnum)) \|\| $::rb_coord_num($bodnum,1) != int($::rb_coord_num($bodnum,1)) } {return}
295	eval destroy [winfo children $location]
296	foreach {top main side lbl} [MakeScrollTable $location] {}
297	set ::rb_atom_num_check $::rb_coord_num($bodnum,1)
298	set ::rb_mat_num_check $::rb_matrix_num($bodnum)
299	set col 0
300	grid [label $top.multilbl -text "Matrix Multiplier"] -row 1 -column 0
301	# grid [label $top.damplbl -text "Damping Factor"] -row 2 -column 0
302	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
303	grid [label $top.matlbl$matrixnum -text "Matrix $matrixnum"] -row 0 -column [expr $col + 2]
304	grid [entry $top.multi$matrixnum -textvariable ::rb_mult($bodnum,$matrixnum) -width 7 -takefocus 1] -row 1 -column [expr $col +2]
305	# puts "in RB_Create_Cart damp = $::rb_damp($bodnum,$matrixnum)"
306
307	# set dampfactors "0 1 2 3 4 5 6 7 8 9"
308	# eval tk_optionMenu $top.damp$matrixnum ::rb_damp($bodnum,$matrixnum) $dampfactors
309	# grid $top.damp$matrixnum -row 2 -column [expr $col +2]
310	# $top.damp$matrixnum config -width 4
311
312
313	# grid [entry $top.damp$matrixnum -textvariable ::rb_damp($bodnum,$matrixnum) -width 7 -takefocus 1] -row 2 -column [expr $col +2]
314
315
316	if {$::rb_mult($bodnum,$matrixnum) == ""} {set ::rb_mult($bodnum,$matrixnum) 1.000}
317	# if {$::rb_damp($bodnum,$matrixnum) == ""} {set ::rb_damp($bodnum,$matrixnum) 0}
318
319	grid [label $main.x$matrixnum -text "X"] -row 0 -column [expr $col + 1]
320	grid [label $main.y$matrixnum -text "Y"] -row 0 -column [expr $col + 2]
321	grid [label $main.z$matrixnum -text "Z"] -row 0 -column [expr $col + 3]
322	grid [label $main.b$matrixnum -text " "] -row 0 -column [expr $col +4]
323	incr col 4
324	}
325
326	for {set coordnum 0} {$coordnum <= [expr $::rb_coord_num($bodnum,1) - 1]} {incr coordnum} {
327	grid [label $main.lbl$coordnum -text "Site [expr $coordnum + 1]"] -row [expr $coordnum+10] -column 0
328	set col 0
329	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
330	grid [entry $main.x($matrixnum,$coordnum) -textvariable ::rb_x($bodnum,$matrixnum,$coordnum) -width 8 -takefocus 1] -row [expr $coordnum+10] -column [expr $col + 1]
331	if {$::rb_x($bodnum,$matrixnum,$coordnum) == ""} {set ::rb_x($bodnum,$matrixnum,$coordnum) 0}
332	grid [entry $main.y($matrixnum,$coordnum) -textvariable ::rb_y($bodnum,$matrixnum,$coordnum) -width 8 -takefocus 1] -row [expr $coordnum+10] -column [expr $col + 2]
333	if {$::rb_y($bodnum,$matrixnum,$coordnum) == ""} {set ::rb_y($bodnum,$matrixnum,$coordnum) 0}
334	grid [entry $main.z($matrixnum,$coordnum) -textvariable ::rb_z($bodnum,$matrixnum,$coordnum) -width 8 -takefocus 1] -row [expr $coordnum+10] -column [expr $col + 3]
335	if {$::rb_z($bodnum,$matrixnum,$coordnum) == ""} {set ::rb_z($bodnum,$matrixnum,$coordnum) 0}
336	grid [label $main.b($matrixnum,$coordnum) -text " "] -row [expr $coordnum+10] -column [expr $col +4]
337	incr col 4
338	}
339	ResizeScrollTable $location
340	}
341	}
342	########################################################
343	# Procedure to save new rigid body to EXP file.
344
345	proc RB_Create_Save {bodnum args} {
346	set temp_mat ""
347	set temp_car ""
348	set temp_mat_group ""
349	set temp_car_group ""
350	set total ""
351	# puts $::::rb_coord_num($bodnum,1)
352	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
353	lappend temp_mat $::rb_mult($bodnum,$matrixnum)
354	}
355
356	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
357	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,1)} {incr coordnum} {
358	set temp_cart_triplet "$::rb_x($bodnum,$matrixnum,$coordnum) $::rb_y($bodnum,$matrixnum,$coordnum) $::rb_z($bodnum,$matrixnum,$coordnum)"
359	lappend temp $temp_cart_triplet
360	}
361	lappend temp_car $temp
362	}
363	# puts "sites: $::rb_coord_num($bodnum,1)"
364	# puts "matrix multiplier: $temp_mat"
365	# puts "cartesian coords: $temp_car"
366	AddRigidBody $temp_mat $temp_car
367	RecordMacroEntry "AddRigidBody $temp_mat $temp_car" 0
368
369	incr ::expgui(changed)
370	destroy .nbt
371	RB_Load_RBdata
372	RB_Control_Panel $bodnum
373	}
374
375	###################################################
376	# Procedures to delete rigid bodies
377
378	proc RB_Delete_Body {bodnum location args} {
379	destroy $location.delete
380	set really $location.delete
381	toplevel $really
382	putontop $really
383	wm title $really "Delete Rigid Body"
384	grid [label $really.lbl -text "Confirm \n Is rigid body $bodnum to be deleted?"] -row 0 -column 0 -columnspan 2 -pady 15
385	grid [button $really.save -text "Delete" -bg red -command "RB_Delete_Body_Confirm $bodnum $location.delete"] \
386	-row 1 -column 0 -padx 5 -pady 5
387	grid [button $really.abort -text "Abort" -bg green -command "RB_Populate $::rb_notebook $bodnum; \
388	$::rb_notebook raise rb_body$bodnum"] -row 1 -column 1 \
389	-padx 5 -pady 5
390	}
391
392	proc RB_Delete_Body_Confirm {bodnum location args} {
393
394	# unmap all instances of the rigid body
395	foreach phase $::expmap(phaselist) {
396	foreach mapnum [RigidBodyMappingList $phase $bodnum] {
397	UnMapRigidBody $phase $bodnum $mapnum
398	RecordMacroEntry "UnMapRigidBody $phase $bodnum $mapnum" 0
399	}
400	}
401	# puts "delete rigid body number $bodnum"
402	DeleteRigidBody $bodnum
403	RecordMacroEntry "DeleteRigidBody $bodnum" 0
404	# puts "destroy location $location"
405	destroy $location
406	# increment expgui
407	incr ::expgui(changed)
408	RB_Load_RBdata
409	RB_Control_Panel 0
410	}
411
412	############################################################
413	# Procedure to populate notebook pages
414
415	proc RB_Populate {rb_notebook bodnum args} {
416	RB_Load_RBdata
417	set ::rb_panel $bodnum
418	set phaselist $::expmap(phaselist)
419	# set notebook frame
420	set pane [$rb_notebook getframe rb_body$bodnum]
421	eval destroy [winfo children $pane]
422	set con $pane.con
423	grid [frame $con -bd 2 -relief groove] -row 0 -column 1 -pady 10
424
425	#Rigid body mapping control panel along with matrix multipliers and damping factor labels
426	grid [label $con.rb_num -text "Rigid Body Type $bodnum"] -row 0 -column 0 -padx 5 -pady 5
427	grid [button $con.rb_newmap -text "Map Body $bodnum" -command "RB_Map_New $bodnum" -width 18] -row 0 -column 1 -padx 5 -pady 5
428	grid [button $con.rb_unmap -text "Unmap Body $bodnum" -command "RB_Unmap $bodnum" -width 18] -row 0 -column 2 -padx 5 -pady 5
429	button $con.rb_delete -text "Delete Body $bodnum" -command "RB_Delete_Body $bodnum $con.rb_delete" -width 18
430	grid $con.rb_delete -row 4 -column 2 -padx 5 -pady 5
431
432	grid [label $con.rb_mlbl1 -text "Matrix"] -row 1 -column 0
433	grid [label $con.rb_mlbl2 -text "Multiplier"] -row 2 -column 0
434	grid [label $con.rb_mlbl3 -text "Damping Factor"] -row 3 -column 0
435	grid [button $con.plot -text "Plot Rigid Body" -command "PlotRBtype $bodnum" -width 18] -row 4 -column 0
436
437	set matrixnum 0
438	for {set mnum 1} {$mnum <= $::rb_matrix_num($bodnum)} {incr mnum} {
439	incr matrixnum
440	grid [label $con.rb_mm$mnum -text "$mnum"] -row 1 -column $matrixnum
441	grid [label $con.rb_mult$mnum -text "$::rb_mult($bodnum,$mnum)"] -row 2 -column $matrixnum
442	grid [label $con.rb_damp$mnum -text "$::rb_damp($bodnum,$mnum)"] -row 3 -column $matrixnum
443	}
444
445	button $con.rb_vmatrix -text "Edit Matrix" -command "RB_Edit_Matrix $bodnum" -width 18
446	grid $con.rb_vmatrix -row 4 -column 1 -padx 5 -pady 5
447	grid [button $con.refine -text "Refinement \n Flags" -command "RB_Refine_Con" -width 18 ] -row 5 -column 1
448
449	# create header for mapping data
450	foreach {top main side lbl} [MakeScrollTable $pane] {}
451	grid [label $main.rb_origin -text "Origin"] -row 0 -column 3 -columnspan 3
452	grid [label $main.rb_euler -text "Euler Angles"] -row 0 -column 6 -columnspan 3
453	grid [label $main.rb_site -text "Sites"] -row 0 -column 10 -columnspan 3
454	grid [label $main.rb_ref -text "Phase"] -row 1 -column 2
455	grid [label $main.rb_map -text "Map"] -row 1 -column 1
456	grid [label $main.rb_x -text "x"] -row 1 -column 3
457	grid [label $main.rb_y -text "y"] -row 1 -column 4
458	grid [label $main.rb_z -text "z"] -row 1 -column 5
459	grid [label $main.rb_euler_x -text "x"] -row 1 -column 6
460	grid [label $main.rb_euler_y -text "y"] -row 1 -column 7
461	grid [label $main.rb_euler_z -text "z"] -row 1 -column 8
462	set col 11
463	for {set coordnum 1} {$coordnum <= $::rb_coord_num($bodnum,1)} {incr coordnum} {
464	label $main.rb_site$coordnum -text "$coordnum"
465	grid $main.rb_site$coordnum -row 1 -column $col -padx 5
466	incr col
467	}
468
469	# populate mapping data table
470	set row 2
471	foreach phase $phaselist {
472	incr row
473	foreach mapnum [RigidBodyMappingList $phase $bodnum] {
474	set row [expr $row + $mapnum]
475	RB_Load_Mapdata $phase $bodnum $mapnum
476	grid [label $main.rb_map$phase$mapnum -text "$mapnum"] -row $row -column 1
477	grid [label $main.rb_cb$phase$mapnum -text $phase] -row $row -column 2
478	set origin $::rb_map_origin($phase,$bodnum,$mapnum)
479
480	grid [label $main.rb_x$phase$mapnum -text "[format %1.3f [lindex $origin 0]]"] -row $row -column 3 -padx 5
481	grid [label $main.rb_y$phase$mapnum -text "[format %1.3f [lindex $origin 1]]"] -row $row -column 4 -padx 5
482	grid [label $main.rb_z$phase$mapnum -text "[format %1.3f [lindex $origin 2]]"] -row $row -column 5 -padx 5
483	set euler $::rb_map_euler($phase,$bodnum,$mapnum)
484	for {set j 0} {$j < 3} {incr j} {
485	set euler1 [lindex $euler $j]
486	set angle [lindex $euler1 0]
487	set axis [lindex $euler1 1]
488	label $main.rb_euler_$phase$mapnum$axis -text "[format %1.2f $angle]"
489	}
490
491	grid [label $main.rb_tls$phase$mapnum -text " "] -row $row -column 9
492	set q 1
493	grid $main.rb_euler_$phase$mapnum$q -row $row -column 6 -padx 5
494	set q 2
495	grid $main.rb_euler_$phase$mapnum$q -row $row -column 7 -padx 5
496	set q 3
497	grid $main.rb_euler_$phase$mapnum$q -row $row -column 8 -padx 5
498	set col 11
499	set atomnum $::rb_map_beginning($phase,$bodnum,$mapnum)
500	for {set coordnum 1} {$coordnum <=$::rb_coord_num($bodnum,1)} {incr coordnum} {
501	set atom [atominfo $phase $atomnum label]
502	grid [label $main.rb_site$phase$mapnum$coordnum -text "$atom"] -row $row -column $col -padx 5
503	incr atomnum
504	incr col
505	}
506	}
507	incr row
508	}
509	ResizeScrollTable $pane
510	}
511
512	proc DisplayRB {} { ;# called each time the panel is raised
513	eval destroy [winfo children $::expgui(rbFrame)]
514	RB_Load_RBdata
515	RB_Control_Panel 0
516	#label $::expgui(rbFrame).l -text "RB Parameters"
517	#grid $::expgui(rbFrame).l -column 1 -row 1
518	ResizeNotebook
519	}
520
521	proc MakeRBPane {} { ;# called to create the panel intially
522	# label $::expgui(rbFrame).l -text "RB Parameters"
523	# grid $::expgui(rbFrame).l -column 1 -row 1
524	# ResizeNotebook
525	}
526
527	#######################################################################
528	# New Mapping Event
529	# not updated
530
531	proc RB_Map_New {bodnum args} {
532	catch {unset ::rb_firstatom}
533	set ::rb_firstatom ""
534	set ::body_type $bodnum
535	catch {destroy .newmap}
536	set nm .newmap
537	toplevel $nm
538	putontop $nm
539	wm title $nm "Map Rigid Body #$bodnum"
540
541	foreach item [trace vinfo ::rb_phase] {
542	eval trace vdelete ::rb_phase $item
543	}
544
545	set ::rb_phase [lindex $::expmap(phaselist) 0]
546	set nmap [expr $::rb_map($bodnum) + 1]
547	eval tk_optionMenu $nm.pinput ::rb_phase $::expmap(phaselist)
548	grid [label $nm.phase -text "Phase: "] -row 3 -column 1
549	grid [label $nm.f_atom -text "Choose first atom Number"] -row 4 -column 1
550	grid [label $nm.origin -text "input origin in fractional coordinates: "] -row 6 -column 1
551	grid [label $nm.euler -text "input Euler angles: "] -row 7 -column 1
552	grid [entry $nm.finputm -textvariable ::rb_firstatom -width 8 -takefocus 1] -row 4 -column 2
553
554	foreach item [trace vinfo ::rb_firstatom] {
555	eval trace vdelete ::rb_firstatom $item
556	}
557	trace variable ::rb_firstatom w "RB_Atom_List \$::rb_phase \$::rb_firstatom $nm $bodnum"
558
559	grid [button $nm.finput -text "list allowed" -command "RB_Choose_Atom $bodnum"] -row 4 -column 3
560	grid [label $nm.o1l -text "x"] -row 5 -column 2
561	grid [label $nm.o2l -text "y"] -row 5 -column 3
562	grid [label $nm.o3l -text "z"] -row 5 -column 4
563
564	set ::origin1 0
565	set ::origin2 0
566	set ::origin3 0
567	set ::euler1 0
568	set ::euler2 0
569	set ::euler3 0
570
571	grid [entry $nm.o1 -width 8 -textvariable ::origin1 -takefocus 1] -row 6 -column 2
572	grid [entry $nm.o2 -width 8 -textvariable ::origin2 -takefocus 1] -row 6 -column 3
573	grid [entry $nm.o3 -width 8 -textvariable ::origin3 -takefocus 1] -row 6 -column 4
574	grid [entry $nm.e1 -width 8 -textvariable ::euler1 -takefocus 1] -row 7 -column 2
575	grid [entry $nm.e2 -width 8 -textvariable ::euler2 -takefocus 1] -row 7 -column 3
576	grid [entry $nm.e3 -width 8 -textvariable ::euler3 -takefocus 1] -row 7 -column 4
577
578	grid $nm.pinput -row 3 -column 3
579
580	grid [frame $nm.p] -row 8 -column 1 -columnspan 4 -sticky e
581	grid [button $nm.p.fit -text "Fit rigid body to phase" -command "RB_FitBody2Coords $bodnum $nm; RB_View_RMS $nm"] -row 0 -column 1
582	grid [button $nm.p.plot -text "Plot rigid body & phase" -command "RB_PlotStrBody $bodnum $nm"] -row 1 -column 1
583	grid [label $nm.p.l -text "Bonds: "] -row 1 -column 2
584	grid [entry $nm.p.e] -row 1 -column 3
585	$nm.p.e delete 0 end
586	$nm.p.e insert 0 "0.9-1.1, 1.3-1.6"
587
588	grid [frame $nm.l] -row 9 -column 2 -columnspan 3
589	grid [button $nm.l.s -text "map update" -width 12 -command {RB_Write_Map}] -column 1 -row 1
590	grid [button $nm.l.q -text "Abort" -width 6 -command "destroy $nm"] -column 2 -row 1
591
592	foreach item [trace vinfo ::rb_phase] {
593	eval trace vdelete ::rb_phase $item
594	}
595	trace variable ::rb_phase w "RB_ProcessPhase $bodnum"
596	}
597
598	proc RB_View_RMS {address args} {
599	set addrms $address.rms
600	catch {destroy $addrms}
601	grid [frame $addrms -bd 2] -row 5 -column 8 -columnspan 99 -rowspan 99
602	set row 1
603
604	grid [label $addrms.atomlbl -text " atom"] -row 0 -column 0
605	grid [label $addrms.rmslbl -text "\t rms"] -row 0 -column 1
606	foreach i $::rb_atom_rms {
607	set atom [lindex $i 0]
608	set temp [lindex $i 1]
609	set rms [format %.3f $temp]
610	set id [string tolower $atom]
611	grid [label $addrms.$id$row -text " $atom"] -row $row -column 0
612	grid [label $addrms.rms$id$row -text "\t $rms"] -row $row -column 1
613	incr row
614	}
615	}
616
617	###########################################################
618	# Procedure for choosing first atom during mapping event.
619	# not updated
620
621	proc RB_Choose_Atom {bodnum args} {
622	set phase $::rb_phase
623	# get the number of atoms in this type of body
624	set natoms [llength [lindex [lindex [lindex [ReadRigidBody $bodnum] 1] 0] 3]]
625	set atomlist [RigidStartAtoms $::rb_phase $natoms]
626	if {[llength $atomlist] == 0} {
627	RB_ProcessPhase $bodnum
628	return
629	}
630	catch {destroy .chooseatom}
631	set ca .chooseatom
632	toplevel $ca
633	wm title $ca "Choose Atom"
634	# puts $atomlist
635	foreach {top main side lbl} [MakeScrollTable $ca] {}
636	set row 0
637	set column 0
638	foreach atom $atomlist {
639	set label "[atominfo $phase $atom label] \($atom\)"
640	button $main.$atom -text $label -command "set ::rb_firstatom $atom; destroy $ca"
641	incr row
642	if {$row > 5} {
643	set row 1
644	incr column
645	}
646	grid $main.$atom -row $row -column $column -padx 5 -pady 5
647	}
648	ResizeScrollTable $ca
649	putontop $ca
650	tkwait window $ca
651	afterputontop
652	raise .newmap
653	}
654
655	##########################################################
656	##########################################################
657
658	proc RB_FitBody2Coords {bodnum menu} {
659	set warn ""
660	foreach i {1 2 3} lbl {x y z} {
661	if {[string trim [set ::euler$i]] == ""} {
662	set ::euler$i 0.0
663	}
664	if {[string trim [set ::origin$i]] == ""} {
665	set ::origin$i .0
666	}
667	if {[catch {expr [set ::euler$i]}]} {
668	append warn "\tError in Euler angle around $lbl\n"
669	}
670	if {[catch {expr [set ::origin$i]}]} {
671	append warn "\tError in origin $lbl\n"
672	}
673	}
674	if {[catch {expr $::rb_firstatom}]} {
675	append warn "\tError in 1st atom number\n"
676	}
677	if {$warn != ""} {
678	MyMessageBox -parent $menu -title "Input error" \
679	-message "Invalid input:\n$warn" -icon warning
680	return
681	}
682	set Euler [list "1 $::euler1" "2 $::euler2" "3 $::euler3"]
683	set origin "$::origin1 $::origin2 $::origin3"
684	set phase $::rb_phase
685	set cell {}
686	foreach p {a b c alpha beta gamma} {
687	lappend cell [phaseinfo $phase $p]
688	}
689	set coords [RB2cart [lindex [ReadRigidBody $bodnum] 1]]
690	set natom [llength $coords]
691	set firstind [lsearch $::expmap(atomlist_$phase) $::rb_firstatom]
692	set atoms [lrange \
693	[lrange $::expmap(atomlist_$phase) $firstind end] \
694	0 [expr {$natom-1}]]
695	# now loop over atoms
696	set frcoords {}
697	foreach atom $atoms {
698	set xyz {}
699	foreach v {x y z} {
700	lappend xyz [atominfo $phase $atom $v]
701	}
702	lappend frcoords $xyz
703	}
704	# it would be nice to have checkboxes for each atom, but for now use em all
705	set useflags {}
706	foreach i $coords {lappend useflags 1}
707	# puts "frcoords $frcoords"
708	# puts "coords $coords"
709	# do the fit
710	foreach {neworigin newEuler rmsdev newfrac rmsbyatom} \
711	[FitBody $Euler $cell $coords $useflags $frcoords $origin] {}
712	foreach i {1 2 3} val $neworigin pair $newEuler {
713	set ::origin$i $val
714	set ::euler$i [lindex $pair 1]
715	}
716	# show deviations
717
718	set ::rb_atom_rms ""
719	foreach atom $atoms rms $rmsbyatom {
720	# puts "[atominfo $phase $atom label]\t$rms"
721	lappend ::rb_atom_rms "[atominfo $phase $atom label] $rms"
722	}
723	#puts "CalcBody $Euler $cell $coords $origin"
724	#puts $coords
725	#puts $frcoords
726	#DRAWxtlPlotRBFit $frcoords $phase $::rb_firstatom 0 $bondlist $bondlist
727	}
728
729	proc RB_PlotStrBody {bodnum menu} {
730	set warn ""
731	foreach i {1 2 3} lbl {x y z} {
732	if {[catch {expr [set ::euler$i]}]} {
733	append warn "\tError in Euler angle around $lbl\n"
734	}
735	if {[catch {expr [set ::origin$i]}]} {
736	append warn "\tError in origin $lbl\n"
737	}
738	}
739	if {[catch {expr $::rb_firstatom}]} {
740	append warn "\tError in 1st atom number\n"
741	}
742	if {$warn != ""} {
743	MyMessageBox -parent $menu -title "Input error" \
744	-message "Invalid input:\n$warn" -icon warning
745	return
746	}
747	# translate bond list
748	set bl [$menu.p.e get]
749	regsub -all "," $bl " " bl
750	set bondlist {}
751	set warn ""
752	foreach b $bl {
753	if {[llength [split $b "-"]] == 2} {
754	lappend bondlist [split $b "-"]
755	} else {
756	set warn "error parsing bond list"
757	}
758	}
759	if {$warn != ""} {
760	MyMessageBox -parent . -title "Input warning" \
761	-message "Invalid bond input" -icon warning
762	}
763	set Euler [list "1 $::euler1" "2 $::euler2" "3 $::euler3"]
764	set origin "$::origin1 $::origin2 $::origin3"
765	set phase $::rb_phase
766	set cell {}
767	foreach p {a b c alpha beta gamma} {
768	lappend cell [phaseinfo $phase $p]
769	}
770	set coords [RB2cart [lindex [ReadRigidBody $bodnum] 1]]
771	set frcoords [CalcBody $Euler $cell $coords $origin]
772	#puts "CalcBody $Euler $cell $coords $origin"
773	#puts $coords
774	#puts $frcoords
775	DRAWxtlPlotRBFit $frcoords $phase $::rb_firstatom 0 $bondlist $bondlist
776	}
777	#
778
779	proc RB_Write_Map {args} {
780	if {$::rb_firstatom == ""} {
781	MyMessageBox -title "warning" -message "The first atom for the rigid body must be choosen to update mapping"
782	return
783	}
784	set origin "$::origin1 $::origin2 $::origin3"
785	set euler "$::euler1 $::euler2 $::euler3"
786	# puts "phase = $::rb_phase"
787	# puts "bodnum = $::body_type"
788	# puts "firstatom = $::rb_firstatom"
789	# puts "position = $origin"
790	# puts "Euler = $euler"
791	MapRigidBody $::rb_phase $::body_type $::rb_firstatom $origin $euler
792	RecordMacroEntry "MapRigidBody $::rb_phase $::body_type $::rb_firstatom $origin $euler" 0
793	incr ::rb_map($::body_type)
794	incr ::expgui(changed)
795	set curpage [$::rb_notebook raise]
796	$::rb_notebook raise [$::rb_notebook page end]
797	$::rb_notebook raise $curpage
798	destroy .newmap
799	RunRecalcRBCoords
800	incr ::expgui(changed)
801	RB_Populate $::rb_notebook $::body_type
802	$::rb_notebook raise rb_body$::body_type
803	}
804
805	proc RB_Atom_List {phase atomnum address bodnum args} {
806	foreach w [winfo children $address] {
807	if {[string first ".atom" $w] != -1} {destroy $w}
808	}
809	set col 8
810	if {$atomnum == ""} return
811	grid [label $address.atomlbl -text "Atoms Mapped to Rigid Body"] -row 3 -column 8 -columnspan 99
812	# get the number of atoms in this type of body
813	set natoms [llength [lindex [lindex [lindex [ReadRigidBody $bodnum] 1] 0] 3]]
814	set atoms [RigidStartAtoms $phase $natoms]
815	if {[lsearch $atoms $atomnum] == -1} {
816	grid [label $address.atomerr -text "(invalid 1st atom)"] -row 4 -column $col
817	return
818	}
819	set atoms [lrange $::expmap(atomlist_$phase) \
820	[lsearch $::expmap(atomlist_$phase) $atomnum] end]
821	foreach j [lrange $atoms 0 [expr {$natoms - 1}]] {
822	set atom [atominfo $phase $j label]
823	grid [label $address.atom$phase$bodnum$j -text $atom] -row 4 -column $col
824	incr col
825	}
826	}
827
828	proc RB_ProcessPhase {bodnum args} {
829	if {$::rb_phase == ""} {
830	set atoms {}
831	} else {
832	# get the number of atoms in this type of body
833	set natoms [llength [lindex [lindex [lindex [ReadRigidBody $bodnum] 1] 0] 3]]
834
835	set atoms [RigidStartAtoms $::rb_phase $natoms]
836	}
837	set nm .newmap
838	if {[llength $atoms] == 0} {
839	foreach w "$nm.finputm $nm.p.plot $nm.p.fit $nm.p.e $nm.l.s" {
840	$w config -state disabled
841	}
842	$nm.finput config -text "None allowed" -state disabled
843	} else {
844	foreach w "$nm.finputm $nm.p.plot $nm.p.fit $nm.p.e $nm.l.s" {
845	$w config -state normal
846	}
847	$nm.finput config -text "Show allowed" -state normal
848	}
849	}
850
851	proc RB_Unmap {bodnum args} {
852	catch {unset ::rb_firstatom}
853	set ::rb_firstatom ""
854	set ::body_type $bodnum
855	catch {destroy .unmap}
856	set um .unmap
857	toplevel $um
858	putontop $um
859	wm title $um "Map Rigid Body #$bodnum"
860	set ::phase 1
861	set umap $::rb_map($bodnum)
862	# eval tk_optionMenu $um.pinput ::rb_phase $::expmap(phaselist)
863	# grid [label $um.phase -text "Phase: "] -row 3 -column 1
864	# grid $um.pinput -row 3 -column 2
865
866	set mapnumber $::rb_map($bodnum)
867	set unpane $um.pane
868	foreach {top main side lbl} [MakeScrollTable $um] {}
869	grid [label $main.cb -text "unmap"] -row 1 -column 0 -padx 5
870	grid [label $main.map -text "map"] -row 1 -column 1 -padx 5
871	grid [label $main.ph -text "Phase"] -row 1 -column 2 -padx 5
872	set matrixnum $::rb_matrix_num($bodnum)
873	for {set coordnum 1} {$coordnum <= $::rb_coord_num($bodnum,$matrixnum)} {incr coordnum} {
874	label $main.rb_site$coordnum -text "Site $coordnum"
875	grid $main.rb_site$coordnum -row 1 -column [expr 2 + $coordnum]
876	}
877	set row 2
878	foreach phase $::expmap(phaselist) {
879	incr row
880	foreach coordnum [RigidBodyMappingList $phase $bodnum] {
881	set row [expr $row + $coordnum]
882	RB_Load_Mapdata $phase $bodnum $coordnum
883	checkbutton $main.unmap$phase$coordnum -variable ::rb_unmap($phase,$bodnum,$coordnum)
884	grid $main.unmap$phase$coordnum -row $row -column 0
885	grid [label $main.rb_map$phase$coordnum -text "$coordnum"] -row $row -column 1
886	grid [label $main.rb_cb$phase$coordnum -text $phase] -row $row -column 2
887	set atomnum $::rb_map_beginning($phase,$bodnum,$coordnum)
888	set col 3
889	for {set j 1} {$j <=$::rb_coord_num($bodnum,$matrixnum)} {incr j} {
890	set atom [atominfo $phase $atomnum label]
891	grid [label $main.rb_site$phase$coordnum$j -text "$atom"] -row $row -column $col
892	incr atomnum
893	incr col
894	}
895	}
896	incr row
897	}
898	ResizeScrollTable $um
899
900	grid [frame $um.update -bd 2 -relief groove] -row 0 -column 1 -pady 10
901	button $um.update.con -text "Update Rigid Body Mapping" -command "RB_unmap_delete $um $bodnum"
902	button $um.update.abort -text "Abort" -command "destroy $um"
903	grid $um.update.con -row 0 -column 0 -padx 5 -pady 5
904	grid $um.update.abort -row 0 -column 1
905	incr ::expgui(changed)
906
907	}
908
909	proc RB_unmap_delete {panel bodnum args} {
910	# puts $panel
911	foreach phase $::expmap(phaselist) {
912	foreach mapnum [RigidBodyMappingList $phase $bodnum] {
913	if {$::rb_unmap($phase,$bodnum,$mapnum) == 1} {
914	RecordMacroEntry "UnMapRigidBody $phase $bodnum $mapnum" 0
915	UnMapRigidBody $phase $bodnum $mapnum
916	}
917	}
918	incr ::expgui(changed)
919	destroy $panel
920	set curpage [$::rb_notebook raise]
921	RB_Populate $::rb_notebook $bodnum
922	$::rb_notebook raise rb_body$bodnum
923	}
924	}
925
926	proc RB_Create_from_Edit {args} {
927	set bodnum [RB_New_RBnum]
928	RB_Create_Save $bodnum
929	}
930
931
932
933	proc RB_Edit_Matrix {bodnum args} {
934	# puts "Bodnum = $bodnum"
935	catch {destroy .viewmatrix}
936	set em .viewmatrix
937	toplevel $em
938	putontop $em
939	wm title $em "Edit Matrices for Rigid Body $bodnum"
940
941	set vm $em.entry
942	set um $em.update
943	set sm $em.sort
944	grid [frame $vm -bd 2 -relief groove] -row 0 -column 0 -columnspan 2
945	grid [frame $sm -bd 2 -relief groove] -row 1 -column 0 -columnspan 2 -pady 10
946	grid [frame $um -bd 2 -relief groove] -row 2 -column 0 -columnspan 2
947
948	# Editor Options
949	grid [label $sm.title -text "Matrix Editor Control Panel"] -row 0 -column 0 -columnspan 4
950	grid [label $sm.sort -width 21 -text "Move Checked Elements"] -row 1 -column 0
951	grid [button $sm.inc -text "\u2191" -command "RB_Sort_Inc $bodnum inc"] -row 1 -column 1 -padx 5
952	grid [button $sm.dec -text "\u2193" -command "RB_Sort_Inc $bodnum dec"] -row 1 -column 2 -padx 5
953	grid [button $sm.swap -width 21 -text "Swap Checked Elements" -command "RB_Sort_Swap $bodnum"] -row 2 -column 0 -columnspan 3
954	grid [button $sm.delete -width 21 -text "Delete Checked Elements" -command "RB_Delete_Element $bodnum"] -row 3 -column 0 -columnspan 3
955	grid [button $sm.add -width 21 -text "Increase Number of Sites" -command "RB_Add_Element $bodnum"] -row 4 -column 0 -columnspan 3
956	grid [button $sm.addmatrix -width 21 -text "Add New Matrix" -command "RB_Add_New_Matrix $bodnum"] -row 5 -column 0 -columnspan 3
957
958	# Save Options
959	grid [button $um.update -width 24 -text "Save Changes" -bg green -command "RB_Matrix_Update $bodnum"] -row 3 -column 0 -padx 5
960	grid [button $um.new -width 24 -text "Save Rigid Body Type" -command "RB_Create_from_Edit"] -row 0 -column 1 -padx 5
961	# grid [button $um.sort -text "Sort Matrix Info" -command "RB_Cart_Sort $bodnum"] -row 0 -column 1
962
963	grid [button $um.print -width 24 -text "Export Cartesian \n Coordinates to File" -command "RB_CartesianTextFile $bodnum"] -row 2 -column 1 -pady 5
964	grid [button $um.restore -width 24 -text "Undo Changes" -command "RB_Restore_Matrix $bodnum"] -row 3 -column 1 -padx 5
965	grid [button $um.abort -text "Abort" -width 24 -command "RB_Edit_Matrix_Abort $bodnum $em"] -row 3 -column 2 -padx 5
966
967	grid [label $vm.lblmm -text "Matrix Multiplier"] -row 3 -column 2
968	grid [label $vm.lbldamp -text "Damping Factor"] -row 4 -column 2
969	grid [label $vm.lblvar -text "Refine Multiplier"] -row 5 -column 2
970
971	set w 1
972	grid [label $vm.site -text "sort"] -row 6 -column 0 -columnspan 2
973
974
975	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,$w)} {incr coordnum} {
976	grid [checkbutton $vm.sort$coordnum -variable ::rb_sort($coordnum)] -row [expr $coordnum + 7] -column 1
977	grid [label $vm.lbls$coordnum -text "Site [expr $coordnum + 1]"] -row [expr $coordnum + 7] -column 2
978	}
979	set col 3
980	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
981	grid [label $vm.lblm$matrixnum -text "Matrix #$matrixnum"] -row 2 -column [expr $col +1]
982	grid [entry $vm.mult$matrixnum -textvariable ::rb_mult($bodnum,$matrixnum) -width 8 -takefocus 1] -row 3 -column [expr $col + 1]
983	set dampfactors "0 1 2 3 4 5 6 7 8 9"
984	eval tk_optionMenu $vm.damp$matrixnum ::rb_damp($bodnum,$matrixnum) $dampfactors
985	grid $vm.damp$matrixnum -row 4 -column [expr $col + 1]
986	$vm.damp$matrixnum config -width 4
987	# grid [entry $vm.damp$matrixnum -textvariable ::rb_damp($bodnum,$matrixnum) -width 8 -takefocus 1 -state normal] -row 4 -column [expr $col + 1]
988	grid [checkbutton $vm.var$matrixnum -variable ::rb_varcheck($bodnum,$matrixnum) -text $::rb_var($bodnum,$matrixnum) \
989	-state normal -command "RB_MMultRef $bodnum $matrixnum"] -row 5 -column [expr $col +1]
990
991	grid [label $vm.x$matrixnum -text "X"] -row 6 -column [expr $col]
992	grid [label $vm.y$matrixnum -text "Y"] -row 6 -column [expr $col + 1]
993	grid [label $vm.z$matrixnum -text "Z"] -row 6 -column [expr $col + 2]
994	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,$w)} {incr coordnum} {
995	# puts $::rb_coord($bodnum,$i,$j)
996
997	set ::rb_x($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 0]
998	set ::rb_y($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 1]
999	set ::rb_z($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 2]
1000	set ::rb_lbl($bodnum,$matrixnum,$coordnum) [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 3]
1001
1002
1003	grid [entry $vm.lblcx$matrixnum$coordnum -textvariable ::rb_x($bodnum,$matrixnum,$coordnum) -width 8 -takefocus 1] -row [expr $coordnum+7] -column [expr $col]
1004	grid [entry $vm.lblcy$matrixnum$coordnum -textvariable ::rb_y($bodnum,$matrixnum,$coordnum) -width 8 -takefocus 1] -row [expr $coordnum+7] -column [expr $col + 1]
1005	grid [entry $vm.lblcz$matrixnum$coordnum -textvariable ::rb_z($bodnum,$matrixnum,$coordnum) -width 8 -takefocus 1] -row [expr $coordnum+7] -column [expr $col + 2]
1006	grid [label $vm.lblcb$matrixnum$coordnum -text " "] -row [expr $coordnum+6] -column [expr $col + 3]
1007	}
1008	incr col 4
1009	}
1010	}
1011
1012	proc RB_Restore_Matrix {bodnum} {
1013	set ::rb_matrix_num($bodnum) $::rb_matrix_num_temp($bodnum)
1014	set ::rb_coord_num($bodnum,1) $::rb_coord_num_temp($bodnum,1)
1015	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,1)} {incr coordnum} {
1016	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
1017	set ::rb_coord($bodnum,$matrixnum,$coordnum) $::rb_coord_temp($bodnum,$matrixnum,$coordnum)
1018
1019	}
1020	}
1021	RB_Edit_Matrix $bodnum
1022	}
1023
1024	proc RB_Add_New_Matrix {bodnum} {
1025	incr ::rb_matrix_num($bodnum)
1026	set matrixnum $::rb_matrix_num($bodnum)
1027	set ::rb_var($bodnum,$matrixnum) 0
1028	set ::rb_mult($bodnum,$matrixnum) 1.000
1029	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,1)} {incr coordnum} {
1030	set ::rb_coord($bodnum,$matrixnum,$::rb_coord_num($bodnum,1) ""
1031	lappend ::rb_coord($bodnum,$matrixnum,$coordnum) 0 0 0 lbl
1032	}
1033	RB_Edit_Matrix $bodnum
1034
1035
1036	}
1037
1038
1039
1040	proc RB_Edit_Matrix_Abort {bodnum location} {
1041	# reset matrix
1042	# set ::rb_coord_num($bodnum,1) $::rb_coord_num_temp($bodnum,1)
1043	# for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
1044	# for {set coordnum 0} {$coordnum < $::rb_coord_num_temp($bodnum,1)} {incr coordnum} {
1045	# set ::rb_coord($bodnum,$matrixnum,$coordnum) $::rb_coord_temp($bodnum,$matrixnum,$coordnum)
1046	# }
1047	# }
1048	destroy $location
1049	}
1050
1051	proc RB_Add_Element {bodnum} {
1052	incr ::rb_coord_num($bodnum,1)
1053	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
1054	set ::rb_coord($bodnum,$matrixnum,$::rb_coord_num($bodnum,1) ""
1055	lappend ::rb_coord($bodnum,$matrixnum,[expr $::rb_coord_num($bodnum,1)- 1]) 0 0 0 lbl
1056	puts $::rb_coord($bodnum,$matrixnum,[expr $::rb_coord_num($bodnum,1) - 1])
1057	}
1058	RB_Edit_Matrix $bodnum
1059	}
1060
1061	proc RB_Delete_Element {bodnum} {
1062
1063	set newcoord 0
1064	set deletedrecords 0
1065
1066	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,1)} {incr coordnum} {
1067	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
1068
1069	if {$::rb_sort($coordnum) != 1} {
1070	set xtemp $::rb_x($bodnum,$matrixnum,$coordnum)
1071	set ytemp $::rb_y($bodnum,$matrixnum,$coordnum)
1072	set ztemp $::rb_z($bodnum,$matrixnum,$coordnum)
1073	set lbltemp [lindex $::rb_coord($bodnum,$matrixnum,$coordnum) 3]
1074
1075
1076	set ::rb_x($bodnum,$matrixnum,$newcoord) $xtemp
1077	set ::rb_y($bodnum,$matrixnum,$newcoord) $ytemp
1078	set ::rb_z($bodnum,$matrixnum,$newcoord) $ztemp
1079	puts "array element = $::rb_coord($bodnum,$matrixnum,$coordnum)"
1080	set ::rb_coord($bodnum,$matrixnum,$newcoord) ""
1081	puts "xyztemp = $xtemp $ytemp $ztemp $lbltemp"
1082	lappend ::rb_coord($bodnum,$matrixnum,$newcoord) $xtemp $ytemp $ztemp $lbltemp
1083	puts "goofy output = $::rb_coord($bodnum,$matrixnum,$newcoord)"
1084	incr newcoord
1085	} else {
1086	incr deletedrecords
1087	}
1088	}
1089	}
1090	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,1)} {incr coordnum} {
1091	set ::rb_sort($coordnum) 0
1092	}
1093	set tempcoord [expr $::rb_coord_num($bodnum,1) - $deletedrecords]
1094	set ::rb_coord_num($bodnum,1) $tempcoord
1095	RB_Edit_Matrix $bodnum
1096	}
1097
1098
1099
1100	proc RB_VarNums {toggle {var ""} args} {
1101	# initalize rigid body variable list if not already initialized
1102	# toggle can be:
1103	# add This returns the smallest unused variable number
1104	# sub ## This removes variable ## from the varlist.
1105
1106	if {[info vars ::rb_varlist] == ""} {
1107	set ::rb_varlist ""
1108	}
1109	if {$::rb_varlist == ""} {
1110	set ::rb_varlist [RigidBodyGetVarNums]
1111	}
1112
1113	if {$toggle == "add"} {
1114	set count 1
1115	while {[lsearch $::rb_varlist $count] > 0} {
1116	incr count
1117	}
1118	lappend ::rb_varlist $count
1119	# puts $::rb_varlist
1120	return $count
1121	}
1122	if {$toggle == "sub"} {
1123	set temp ""
1124	foreach v $::rb_varlist {
1125	if {$v != $var} {
1126	lappend temp $v
1127	}
1128	}
1129	set ::rb_varlist $temp
1130	# puts $::rb_varlist
1131	return 0
1132	}
1133	}
1134
1135	proc RB_MMultRef {bodnum matrixnum args} {
1136	# procedure sets or unsets the variable number for the matrix multiplier
1137	# puts "boing:"
1138	if {$::rb_varcheck($bodnum,$matrixnum) == "0"} {
1139	set ::rb_var($bodnum,$matrixnum) [RB_VarNums sub $::rb_var($bodnum,$matrixnum)]
1140	} else {
1141	set ::rb_var($bodnum,$matrixnum) [RB_VarNums add]
1142	}
1143	destroy .viewmatrix
1144	RB_Edit_Matrix $bodnum
1145	}
1146
1147	proc RB_Sort_Swap {bodnum args} {
1148	set count 0
1149	set rb_swap_list ""
1150	for {set coordnum 0} {$coordnum < $::rb_coord_num($bodnum,1)} {incr coordnum} {
1151	if {$::rb_sort($coordnum) == 1} {
1152	incr count
1153	lappend rb_swap_list $coordnum
1154	}
1155	}
1156	if {$count != 2} {
1157	# puts "wrong number of arguments, swap failed"
1158	bell
1159	return
1160	}
1161	# puts "swap happens"
1162	# puts $rb_swap_list
1163	for {set i 1} {$i <= $::rb_matrix_num($bodnum)} {incr i} {
1164	set coord1 [lindex $rb_swap_list 0]
1165	set coord2 [lindex $rb_swap_list 1]
1166	set x1dum $::rb_x($bodnum,$i,$coord1)
1167	set y1dum $::rb_y($bodnum,$i,$coord1)
1168	set z1dum $::rb_z($bodnum,$i,$coord1)
1169	set ::rb_x($bodnum,$i,$coord1) $::rb_x($bodnum,$i,$coord2)
1170	set ::rb_y($bodnum,$i,$coord1) $::rb_y($bodnum,$i,$coord2)
1171	set ::rb_z($bodnum,$i,$coord1) $::rb_z($bodnum,$i,$coord2)
1172	set ::rb_x($bodnum,$i,$coord2) $x1dum
1173	set ::rb_y($bodnum,$i,$coord2) $y1dum
1174	set ::rb_z($bodnum,$i,$coord2) $z1dum
1175	}
1176
1177	}
1178
1179	proc RB_Sort_Inc {bodnum dir args} {
1180	set sortlist ""
1181	for {set count 0} {$count < $::rb_coord_num($bodnum,1)} {incr count} {
1182	if {$::rb_sort($count) == 1} {
1183	lappend sortlist $count
1184	}
1185	}
1186	# puts $sortlist
1187
1188	foreach check $sortlist {
1189	set checkup [expr $check - 1]
1190	set checkdwn [expr $check + 1]
1191	if {$checkup < 0} {
1192	if {$dir == "inc"} {
1193	bell
1194	return
1195	}
1196	}
1197	if {$checkdwn >= $::rb_coord_num($bodnum,1)} {
1198	if {$dir == "dec"} {
1199	bell
1200	return
1201	}
1202	}
1203	}
1204	if {$dir == "dec"} {set sortlist [RB_String_Reverse $sortlist]}
1205
1206	for {set i 1} {$i <= $::rb_matrix_num($bodnum)} {incr i} {
1207	foreach sort $sortlist {
1208	if {$dir == "inc"} {set line1 [expr $sort - 1]}
1209	if {$dir == "dec"} {set line1 [expr $sort + 1]}
1210	set x1dum $::rb_x($bodnum,$i,$line1)
1211	set y1dum $::rb_y($bodnum,$i,$line1)
1212	set z1dum $::rb_z($bodnum,$i,$line1)
1213	set ::rb_x($bodnum,$i,$line1) $::rb_x($bodnum,$i,$sort)
1214	set ::rb_y($bodnum,$i,$line1) $::rb_y($bodnum,$i,$sort)
1215	set ::rb_z($bodnum,$i,$line1) $::rb_z($bodnum,$i,$sort)
1216	set ::rb_x($bodnum,$i,$sort) $x1dum
1217	set ::rb_y($bodnum,$i,$sort) $y1dum
1218	set ::rb_z($bodnum,$i,$sort) $z1dum
1219
1220	set ::rb_sort($sort) 0
1221	if {$dir == "inc"} {set ::rb_sort([expr $sort - 1]) 1}
1222	if {$dir == "dec"} {
1223	foreach relabel $sortlist {
1224	set ::rb_sort([expr $relabel +1]) 1
1225	}
1226	}
1227	}
1228	}
1229
1230	}
1231
1232	proc RB_String_Reverse {string args} {
1233	# puts "$string"
1234	set rstring ""
1235	set len [expr [llength $string] - 1]
1236	while {$len > -1} {
1237	lappend rstring [lindex $string $len]
1238	incr len -1
1239	}
1240	# puts "contents of rstring = $rstring"
1241	return $rstring
1242	}
1243
1244	proc RB_Matrix_Update {bodnum args} {
1245	set temp_mat ""
1246	set temp_damp ""
1247	set temp_var ""
1248	set temp_car ""
1249	set temp_mat_group ""
1250	set temp_car_group ""
1251	set total ""
1252
1253	for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} {
1254	set temp ""
1255	lappend temp_mat $::rb_mult($bodnum,$matrixnum)
1256	lappend temp_var $::rb_var($bodnum,$matrixnum)
1257	lappend temp_damp $::rb_damp($bodnum,$matrixnum)
1258	# puts "temp_damp = $::rb_damp($bodnum,$matrixnum)"
1259	for {set atomnum 0} {$atomnum < $::::rb_coord_num($bodnum,1)} {incr atomnum} {
1260	set temp_cart_triplet "$::rb_x($bodnum,$matrixnum,$atomnum) $::rb_y($bodnum,$matrixnum,$atomnum) $::rb_z($bodnum,$matrixnum,$atomnum)"
1261	lappend temp $temp_cart_triplet
1262	}
1263	lappend temp_car $temp
1264	}
1265
1266	# puts "Matrix Update Info = $bodnum $temp_mat $temp_car"
1267	# puts "Matrix damping = $temp_damp"
1268	# puts "Matrix vars = $temp_var"
1269	SetRigidBodyVar $bodnum $temp_var $temp_damp
1270	RecordMacroEntry "SetRigidBodyVar $bodnum $temp_var $temp_damp" 0
1271	ReplaceRigidBody $bodnum $temp_mat $temp_car $temp_var $temp_damp
1272	RecordMacroEntry "SetRigidBodyVar $bodnum $temp_var $temp_damp" 0
1273	#SetRigidBodyVar $bodnum $temp_var $temp_damp
1274	incr ::expgui(changed)
1275	RB_Load_RBdata
1276	RB_Control_Panel $bodnum
1277	destroy .viewmatrix
1278
1279	}
1280
1281
1282	proc GetImportFormats {} {
1283	global expgui tcl_platform
1284	# only needs to be done once
1285	if [catch {set expgui(importFormatList)}] {
1286	set filelist [glob -nocomplain [file join $expgui(scriptdir) import_*.tcl]]
1287	foreach file $filelist {
1288	set description ""
1289	source $file
1290	if {$description != ""} {
1291	lappend expgui(importFormatList) $description
1292	if {$tcl_platform(platform) == "unix"} {
1293	set extensions "[string tolower $extensions] [string toupper $extensions]"
1294	}
1295	set expgui(extensions_$description) $extensions
1296	set expgui(proc_$description) $procname
1297	}
1298	}
1299	}
1300	}
1301
1302	proc NewBodyTypeWindow {} {
1303	destroy .nbt
1304	toplevel .nbt
1305	putontop .nbt
1306	set con1 .nbt.1
1307	set con2 .nbt.2
1308	set con3 .nbt.3
1309
1310	set bodnum [RB_New_RBnum]
1311	# set bodnum [expr [llength [RigidBodyList]] + 1]
1312	pack [frame $con1 -bd 2 -relief groove] -side top -pady 10
1313	pack [frame $con2 -bd 2 -relief groove] -side top -expand 1 -fill both
1314	pack [frame $con3 -bd 2 -relief groove] -side top
1315	grid [label $con1.lbl -text "New Rigid Body Type $bodnum"] -row 0 -column 0
1316	grid [label $con1.mat -text "Number of Matricies Describing Rigid Body"] -row 1 -column 0
1317
1318
1319
1320	spinbox $con1.matnum -from 1 -to 10 -textvariable ::rb_matrix_num($bodnum) -width 5 -command "RB_Create_Cart $bodnum $con2"
1321	grid $con1.matnum -row 1 -column 1 -padx 10
1322	grid [label $con1.atoms -text "Number of Cartesian Sites"] -row 2 -column 0
1323	spinbox $con1.atomsnum -from 3 -to 1000 -textvariable ::rb_coord_num($bodnum,1) -width 5 -command "RB_Create_Cart $bodnum $con2"
1324	grid $con1.atomsnum -row 2 -column 1 -padx 10
1325
1326
1327	grid [button $con3.save -text "Save \n Rigid Body" -command "RB_Create_Save $bodnum"] -row 0 -column 2 -padx 5 -pady 5
1328	grid [button $con3.print -text "Export Cartesian \n Coordinates to File" -command "RB_CartesianTextFile $bodnum"] -row 0 -column 3 -padx 5
1329	# $con3.print configure -status disable
1330	grid [button $con3.abort -text "Abort \n Rigid Body" -command "destroy .nbt; RB_Control_Panel end"] -row 0 -column 4 -padx 5 -pady 5
1331
1332	RB_Create_Cart $bodnum $con2
1333
1334	bind $con1.atomsnum <Leave> "RB_Create_Cart $bodnum $con2"
1335	bind $con1.atomsnum <Return> "RB_Create_Cart $bodnum $con2"
1336	bind $con1.matnum <Leave> "RB_Create_Cart $bodnum $con2"
1337	bind $con1.matnum <Return> "RB_Create_Cart $bodnum $con2"
1338	}
1339
1340	proc RB_Fixfrag_Load {args} {
1341	destroy .geometry
1342	toplevel .geometry
1343	putontop .geometry
1344	set geo .geometry
1345
1346
1347	pack [frame $geo.con -bd 2 -relief groove] -side top
1348	pack [frame $geo.display -bd 2 -relief groove] -side top -expand 1 -fill both
1349	pack [frame $geo.con2 -bd 2 -relief groove] -side bottom
1350	# pack [frame $geo.save -bd 2 -relief groove] -side bottom
1351
1352	wm title $geo "Fix Molecular Fragment from EXP File"
1353	wm geometry $geo 800x400+10+10
1354
1355	set phase 1
1356	set gcon $geo.con
1357	set gcon2 $geo.con2
1358	set gdisplay $geo.display
1359	set ::gcon_atoms 3
1360
1361	eval tk_optionMenu $geo.con.phaseinput ::rb_phase $::expmap(phaselist)
1362	grid [label $gcon.phaselbl -text "Input Phase"] -row 0 -column 0
1363	grid $gcon.phaseinput -row 0 -column 1
1364	set ::gcon_atoms_total $::expmap(atomlist_$phase)
1365	grid [label $gcon.atomlbl -text "Number of atoms in fragment: "] -row 1 -column 0
1366	spinbox $gcon.atom -from 3 -to [lrange $::expmap(atomlist_$phase) end end] -textvariable ::gcon_atoms -width 5
1367	grid $gcon.atom -row 1 -column 1 -padx 5
1368	grid [button $gcon.atomchoice -text "Choose Start Atom" -command "RB_FixStartAtom $phase $gdisplay $gcon2"] -row 1 -column 2
1369	grid [button $gcon2.save -text "Save and Map \n Rigid Body" -width 15 -command "RB_Geom_Save"] -row 0 -column 0 -padx 5
1370	$gcon2.save config -state disable
1371	grid [button $gcon2.savec -text "Export Cartesian \n Coordinates" -width 15 -command "RB_FixFragSaveCoord"] -row 0 -column 1 -padx 5
1372	$gcon2.savec config -state disable
1373	grid [button $gcon2.abort -text "Abort" -width 15 -command "destroy .geometry"] -row 0 -column 2 -sticky ns -padx 5
1374
1375	}
1376
1377	proc RB_FixFragSaveCoord {args} {
1378	# number of atoms in rigid body ::gcon_atoms
1379	# first atom in rigid body ::gcon_start
1380	# origin list ::gcon_origin_list
1381
1382	set vector1list "X"
1383	set vector2list "Y"
1384
1385	lappend vector1list [expr $::geom_x1 - [expr $::gcon_start -1]]
1386	lappend vector1list [expr $::geom_x2 - [expr $::gcon_start -1]]
1387	lappend vector2list [expr $::geom_y1 - [expr $::gcon_start -1]]
1388	lappend vector2list [expr $::geom_y2 - [expr $::gcon_start -1]]
1389
1390	set ::gcon_origin_list ""
1391	foreach item $::rb_atom_range {
1392	if {$::rb_atom_origin_set($item) == 1} {
1393	set temp [expr $item - [expr $::gcon_start - 1]]
1394	lappend ::gcon_origin_list $temp
1395	}
1396	}
1397
1398	set temp1 [ExtractRigidBody $::rb_phase $::gcon_atoms $::gcon_start $::gcon_origin_list $vector1list $vector2list]
1399	if {[lindex $temp1 0] == {} \|\| [lindex $temp1 1] == {} \|\| [lindex $temp1 2] == {}} {
1400	}
1401
1402	set coordlist ""
1403	lappend coordlist [lindex $temp1 2]
1404	# puts $coordlist
1405
1406	set bodnum [RB_New_RBnum]
1407	# puts "body number = $bodnum"
1408	set coordnum 0
1409	# set ::rb_damp($bodnum,1) 0
1410	set ::rb_coord_num($bodnum,1) $::gcon_atoms
1411
1412	catch {array unset ::rb_x $bodnum,1,*}
1413	catch {array unset ::rb_y $bodnum,1,*}
1414	catch {array unset ::rb_z $bodnum,1,*}
1415
1416
1417	foreach coord $coordlist {
1418
1419	set ::rb_x($bodnum,1,$coordnum) [lindex $coord 1]
1420	set ::rb_y($bodnum,1,$coordnum) [lindex $coord 2]
1421	set ::rb_z($bodnum,1,$coordnum) [lindex $coord 3]
1422	incr coordnum
1423	}
1424
1425
1426	NewBodyTypeWindow
1427	destroy .geometry
1428	# RB_Control_Panel 0
1429
1430
1431	}
1432
1433	proc RB_FixStartAtom {phase gdisplay gcon2 args} {
1434	set ::gcon_start ""
1435	set possible_start [RigidStartAtoms $phase $::gcon_atoms]
1436
1437	if {$possible_start == ""} {
1438	set ::gdisplay $gdisplay
1439	#grid [label $ca.stop -text "Warning, action failed due to lack of unmapped atoms."] -row 0 -column 0
1440	#grid [button $ca.cont -text "continue" -command "destroy $ca"] -row 1 -column 0
1441	MyMessageBox -parent $gdisplay \
1442	-message "There are not enough atoms in this phase that are not already mapped to a rigid body to use."
1443	return
1444	}
1445
1446	catch {destroy .chooseatom}
1447	set ca .chooseatom
1448	toplevel $ca
1449	wm title $ca "Choose Atom"
1450
1451	# puts $atomlist
1452	foreach {top main side lbl} [MakeScrollTable $ca] {}
1453
1454	set row 0
1455	set column 0
1456	foreach atom $possible_start {
1457	set label "[atominfo $phase $atom label] \($atom\)"
1458	button $main.$atom -text $label -command "set ::gcon_start $atom; destroy $ca"
1459
1460	incr row
1461	if {$row > 5} {
1462	set row 1
1463	incr column
1464	}
1465	grid $main.$atom -row $row -column $column -padx 5 -pady 5
1466	}
1467	ResizeScrollTable $ca
1468	putontop $ca
1469	tkwait window $ca
1470	afterputontop
1471	$gcon2.save config -state normal
1472	$gcon2.savec config -state normal
1473	RB_Atom_Fixlist $phase $gdisplay
1474	}
1475
1476	proc RB_Atom_Fixlist {phase gdisplay} {
1477	# set ::gcon_start ""
1478	set start_loc [lsearch $::expmap(atomlist_$phase) $::gcon_start]
1479	set ::rb_atom_range [lrange $::expmap(atomlist_$phase) $start_loc [expr $start_loc + $::gcon_atoms - 1]]
1480	# puts "location = $start_loc range = $::rb_atom_range"
1481	set rownum 1
1482	set colnum 1
1483
1484	eval destroy [winfo children $gdisplay]
1485	grid [frame $gdisplay.lbl -bd 2 -relief groove] -row 0 -column 0
1486	grid [frame $gdisplay.atoms -bd 2 -relief groove] -row 1 -column 0
1487	grid [frame $gdisplay.param -bd 2 -relief groove] -row 1 -column 1
1488
1489	grid [label $gdisplay.lbl.state -text "Select atoms to define centroid for origin"] -row 0 -column 0
1490	# grid [button $gdisplay.lbl.set -text "Set Origin" -command "RB_Atom_Origin_Set"] -row 3 -column 0
1491
1492	foreach {top main side lbl} [MakeScrollTable $gdisplay.atoms] {}
1493	eval destroy [winfo children $main]
1494	foreach atom $::rb_atom_range {
1495
1496
1497	if {[expr $colnum % 4] == 0} {incr rownum; set colnum 1}
1498	set atomid [atominfo $phase $atom label]
1499	# puts $atomid
1500	set ::rb_atom_origin_set($atom) 1
1501	grid [checkbutton $main.$atom -text "$atomid" -variable ::rb_atom_origin_set($atom)] -row $rownum -column $colnum
1502	incr colnum
1503
1504	}
1505	ResizeScrollTable $gdisplay.atoms
1506
1507
1508	set paramlist $gdisplay.param
1509	# [atominfo $phase $::rb_atom_range label]
1510	grid [label $paramlist.lbl -text "Define Axes"] -row 0 -column 0 -columnspan 2
1511	grid [label $paramlist.lbl1 -text "Atom 1"] -row 1 -column 0
1512	grid [label $paramlist.lbl2 -text "Atom 2"] -row 1 -column 1
1513	grid [label $paramlist.lblx -text "Choose two atoms to define vector for x-axis: "] -row 2 -column 0 -pady 10 -columnspan 2
1514	grid [label $paramlist.lbly -text "Choose two atoms to define second vector defining xy plane: "] -row 4 -column 0 -pady 10 -columnspan 2
1515
1516	set atom_info_list ""
1517	set atom_list ""
1518	foreach atom $::rb_atom_range {
1519	lappend atom_info_list $atom
1520	lappend atom_info_list [atominfo $phase $atom label]
1521	lappend atom_list [atominfo $phase $atom label]
1522	}
1523
1524	# puts $atom_info_list
1525	set ::rb_param_x1 [lindex $atom_list 0]
1526	set ::rb_param_x2 [lindex $atom_list 1]
1527	set ::rb_param_y1 [lindex $atom_list 0]
1528	set ::rb_param_y2 [lindex $atom_list 2]
1529	set ::geom_x1 [lindex $::rb_atom_range 0]
1530	set ::geom_x2 [lindex $::rb_atom_range 1]
1531	set ::geom_y1 [lindex $::rb_atom_range 0]
1532	set ::geom_y2 [lindex $::rb_atom_range 2]
1533
1534	set menu [eval tk_optionMenu $paramlist.x1 ::rb_param_x1 $atom_list]
1535	foreach item $atom {
1536	set max [llength $atom]
1537	for {set count 0} {$count <= [expr $max - 1]} {incr count} {
1538	$menu entryconfig $count -command "set ::geom_x1 [lindex $atom_info_list [expr $count*2]]"
1539	}
1540	}
1541
1542	set menu [eval tk_optionMenu $paramlist.x2 ::rb_param_x2 $atom_list]
1543	foreach item $atom {
1544	set max [llength $atom]
1545	for {set count 0} {$count <= [expr $max - 1]} {incr count} {
1546	$menu entryconfig $count -command "set ::geom_x2 [lindex $atom_info_list [expr $count*2]]"
1547	}
1548	}
1549
1550	set menu [eval tk_optionMenu $paramlist.y1 ::rb_param_y1 $atom_list]
1551	foreach item $atom {
1552	set max [llength $atom]
1553	for {set count 0} {$count <= [expr $max - 1]} {incr count} {
1554	$menu entryconfig $count -command "set ::geom_y1 [lindex $atom_info_list [expr $count*2]]"
1555	}
1556	}
1557
1558	set menu [eval tk_optionMenu $paramlist.y2 ::rb_param_y2 $atom_list]
1559	foreach item $atom {
1560	set max [llength $atom]
1561	for {set count 0} {$count <= [expr $max - 1]} {incr count} {
1562	$menu entryconfig $count -command "set ::geom_y2 [lindex $atom_info_list [expr $count*2]]"
1563	}
1564	}
1565
1566
1567	grid $paramlist.x1 -row 3 -column 0
1568	grid $paramlist.x2 -row 3 -column 1
1569	grid $paramlist.y1 -row 5 -column 0
1570	grid $paramlist.y2 -row 5 -column 1
1571
1572
1573	$paramlist.x1 config -width 4
1574	$paramlist.x2 config -width 4
1575	$paramlist.y1 config -width 4
1576	$paramlist.y2 config -width 4
1577
1578	}
1579
1580
1581	proc RB_Atom_Origin_Set {args} {
1582	set ::rb_origin_list ""
1583	foreach item $::rb_atom_range {
1584	if {$::rb_atom_origin_set($item) == 1} {
1585	lappend ::rb_origin_list $item
1586	}
1587	}
1588	# puts "Origin list = $::rb_origin_list"
1589	}
1590
1591	proc RB_Geom_Save {args} {
1592	# number of atoms in rigid body ::gcon_atoms
1593	# first atom in rigid body ::gcon_start
1594	# origin list ::gcon_origin_list
1595
1596	set vector1list "X"
1597	set vector2list "Y"
1598
1599	lappend vector1list [expr $::geom_x1 - [expr $::gcon_start -1]]
1600	lappend vector1list [expr $::geom_x2 - [expr $::gcon_start -1]]
1601	lappend vector2list [expr $::geom_y1 - [expr $::gcon_start -1]]
1602	lappend vector2list [expr $::geom_y2 - [expr $::gcon_start -1]]
1603
1604	set ::gcon_origin_list ""
1605	foreach item $::rb_atom_range {
1606	if {$::rb_atom_origin_set($item) == 1} {
1607	set temp [expr $item - [expr $::gcon_start - 1]]
1608	lappend ::gcon_origin_list $temp
1609	}
1610	}
1611	# puts "Origin list = $::gcon_origin_list"
1612	# puts "vector 1 list = $vector1list"
1613	# puts "vector 2 list = $vector2list"
1614	# puts "number atoms = $::gcon_atoms"
1615	# puts "start atom = $::gcon_start"
1616
1617	set temp1 [ExtractRigidBody $::rb_phase $::gcon_atoms $::gcon_start $::gcon_origin_list $vector1list $vector2list]
1618	if {[lindex $temp1 0] == {} \|\| [lindex $temp1 1] == {} \|\| [lindex $temp1 2] == {}} {
1619	# puts "Geometry Crashed"
1620	}
1621	#puts "string 1 = [lindex $temp1 0]"
1622	#puts "string 2 = [lindex $temp1 1]"
1623	#puts "string 3 = [lindex $temp1 2]"
1624
1625	set cartesian ""
1626	lappend cartesian [lindex $temp1 2]
1627	#puts "Cartesian = $cartesian"
1628
1629	set bodnum [AddRigidBody 1 $cartesian]
1630	# set ::rb_damp($bodnum,1) 0
1631	set ::rb_coord_num($bodnum,1) $::gcon_atoms
1632
1633	MapRigidBody $::rb_phase $bodnum $::gcon_start [lindex $temp1 0] [lindex $temp1 1]
1634	RecordMacroEntry "MapRigidBody $::rb_phase $bodnum $::gcon_start [lindex $temp1 0] [lindex $temp1 1]" 0
1635	destroy .geometry
1636	RB_Control_Panel 0
1637	}
1638
1639	proc RB_Refine_Con {args} {
1640	catch {destroy .refcon}
1641	set con .refcon
1642	toplevel $con
1643	wm title $con "Rigid Body Refinement Controls"
1644	wm geometry $con 1150x600+10+10
1645	set ::rb_var_list ""
1646	set ::rb_var_list_tls ""
1647	set ::varnum 1
1648	set ::rb_var_name "var$::varnum"
1649	# putontop $con
1650	grid [frame $con.info -bd 2 -relief groove] -row 1 -column 0 -sticky news
1651	grid columnconfig $con 0 -weight 1
1652	grid [frame $con.con -bd 2 -relief groove] -row 0 -column 0
1653	grid [frame $con.terminate -bd 2 -relief groove] -row 2 -column 0
1654
1655	#bandaid fix: load all mapping data
1656	foreach phase $::expmap(phaselist) {
1657	foreach bodnum [RigidBodyList] {
1658	foreach mapnum [RigidBodyMappingList $phase $bodnum] {
1659	RB_Load_Mapdata $phase $bodnum $mapnum
1660	}
1661	}
1662	}
1663
1664	#grid rowconfig $con 0 -weight 1
1665
1666	foreach {top main side lbl} [MakeScrollTable $con.info] {}
1667	grid [label $top.rb -text "Body"] -row 1 -column 1 -padx 3
1668	grid [label $top.phase -text "Ph"] -row 1 -column 2 -padx 3
1669	grid [label $top.mapnum -text "Map"] -row 1 -column 3 -padx 3
1670	grid [label $top.x -text "X"] -row 1 -column 4 -padx 3
1671	grid [label $top.y -text "Y"] -row 1 -column 5 -padx 3
1672	grid [label $top.z -text "Z"] -row 1 -column 6 -padx 3
1673	grid [label $top.b1 -text " "] -row 1 -column 7 -padx 3
1674	grid [label $top.e1 -text "E1"] -row 1 -column 8 -padx 3
1675	grid [label $top.e2 -text "E2"] -row 1 -column 9 -padx 3
1676	grid [label $top.e3 -text "E3"] -row 1 -column 10 -padx 3
1677	grid [label $top.tlscon1 -text "on/off"] -row 1 -column 11 -padx 3
1678	# grid [label $top.b2 -text " "] -row 1 -column 11 -padx 3
1679	grid [label $top.t11 -text "T11"] -row 1 -column 12 -padx 3
1680	grid [label $top.t22 -text "T22"] -row 1 -column 13 -padx 3
1681	grid [label $top.t33 -text "T33"] -row 1 -column 14 -padx 3
1682	grid [label $top.t12 -text "T12"] -row 1 -column 15 -padx 3
1683	grid [label $top.t13 -text "T13"] -row 1 -column 16 -padx 3
1684	grid [label $top.t23 -text "T23"] -row 1 -column 17 -padx 3
1685	grid [label $top.b3 -text " "] -row 1 -column 18 -padx 3
1686	grid [label $top.l11 -text "L11"] -row 1 -column 19 -padx 3
1687	grid [label $top.l22 -text "L22"] -row 1 -column 20 -padx 3
1688	grid [label $top.l33 -text "L33"] -row 1 -column 21 -padx 3
1689	grid [label $top.l12 -text "L12"] -row 1 -column 22 -padx 3
1690	grid [label $top.l13 -text "L13"] -row 1 -column 23 -padx 3
1691	grid [label $top.l23 -text "L23"] -row 1 -column 24 -padx 3
1692	grid [label $top.zb4 -text " "] -row 1 -column 25 -padx 3
1693	grid [label $top.s12 -text "S12"] -row 1 -column 26 -padx 3
1694	grid [label $top.s13 -text "S13"] -row 1 -column 27 -padx 3
1695	grid [label $top.s21 -text "S21"] -row 1 -column 28 -padx 3
1696	grid [label $top.s23 -text "S23"] -row 1 -column 29 -padx 3
1697	grid [label $top.s31 -text "S31"] -row 1 -column 30 -padx 3
1698	grid [label $top.s32 -text "S32"] -row 1 -column 31 -padx 3
1699	grid [label $top.saa -text "SAA"] -row 1 -column 32 -padx 3
1700	grid [label $top.sbb -text "SBB"] -row 1 -column 33 -padx 3
1701
1702	grid [label $top.refcoord -text "Origin"] -row 0 -column 4 -padx 5 -columnspan 3
1703	grid [label $top.refeuler -text "Euler Angles"] -row 0 -column 8 -padx 5 -columnspan 3
1704	grid [label $top.tlscon2 -text "TLS"] -row 0 -column 11
1705	grid [label $top.tls -text "TLS"] -row 0 -column 12 -padx 5 -columnspan 6
1706	# grid [label $top.atoms -text "Atoms in Mapping"] -row 0 -column 6 -padx 5 -columnspan 10
1707
1708	#Determine number of rigid bodies and rigid body mappings
1709	set rb_num [RigidBodyList]
1710	set row 1
1711	foreach phasenum $::expmap(phaselist) {
1712	foreach bodnum $rb_num {
1713	set rb_map_num($phasenum,$bodnum) [RigidBodyMappingList $phasenum $bodnum]
1714
1715	foreach mapnum $rb_map_num($phasenum,$bodnum) {
1716	# puts "mapnum = $mapnum"
1717	# grid [checkbutton $main.check($phasenum,$bodnum,$mapnum)] -row $row -column 0
1718	grid [label $main.body($phasenum,$bodnum,$mapnum) -text $bodnum] -row $row -column 1
1719	grid [label $main.phase($phasenum,$bodnum,$mapnum) -text $phasenum] -row $row -column 2
1720	grid [label $main.map($phasenum,$bodnum,$mapnum) -text $mapnum] -row $row -column 3
1721	RB_Load_Vars $phasenum $bodnum $mapnum
1722	# puts "the checkbutton variable is $::rb_var($phasenum,$bodnum,$mapnum,tls)"
1723
1724	# puts $main
1725	grid [button $main.cfefx($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.cfefx($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,x) -width 5] -row $row -column 4
1726	grid [button $main.cfefy($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.cfefy($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,y) -width 5] -row $row -column 5
1727	grid [button $main.cfefz($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.cfefz($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,z) -width 5] -row $row -column 6
1728	grid [label $main.b1($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 7
1729
1730	grid [button $main.eref1($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.eref1($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,e1) -width 5] -row $row -column 8
1731	grid [button $main.eref2($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.eref2($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,e2) -width 5] -row $row -column 9
1732	grid [button $main.eref3($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.eref3($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,e3) -width 5] -row $row -column 10
1733	# grid [label $main.b2($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 11
1734
1735	grid [checkbutton $main.tlscon($phasenum,$bodnum,$mapnum) -variable ::rb_var($phasenum,$bodnum,$mapnum,tls) -command "RB_TLS_Onoff $phasenum $main $bodnum $mapnum" -width 5] -row $row -column 11
1736
1737
1738	grid [button $main.t11ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t11ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t11) -width 5] -row $row -column 12
1739	grid [button $main.t22ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t22ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t22) -width 5] -row $row -column 13
1740	grid [button $main.t33ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t33ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t33) -width 5] -row $row -column 14
1741	grid [button $main.t12ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t12ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t12) -width 5] -row $row -column 15
1742	grid [button $main.t13ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t13ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t13) -width 5] -row $row -column 16
1743	grid [button $main.t23ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t23ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t23) -width 5] -row $row -column 17
1744	grid [label $main.b3($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 18
1745
1746	grid [button $main.l11ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l11ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l11) -width 5] -row $row -column 19
1747	grid [button $main.l22ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l22ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l22) -width 5] -row $row -column 20
1748	grid [button $main.l33ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l33ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l33) -width 5] -row $row -column 21
1749	grid [button $main.l12ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l12ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l12) -width 5] -row $row -column 22
1750	grid [button $main.l13ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l13ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l13) -width 5] -row $row -column 23
1751	grid [button $main.l23ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l23ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l23) -width 5] -row $row -column 24
1752	grid [label $main.b4($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 25
1753
1754	grid [button $main.s12ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s12ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s12) -width 5] -row $row -column 26
1755	grid [button $main.s13ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s13ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s13) -width 5] -row $row -column 27
1756	grid [button $main.s21ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s21ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s21) -width 5] -row $row -column 28
1757	grid [button $main.s23ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s23ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s23) -width 5] -row $row -column 29
1758	grid [button $main.s31ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s31ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s31) -width 5] -row $row -column 30
1759	grid [button $main.s32ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s32ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s32) -width 5] -row $row -column 31
1760	grid [button $main.saaref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.saaref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,saa) -width 5] -row $row -column 32
1761	grid [button $main.sbbref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.sbbref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,sbb) -width 5] -row $row -column 33
1762
1763	RB_TLS_Onoff $phasenum $main $bodnum $mapnum
1764
1765
1766	# set col 4
1767	set atomnum $::rb_map_beginning($phasenum,$bodnum,$mapnum)
1768	# puts "first atom = $atomnum"
1769	# set atomlist "atoms in rigid body #$bodnum: "
1770	set atomlist "atoms in rigid body: "
1771	for {set j 1} {$j <=$::rb_coord_num($bodnum,1)} {incr j} {
1772	set atom [atominfo $phasenum $atomnum label]
1773	lappend atomlist $atom
1774	# grid [label $main.rb_site$phasenum$mapnum$j -text "$atom"] -row [expr $row +1] -column $col -padx 5
1775	incr atomnum
1776	# incr col
1777	}
1778	grid [label $main.rb_site$phasenum$bodnum$mapnum -text "$atomlist"] -row [expr $row + 1] -column 4 -padx 5 -columnspan 999 -sticky w
1779	incr row 2
1780	}
1781	}
1782	}
1783	ResizeScrollTable $con.info
1784	set ::rbaddresses [winfo children .refcon.info.can.f]
1785
1786	set ::rb_var_name "var$::varnum"
1787	set free "free"
1788	set const ""
1789
1790	grid [label $con.con.lbl -text "Set Variables Selected Below"] -row 1 -column 1
1791	grid [button $con.con.free -width 22 -text "Set Free Variable" -command {RB_Con_But_Proc $::rbaddresses free}] -row 2 -column 1
1792	grid [button $con.con.const -width 22 -text "Do Not Refine Variables" -command {RB_Con_But_Proc $::rbaddresses ""}] -row 3 -column 1
1793	grid [button $con.con.var -width 22 -text "Set Constrained Variables" -command {RB_Con_But_Proc $::rbaddresses $::rb_var_name; incr ::varnum; set ::rb_var_name "var$::varnum"}] -row 4 -column 1
1794	grid [entry $con.con.vare -textvariable ::rb_var_name -width 5] -row 4 -column 2
1795	grid [button $con.con.clear -width 22 -text "Clear All Variables" -command {RB_Variable_Clear}] -row 5 -column 1
1796
1797	grid [label $con.terminate.originlabel -text "Origin Damping Factor "] -row 5 -column 1
1798	eval tk_optionMenu $con.terminate.origindamp ::rb_damp_origin 0 1 2 3 4 5 6 7 8 9
1799	grid $con.terminate.origindamp -row 5 -column 2
1800	$con.terminate.origindamp config -width 4 -state disable
1801
1802	grid [label $con.terminate.anglelabel -text "Angle Damping Factor "] -row 6 -column 1
1803	eval tk_optionMenu $con.terminate.angledamp ::rb_damp_angle 0 1 2 3 4 5 6 7 8 9
1804	grid $con.terminate.angledamp -row 6 -column 2
1805	$con.terminate.angledamp config -width 4 -state disable
1806
1807	grid [button $con.terminate.save -width 22 -text "Assign Variables and Save" -command RB_Var_Assign] -row 7 -column 1 -columnspan 2
1808	grid [button $con.terminate.abort -width 22 -text "Abort" -command {destroy .refcon}] -row 8 -column 1 -columnspan 2
1809
1810	}
1811
1812	proc RB_Variable_Clear {} {
1813	foreach var $::rb_var_list {
1814	set $var ""
1815	}
1816	foreach var $::rb_var_list_tls {
1817	set $var ""
1818	}
1819
1820	}
1821
1822	proc RB_Con_But_Proc {addresses change args} {
1823	# puts "$addresses $change"
1824	foreach address $addresses {
1825	set a [eval $address cget -bg]
1826	if {$a == "yellow"} {
1827	set var [eval $address cget -textvariable]
1828	set $var $change
1829	$address config -relief raised -bg lightgray
1830	}
1831	}
1832	}
1833
1834	#procedure to turn buttons on (sunken yellow) and off (lightgray raised).
1835	proc RB_Con_Button {address args} {
1836	set a [eval $address cget -relief]
1837	if {$a == "raised"} {
1838	$address config -relief sunken -bg yellow
1839	}
1840	if {$a == "sunken"} {
1841	$address config -relief raised
1842	$address config -bg lightgray
1843	}
1844	}
1845
1846
1847
1848	#procedure to determine next available variable number for GSAS
1849	proc RB_Var_Gen {varcount args} {
1850	while {[lsearch $::rb_varlist $varcount] != -1} {incr varcount}
1851	lappend ::rb_varlist $varcount
1852	return $varcount
1853	}
1854
1855	#procedure to assign variable names to relationships
1856	proc RB_Var_Assign {args} {
1857	set ::rb_varlist [RigidBodyGetVarNums]
1858	set varcount 1
1859	set varlist ""
1860	catch {array unset rb_var_temp}
1861	foreach var $::rb_var_list {
1862	if {[set $var] == ""} {
1863	set $var 0
1864	} elseif {[set $var] == "free"} {
1865	set $var [RB_Var_Gen $varcount]
1866	set varcount [set $var]
1867	} else {
1868	# puts [lsearch $varlist [set $var]]
1869	if {[lsearch $varlist [set $var]] == -1} {
1870	lappend varlist [set $var]
1871	# puts $varlist
1872	set rb_variable([set $var]) [RB_Var_Gen $varcount]
1873	set $var $rb_variable([set $var])
1874
1875	} else {
1876	set $var $rb_variable([set $var])
1877	}
1878	}
1879	}
1880
1881	foreach var $::rb_var_list_tls {
1882	if {[set $var] == ""} {
1883	set $var 0
1884	} elseif {[set $var] == "free"} {
1885	set $var [RB_Var_Gen $varcount]
1886	set varcount [set $var]
1887	} else {
1888	# puts [lsearch $varlist [set $var]]
1889	if {[lsearch $varlist [set $var]] == -1} {
1890	lappend varlist [set $var]
1891	# puts $varlist
1892	set rb_variable([set $var]) [RB_Var_Gen $varcount]
1893	set $var $rb_variable([set $var])
1894
1895	} else {
1896	set $var $rb_variable([set $var])
1897	}
1898	}
1899	}
1900
1901	RB_Var_Save
1902	incr ::expgui(changed)
1903	destroy .refcon
1904	}
1905
1906	#procedure for enabling refinement flags
1907	proc RB_Ref_FlagEnable {phasenum bodnum mapnum var val args} {
1908	set atomlist ""
1909	set atomnum $::rb_map_beginning($phasenum,$bodnum,$mapnum)
1910	for {set j 1} {$j <=$::rb_coord_num($bodnum,1)} {incr j} {
1911	lappend atomlist $atomnum
1912	incr atomnum
1913	}
1914	atominfo $phasenum $atomlist $var set $val
1915
1916	}
1917
1918
1919
1920
1921	#procedure to send variable numbers to EXP file.
1922	proc RB_Var_Save {args} {
1923
1924	#Determine number of rigid bodies and rigid body mappings
1925	set rb_num [RigidBodyList]
1926	foreach phasenum $::expmap(phaselist) {
1927	foreach bodnum $rb_num {
1928	set rb_map_num($phasenum,$bodnum) [RigidBodyMappingList $phasenum $bodnum]
1929	foreach mapnum $rb_map_num($phasenum,$bodnum) {
1930	set refcoordflag 0
1931	set reftlsflag 0
1932	set rb_list "$::rb_var($phasenum,$bodnum,$mapnum,x) \
1933	$::rb_var($phasenum,$bodnum,$mapnum,y) $::rb_var($phasenum,$bodnum,$mapnum,z) \
1934	$::rb_var($phasenum,$bodnum,$mapnum,e1) $::rb_var($phasenum,$bodnum,$mapnum,e2) \
1935	$::rb_var($phasenum,$bodnum,$mapnum,e3) 0 0 0"
1936	RigidBodyVary $phasenum $bodnum $mapnum $rb_list
1937	RecordMacroEntry "incr expgui(changed); RigidBodyVary $phasenum $bodnum $mapnum [list $rb_list]" 0
1938	foreach test $rb_list {
1939	if {$test != 0} {
1940	set refcoordflag 1
1941	}
1942	}
1943	RB_Ref_FlagEnable $phasenum $bodnum $mapnum xref $refcoordflag
1944
1945	if {$::rb_var($phasenum,$bodnum,$mapnum,tls) == 1} {
1946	set rb_tls "$::rb_var($phasenum,$bodnum,$mapnum,t11) $::rb_var($phasenum,$bodnum,$mapnum,t22) \
1947	$::rb_var($phasenum,$bodnum,$mapnum,t33) $::rb_var($phasenum,$bodnum,$mapnum,t12) \
1948	$::rb_var($phasenum,$bodnum,$mapnum,t13) $::rb_var($phasenum,$bodnum,$mapnum,t23) \
1949	$::rb_var($phasenum,$bodnum,$mapnum,l11) $::rb_var($phasenum,$bodnum,$mapnum,l22) \
1950	$::rb_var($phasenum,$bodnum,$mapnum,l33) $::rb_var($phasenum,$bodnum,$mapnum,l12) \
1951	$::rb_var($phasenum,$bodnum,$mapnum,l13) $::rb_var($phasenum,$bodnum,$mapnum,l23) \
1952	$::rb_var($phasenum,$bodnum,$mapnum,s12) $::rb_var($phasenum,$bodnum,$mapnum,s13) \
1953	$::rb_var($phasenum,$bodnum,$mapnum,s21) $::rb_var($phasenum,$bodnum,$mapnum,s23) \
1954	$::rb_var($phasenum,$bodnum,$mapnum,s31) $::rb_var($phasenum,$bodnum,$mapnum,s32) \
1955	$::rb_var($phasenum,$bodnum,$mapnum,saa) $::rb_var($phasenum,$bodnum,$mapnum,sbb)"
1956	# puts "TLS param save for $rb_tls"
1957	RigidBodyTLSVary $phasenum $bodnum $mapnum $rb_tls
1958	RecordMacroEntry "RigidBodyTLSVary $phasenum $bodnum $mapnum [list $rb_tls]" 0
1959	foreach test $rb_tls {
1960	if {$test != 0} {
1961	set reftlsflag 1
1962	}
1963	}
1964	RB_Ref_FlagEnable $phasenum $bodnum $mapnum uref $reftlsflag
1965	}
1966	incr ::expgui(changed)
1967	#RecordMacroEntry "incr expgui(changed)" 0
1968
1969	}
1970	}
1971	# puts "phasenumber is $phasenum"
1972	DisplayAllAtoms $phasenum
1973	#need to track body number from button on notebook page. Below is a temporary fix
1974	RB_Control_Panel $::rb_panel
1975	# RB_Populate $::rb_notebook 1
1976	}
1977	}
1978
1979	# procedure to turn tls buttons on or off
1980	proc RB_TLS_Onoff {phasenum main bodnum mapnum} {
1981
1982	lappend tlsparam $main.t11ref($phasenum,$bodnum,$mapnum) $main.t22ref($phasenum,$bodnum,$mapnum) $main.t33ref($phasenum,$bodnum,$mapnum) \
1983	$main.t12ref($phasenum,$bodnum,$mapnum) $main.t13ref($phasenum,$bodnum,$mapnum) $main.t23ref($phasenum,$bodnum,$mapnum) \
1984	$main.l11ref($phasenum,$bodnum,$mapnum) $main.l22ref($phasenum,$bodnum,$mapnum) $main.l33ref($phasenum,$bodnum,$mapnum) \
1985	$main.l12ref($phasenum,$bodnum,$mapnum) $main.l13ref($phasenum,$bodnum,$mapnum) $main.l23ref($phasenum,$bodnum,$mapnum) \
1986	$main.s12ref($phasenum,$bodnum,$mapnum) $main.s13ref($phasenum,$bodnum,$mapnum) $main.s21ref($phasenum,$bodnum,$mapnum) \
1987	$main.s23ref($phasenum,$bodnum,$mapnum) $main.s31ref($phasenum,$bodnum,$mapnum) $main.s32ref($phasenum,$bodnum,$mapnum) \
1988	$main.saaref($phasenum,$bodnum,$mapnum) $main.sbbref($phasenum,$bodnum,$mapnum)
1989	# puts $tlsparam
1990	if {$::rb_var($phasenum,$bodnum,$mapnum,tls) == 0} {
1991	RigidBodyEnableTLS $phasenum $bodnum $mapnum 0
1992	foreach x $tlsparam {
1993	$x config -state disable -relief sunken
1994	}
1995	} else {
1996	RigidBodyEnableTLS $phasenum $bodnum $mapnum 1
1997	foreach x $tlsparam {
1998	$x config -state normal -relief raised
1999	}
2000	}
2001	}
2002
2003
2004	proc RB_Load_Vars {phasenum bodnum mapnum args} {
2005	foreach var $::rb_map_positionvars($phasenum,$bodnum,$mapnum) {
2006	catch {unset temp($var)}
2007	}
2008
2009	foreach var $::rb_map_positionvars($phasenum,$bodnum,$mapnum) {
2010	if {[info exists temp($var)] == "0"} {
2011	set temp($var) $var
2012	} else {
2013	lappend mulvarlist $var
2014	}
2015	}
2016
2017	foreach var $::rb_map_tls_var($phasenum,$bodnum,$mapnum) {
2018	if {[info exists temp($var)] == "0"} {
2019	set temp($var) $var
2020	} else {
2021	lappend mulvarlist $var
2022	}
2023	}
2024
2025	set ::rb_var($phasenum,$bodnum,$mapnum,x) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 0] $mulvarlist]
2026	set ::rb_var($phasenum,$bodnum,$mapnum,y) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 1] $mulvarlist]
2027	set ::rb_var($phasenum,$bodnum,$mapnum,z) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 2] $mulvarlist]
2028
2029	lappend ::rb_var_list ::rb_var($phasenum,$bodnum,$mapnum,x) ::rb_var($phasenum,$bodnum,$mapnum,y) ::rb_var($phasenum,$bodnum,$mapnum,z)
2030
2031	set ::rb_var($phasenum,$bodnum,$mapnum,e1) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 3] $mulvarlist]
2032	set ::rb_var($phasenum,$bodnum,$mapnum,e2) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 4] $mulvarlist]
2033	set ::rb_var($phasenum,$bodnum,$mapnum,e3) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 5] $mulvarlist]
2034
2035	lappend ::rb_var_list ::rb_var($phasenum,$bodnum,$mapnum,e1) ::rb_var($phasenum,$bodnum,$mapnum,e2) ::rb_var($phasenum,$bodnum,$mapnum,e3)
2036
2037	if {$::rb_map_tls_var($phasenum,$bodnum,$mapnum) != ""} {
2038
2039
2040	set ::rb_var($phasenum,$bodnum,$mapnum,t11) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 0] $mulvarlist]
2041	set ::rb_var($phasenum,$bodnum,$mapnum,t22) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 1] $mulvarlist]
2042	set ::rb_var($phasenum,$bodnum,$mapnum,t33) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 2] $mulvarlist]
2043	set ::rb_var($phasenum,$bodnum,$mapnum,t12) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 3] $mulvarlist]
2044	set ::rb_var($phasenum,$bodnum,$mapnum,t13) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 4] $mulvarlist]
2045	set ::rb_var($phasenum,$bodnum,$mapnum,t23) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 5] $mulvarlist]
2046
2047	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t11) ::rb_var($phasenum,$bodnum,$mapnum,t22) ::rb_var($phasenum,$bodnum,$mapnum,t33)
2048	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t12) ::rb_var($phasenum,$bodnum,$mapnum,t13) ::rb_var($phasenum,$bodnum,$mapnum,t23)
2049
2050	set ::rb_var($phasenum,$bodnum,$mapnum,l11) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 6] $mulvarlist]
2051	set ::rb_var($phasenum,$bodnum,$mapnum,l22) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 7] $mulvarlist]
2052	set ::rb_var($phasenum,$bodnum,$mapnum,l33) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 8] $mulvarlist]
2053	set ::rb_var($phasenum,$bodnum,$mapnum,l12) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 9] $mulvarlist]
2054	set ::rb_var($phasenum,$bodnum,$mapnum,l13) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 10] $mulvarlist]
2055	set ::rb_var($phasenum,$bodnum,$mapnum,l23) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 11] $mulvarlist]
2056
2057	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l11) ::rb_var($phasenum,$bodnum,$mapnum,l22) ::rb_var($phasenum,$bodnum,$mapnum,l33)
2058	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l12) ::rb_var($phasenum,$bodnum,$mapnum,l13) ::rb_var($phasenum,$bodnum,$mapnum,l23)
2059
2060	set ::rb_var($phasenum,$bodnum,$mapnum,s12) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 12] $mulvarlist]
2061	set ::rb_var($phasenum,$bodnum,$mapnum,s13) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 13] $mulvarlist]
2062	set ::rb_var($phasenum,$bodnum,$mapnum,s21) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 14] $mulvarlist]
2063	set ::rb_var($phasenum,$bodnum,$mapnum,s23) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 15] $mulvarlist]
2064	set ::rb_var($phasenum,$bodnum,$mapnum,s31) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 16] $mulvarlist]
2065	set ::rb_var($phasenum,$bodnum,$mapnum,s32) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 17] $mulvarlist]
2066	set ::rb_var($phasenum,$bodnum,$mapnum,saa) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 18] $mulvarlist]
2067	set ::rb_var($phasenum,$bodnum,$mapnum,sbb) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 19] $mulvarlist]
2068
2069	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s12) ::rb_var($phasenum,$bodnum,$mapnum,s13) ::rb_var($phasenum,$bodnum,$mapnum,s21)
2070	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s23) ::rb_var($phasenum,$bodnum,$mapnum,s31) ::rb_var($phasenum,$bodnum,$mapnum,s32)
2071	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,saa) ::rb_var($phasenum,$bodnum,$mapnum,sbb)
2072
2073	set ::rb_var($phasenum,$bodnum,$mapnum,tls) 1
2074
2075	} else {
2076	set ::rb_var($phasenum,$bodnum,$mapnum,t11) ""
2077	set ::rb_var($phasenum,$bodnum,$mapnum,t22) ""
2078	set ::rb_var($phasenum,$bodnum,$mapnum,t33) ""
2079	set ::rb_var($phasenum,$bodnum,$mapnum,t12) ""
2080	set ::rb_var($phasenum,$bodnum,$mapnum,t13) ""
2081	set ::rb_var($phasenum,$bodnum,$mapnum,t23) ""
2082
2083	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t11) ::rb_var($phasenum,$bodnum,$mapnum,t22) ::rb_var($phasenum,$bodnum,$mapnum,t33)
2084	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t12) ::rb_var($phasenum,$bodnum,$mapnum,t13) ::rb_var($phasenum,$bodnum,$mapnum,t23)
2085
2086	set ::rb_var($phasenum,$bodnum,$mapnum,l11) ""
2087	set ::rb_var($phasenum,$bodnum,$mapnum,l22) ""
2088	set ::rb_var($phasenum,$bodnum,$mapnum,l33) ""
2089	set ::rb_var($phasenum,$bodnum,$mapnum,l12) ""
2090	set ::rb_var($phasenum,$bodnum,$mapnum,l13) ""
2091	set ::rb_var($phasenum,$bodnum,$mapnum,l23) ""
2092
2093	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l11) ::rb_var($phasenum,$bodnum,$mapnum,l22) ::rb_var($phasenum,$bodnum,$mapnum,l33)
2094	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l12) ::rb_var($phasenum,$bodnum,$mapnum,l13) ::rb_var($phasenum,$bodnum,$mapnum,l23)
2095
2096	set ::rb_var($phasenum,$bodnum,$mapnum,s12) ""
2097	set ::rb_var($phasenum,$bodnum,$mapnum,s13) ""
2098	set ::rb_var($phasenum,$bodnum,$mapnum,s21) ""
2099	set ::rb_var($phasenum,$bodnum,$mapnum,s23) ""
2100	set ::rb_var($phasenum,$bodnum,$mapnum,s31) ""
2101	set ::rb_var($phasenum,$bodnum,$mapnum,s32) ""
2102	set ::rb_var($phasenum,$bodnum,$mapnum,saa) ""
2103	set ::rb_var($phasenum,$bodnum,$mapnum,sbb) ""
2104
2105	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s12) ::rb_var($phasenum,$bodnum,$mapnum,s13) ::rb_var($phasenum,$bodnum,$mapnum,s21)
2106	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s23) ::rb_var($phasenum,$bodnum,$mapnum,s31) ::rb_var($phasenum,$bodnum,$mapnum,s32)
2107	lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,saa) ::rb_var($phasenum,$bodnum,$mapnum,sbb)
2108
2109	set ::rb_var($phasenum,$bodnum,$mapnum,tls) 0
2110	}
2111
2112	}
2113
2114	proc RB_VarSet {varin mulvarlist args} {
2115	if {$varin == 0} {set varout ""
2116	} else {
2117	set temp [lsearch $mulvarlist $varin]
2118	if {$temp == "-1"} {set varout "free"
2119	} else {
2120	set varout var$varin
2121	}
2122	}
2123	return $varout
2124	}
2125
2126	#returns next unused rigid body number
2127	proc RB_New_RBnum {args} {
2128
2129	set temp [RigidBodyList]
2130	for {set count 1} {[lsearch $temp $count] != -1} {incr count} {
2131	}
2132	return $count
2133	}
2134
2135	proc RB_CartesianTextFile {bodnum args} {
2136	if {$::rb_matrix_num($bodnum) > 1} {
2137	MyMessageBox -message "Multiple matrices present, cannot save coordinates to file"
2138	return
2139	}
2140	set rb_file_write [tk_getSaveFile -filetypes {{"Cartesian output" .cart} {"All files" *}}]
2141	set fh [open $rb_file_write w]
2142	set coordnummax $::rb_coord_num($bodnum,1)
2143	for {set coord 0} {$coord < $coordnummax} {incr coord} {
2144	set line [list $::rb_x($bodnum,1,$coord) $::rb_y($bodnum,1,$coord) $::rb_z($bodnum,1,$coord)]
2145	# puts $line
2146	# puts $fh $line
2147	}
2148	close $fh
2149	}
2150
2151	############################################################################################
2152	proc RB_View_Parameters {phase x y args} {
2153	set euler $::rb_map_euler($phase,$x,$y)
2154	set positions $::rb_map_positions($phase,$x,$y)
2155	set damping $::rb_map_damping($phase,$x,$y)
2156	catch {destroy .viewparam}
2157	set vp .viewparam
2158	toplevel $vp
2159	wm title $vp "Refinement Options"
2160	frame $vp.con -bd 2 -relief groove
2161	frame $vp.spa -bd 2 -relief groove
2162	frame $vp.refflag -bd 2 -relief groove
2163	grid $vp.con -row 0 -column 0
2164
2165	grid $vp.spa -row 2 -column 0
2166	grid $vp.refflag -row 1 -column 0
2167
2168	set con $vp.con
2169	label $con.lbl -text "Refine: "
2170	button $con.tog -text "off"
2171	grid $con.lbl -row 0 -column 0
2172	grid $con.tog -row 0 -column 1
2173
2174	grid [label $vp.spa.lbl1 -text "Supplemental Position Angles"] row 0 -column 0 -columnspan 3
2175	set ::e_angle1$y [lindex [lindex $euler 3] 0]
2176
2177	set ::e_angle2$y [lindex [lindex $euler 4] 0]
2178	set ::e_angle3$y [lindex [lindex $euler 5] 0]
2179	grid [label $vp.spa.angle1l -text "Sup. Angle 1"] -row 1 -column 0
2180	grid [label $vp.spa.angle2l -text "Sup. Angle 2"] -row 2 -column 0
2181	grid [label $vp.spa.angle3l -text "Sup. Angle 3"] -row 3 -column 0
2182	grid [entry $vp.spa.angle1 -textvariable ::e_angle1$y] -row 1 -column 1
2183	grid [entry $vp.spa.angle2 -textvariable ::e_angle2$y] -row 2 -column 1
2184	grid [entry $vp.spa.angle3 -textvariable ::e_angle3$y] -row 3 -column 1
2185
2186	set e_axis1 [lindex [lindex $euler 3] 1]
2187	set e_axis2 [lindex [lindex $euler 4] 1]
2188	set e_axis3 [lindex [lindex $euler 5] 1]
2189
2190	grid [label $vp.refflag.lbl1 -text "Refinement Flags"] -row 0 -column 0 -columnspan 3
2191	grid [label $vp.refflag.x_axis -text "X-axis"] -row 1 -column 0
2192	grid [label $vp.refflag.y_axis -text "Y-axis"] -row 1 -column 1
2193	grid [label $vp.refflag.z_axis -text "Z-axis"] -row 1 -column 2
2194	grid [label $vp.refflag.euler1 -text "Euler Angle 1"] -row 3 -column 0
2195	grid [label $vp.refflag.euler2 -text "Euler Angle 2"] -row 3 -column 1
2196	grid [label $vp.refflag.euler3 -text "Euler Angle 3"] -row 3 -column 2
2197	grid [label $vp.refflag.sup1 -text "Sup. Angle 1"] -row 5 -column 0
2198	grid [label $vp.refflag.sup2 -text "Sup. Angle 2"] -row 5 -column 1
2199	grid [label $vp.refflag.sup3 -text "Sup. Angle 3"] -row 5 -column 2
2200
2201	for {set j 0} {$j < 9} {incr j} {
2202	label $vp.refflag.$j -text [lindex $positions $j]
2203	}
2204	grid $vp.refflag.0 -row 2 -column 0
2205	grid $vp.refflag.1 -row 2 -column 1
2206	grid $vp.refflag.2 -row 2 -column 2
2207	grid $vp.refflag.3 -row 4 -column 0
2208	grid $vp.refflag.4 -row 4 -column 1
2209	grid $vp.refflag.5 -row 4 -column 2
2210	grid $vp.refflag.6 -row 6 -column 0
2211	grid $vp.refflag.7 -row 6 -column 1
2212	grid $vp.refflag.8 -row 6 -column 2
2213
2214	}
2215

Note: See TracBrowser for help on using the repository browser.

Download in other formats: