xcrysden-data 1.5.60-1build3 / usr / share / xcrysden / Tcl / planeselect.tcl

This file is indexed.

/usr/share/xcrysden/Tcl/planeselect.tcl is in xcrysden-data 1.5.60-1build3.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
#############################################################################
# Author:                                                                   #
# ------                                                                    #
#  Anton Kokalj                                  Email: Tone.Kokalj@ijs.si  #
#  Department of Physical and Organic Chemistry  Phone: x 386 1 477 3523    #
#  Jozef Stefan Institute                          Fax: x 386 1 477 3811    #
#  Jamova 39, SI-1000 Ljubljana                                             #
#  SLOVENIA                                                                 #
#                                                                           #
# Source: $XCRYSDEN_TOPDIR/Tcl/planeselect.tcl                                       
# ------                                                                    #
# Copyright (c) 1996-2003 by Anton Kokalj                                   #
#############################################################################

proc IsoPlaneGrid w {
    global isoplane

    #
    # initialize "xc_isospacesel" command
    #
    xc_isospacesel .mesa init

    set fp [frame $w.fp]
    set fp1 [frame $w.fp.1 -relief groove -bd 2]
    set l1  [label $fp1.l  \
	    -text "Select Plane for Property Evaluation" -relief flat]

    #
    # PARALLELOGRAM SELECTION
    #
    proc IsoGrid_ParaPlaneSel t {
	global isoplane xcColors select
	
	IsoPlaneGrid_State $t

	set select(done) 0
	set selw .igpps
	if [winfo exists .igpps] {
	    # we already have this toplevel displayed
	    return
	}
	PreSel $selw .mesa "Select Parallelogram" "Select a three-atoms spanning parallelogram. Please click on three atoms" ParalleSel 3
	tkwait window $selw
	if !$select(done) {
	    set isoplane(plane_sel) {}
	    IsoPlaneGrid_State $t
	    return
	}
	#
	# here I will have to set the four corners
	# isoplane(X/Y/Z,#)
	for {set i 1} {$i <= 3} {incr i} {
	    set isoplane(1,$i)  $select(X$i)
	    set isoplane(2,$i)  $select(Y$i)
	    set isoplane(3,$i)  $select(Z$i)
	}
	#  1---4
	#  |   |
	#  2---3
	#
	# point4 == point3 + point1 - point2
	foreach i {1 2 3} {
	    set isoplane($i,4) [expr $isoplane($i,3) + \
		    $isoplane($i,1) - $isoplane($i,2)]
	}
	#
	# END of IsoGrid_ParaPlaneSel
    }

    if ![info exists isoplane(plane_sel)] {
	set isoplane(plane_sel) {}
    }
    set r1  [radiobutton $fp1.r1 \
	    -text "Three-atoms spanning parallelogram selection" \
	    -variable isoplane(plane_sel) \
	    -value "para" \
	    -width 41 \
	    -command [list IsoGrid_ParaPlaneSel $w] \
	    -anchor w]
    pack $fp  -side top -fill both
    pack $fp1 -side top -fill both -padx 2 -pady 5
    
    grid $l1 -row 0 -column 0 -columnspan 3 -sticky we
    grid $r1 -row 1  -column 0 -columnspan 3 -sticky we

    set isoplane(AB_margin) 0.0
    set isoplane(CD_margin) 0.0
    set isoplane(AD_margin) 0.0
    set isoplane(BC_margin) 0.0
    set f [frame $fp1.f]
    grid $f -row 2 -column 1 -rowspan 4 -sticky wens
    FillEntries $f {{AB margin:} {CD margin:} {AD margin:} {BC margin:}} \
	    {isoplane(AB_margin) isoplane(CD_margin) isoplane(AD_margin) \
	    isoplane(BC_margin)} 10 10 
    set c11 [checkbutton $fp1.c11 \
	    -text "Rectangular parallelogram" \
	    -variable isoplane(rectangular) \
	    -command [list IsoPlaneGrid_Update $w] \
	    -anchor w]
    grid $c11 -row 6 -column 1 -columnspan 3 -rowspan 2 -sticky wen

    #
    # CENTERED SELECTION
    #
    proc IsoGrid_CenterPlaneSel t {
	global isoplane xcColors  isogrid_center
	
	IsoPlaneGrid_State $t

	if [winfo exists .igcps] {
	    # we already have this toplevel displayed
	    return
	}
	set isogrid_center {}
	set tp [xcToplevel .igcps "Atom centered selection" \
		"Atom centered selection" . -0 0 1]
	set f [frame $tp.f -class StressText]
	pack $f -padx 5 -pady 5
	set m1  [message $f.l  \
		-text "Atom centered selection is composed of two tasks:\n     1.) select an atom center\n     2.) Select a plane direction" \
		-aspect 500 \
		-justify left \
		-relief groove -bd 2]
	pack $m1 -side top

	proc IsoGrid_SelCenter {} {
	    global select isoplane xcColors
	    set select(done) 0
	    set selw [WidgetName]
	    PreSel $selw .mesa "Select an Atom Center" "For selecting an atom center click one atom" AtomSel 1
	    tkwait window $selw
	    if !$select(done) {
		return
	    }
	    #
	    # here get the data
	    #
	    set isoplane(c,X) $select(X1)
	    set isoplane(c,Y) $select(Y1)
	    set isoplane(c,Z) $select(Z1)

	    set isoplane(but_center) "Select an atom center\n(done)"
	    $isoplane(b1) config -background $xcColors(normal_bg)
	    if { $isoplane(but_center) == "Select an atom center\n(done)" && \
		   $isoplane(but_nml) == "Select a plane direction\n(done)" } {
		$isoplane(ok) config -state normal
	    }
	}

	proc IsoGrid_SelDirection {} {
	    global select isoplane xcColors
	    set select(done) 0
	    set selw [WidgetName]
	    PreSel $selw .mesa "Select a Plane Direction" "For selecting a plane direction click three atoms that determine the desired direction" \
		    ParalleSel 3 
	    tkwait window $selw
	    if !$select(done) {
		return
	    }

	    # 1
	    # |
	    # 2--3; vec1 = p1 - p2, vec2 = p3 - p2	   
	    # nml = vec1 x vec2; vec = v(X/Y/Z,#)
	    foreach i {X Y Z} {
		set v($i,1) [expr $select(${i}1) - $select(${i}2)]
		set v($i,2) [expr $select(${i}3) - $select(${i}2)]
	    }
	    set isoplane(nml,1) [expr $v(Y,1) * $v(Z,2) - $v(Y,2) * $v(Z,1)]
	    set isoplane(nml,2) [expr $v(Z,1) * $v(X,2) - $v(Z,2) * $v(X,1)]
	    set isoplane(nml,3) [expr $v(X,1) * $v(Y,2) - $v(X,2) * $v(Y,1)]

	    
	    set isoplane(but_nml) "Select a plane direction\n(done)"
	    $isoplane(b2) config -background $xcColors(normal_bg)
	    if { $isoplane(but_center) == "Select an atom center\n(done)" && \
		   $isoplane(but_nml) == "Select a plane direction\n(done)" } {
		$isoplane(ok) config -state normal
	    }
	}

	set isoplane(but_center) "Select an atom center\n(to be done)"
	set isoplane(but_nml)    "Select a plane direction\n(to be done)"
	set isoplane(b1) [button $f.b1 -textvariable isoplane(but_center) \
		-bg "#ffffdd" -command IsoGrid_SelCenter]
	set isoplane(b2) [button $f.b2 -textvariable isoplane(but_nml) \
		-bg "#ffffdd" -command IsoGrid_SelDirection]
	pack $isoplane(b1) $isoplane(b2) -side left -padx 5 -pady 5

	proc IsoGrid_CenterCan {t t1} {
	    global isogrid_center isoplane
	    set isoplane(plane_sel) {}
	    IsoPlaneGrid_State $t1
	    unset isogrid_center
	    CancelProc $t
	}
	proc IsoGrid_CenterOK {t w} {
	    global isogrid_center
	    # check if both steps (center & direction) have been determined
	    destroy $t
	    IsoPlaneGrid_Update $w
	    unset isogrid_center
	}

	set can [button $tp.can -text Cancel \
		-command [list IsoGrid_CenterCan $tp $t]]
	set ok [DefaultButton $tp.ok -text OK \
		-command [list IsoGrid_CenterOK $tp $t]]
	pack $can $ok -side right -padx 10 -pady 5
	set isoplane(ok) $ok.b
	$isoplane(ok) config -state disabled
	#
	# END of IsoGrid_CenterPlaneSel
    }

    set r2  [radiobutton $fp1.r2 \
	    -text "Atom centered selection" \
	    -variable isoplane(plane_sel) \
	    -value "center" \
	    -width 41 \
	    -command [list IsoGrid_CenterPlaneSel $w] \
	    -anchor w]
    if ![info exists isoplane(r)] {
	set isoplane(r) 1.0
    }
    if ![info exists isoplane(rot)] {
	set isoplane(rot) 0.0
    }
    grid $r2  -row 8 -column 0 -columnspan 3 -sticky we
    set f [frame $fp1.ff]
    grid $f -row 9 -column 1 -rowspan 2 -sticky wens
    FillEntries $f {radius: rotate:} {isoplane(r) isoplane(rot)} 10 10     
    set rot [button $fp1.rot -text "rotate" \
	    -command [list IsoPlaneGrid_Update $w 1]]
    grid $rot -row 10 -column 2 -sticky s

    frame $fp1.fupd -relief raised -bd 1
    set upd [button $fp1.upd -text "Update Display" -bd 1 \
	    -command [list IsoPlaneGrid_Update $w]]
    grid $fp1.fupd -row 11 -column 0 -columnspan 3 -sticky we -padx 3 -pady 3
    pack $upd -in $fp1.fupd -pady 3
    #
    # get the correct state
    #
    IsoPlaneGrid_State $w
}


proc IsoPlaneGrid_State t {
    global isoplane xcColors
    
    if { $isoplane(plane_sel) == "para" } {
	foreach i {1 2 3 4} {
	    $t.fp.1.f.f1.$i.entry$i config -state normal -relief sunken
	    $t.fp.1.f.f1.$i.lab$i config -foreground $xcColors(enabled_fg)
	}
	$t.fp.1.c11 config -state normal
	$t.fp.1.ff.f1.1.entry1 config -state disabled -relief flat
	$t.fp.1.ff.f1.1.lab1 config -foreground $xcColors(disabled_fg)
	$t.fp.1.ff.f1.2.entry2 config -state disabled -relief flat
	$t.fp.1.ff.f1.2.lab2 config -foreground $xcColors(disabled_fg)
	$t.fp.1.rot config -state disabled
	$t.fp.1.upd config -state normal
    } elseif { $isoplane(plane_sel) == "center" } {
	foreach i {1 2 3 4} {
	    $t.fp.1.f.f1.$i.entry$i config -state disabled -relief flat
	    $t.fp.1.f.f1.$i.lab$i config -foreground $xcColors(disabled_fg)
	}
	$t.fp.1.c11 config -state disabled
	$t.fp.1.ff.f1.1.entry1 config -state normal -relief sunken
	$t.fp.1.ff.f1.1.lab1 config -foreground $xcColors(enabled_fg)
	$t.fp.1.ff.f1.2.entry2 config -state normal -relief sunken
	$t.fp.1.ff.f1.2.lab2 config -foreground $xcColors(enabled_fg)
	$t.fp.1.rot config -state normal
	$t.fp.1.upd config -state normal
    } else {
	foreach i {1 2 3 4} {
	    $t.fp.1.f.f1.$i.entry$i config -state disabled -relief flat
	    $t.fp.1.f.f1.$i.lab$i config -foreground $xcColors(disabled_fg)
	}
	$t.fp.1.c11 config -state disabled
	$t.fp.1.ff.f1.1.entry1 config -state disabled -relief flat
	$t.fp.1.ff.f1.1.lab1 config -foreground $xcColors(disabled_fg)
	$t.fp.1.ff.f1.2.entry2 config -state disabled -relief flat
	$t.fp.1.ff.f1.2.lab2 config -foreground $xcColors(disabled_fg)
	$t.fp.1.rot config -state disabled
	$t.fp.1.upd config -state disabled
    }
}


proc IsoPlaneGrid_Update {w {rot 0}} {
    global isoplane

    if { $isoplane(plane_sel) == "para" } {
	set varlist { {isoplane(AB_margin) real} {isoplane(CD_margin) real} \
		{isoplane(AD_margin) real} {isoplane(BC_margin) real} }
	set foclist [list \
		$w.fp.1.f.f1.1.entry1 $w.fp.1.f.f1.2.entry2 \
		$w.fp.1.f.f1.3.entry3 $w.fp.1.f.f1.4.entry4]	
	if ![check_var $varlist $foclist] {
	    return;
	}
	set isoplane(points) [xc_isospacesel .mesa paralle2D \
		-points [list \
		$isoplane(1,1) $isoplane(2,1) $isoplane(3,1) \
		$isoplane(1,2) $isoplane(2,2) $isoplane(3,2) \
		$isoplane(1,3) $isoplane(2,3) $isoplane(3,3) \
		$isoplane(1,4) $isoplane(2,4) $isoplane(3,4)] \
		-margins [list \
		$isoplane(AB_margin) $isoplane(CD_margin) \
		$isoplane(AD_margin) $isoplane(BC_margin)] \
		-rectangular $isoplane(rectangular)]
	# set the main OK button to normal state
	$isoplane(OK) config -state normal
	if { [winfo exists $isoplane(editButton)] } {
	    $isoplane(editButton) config -state normal
	}
    } elseif { $isoplane(plane_sel) == "center" } {
	set varlist { {isoplane(r) real} {isoplane(rot) real} }
	set foclist [list $w.fp.1.ff.f1.1.entry1 $w.fp.1.ff.f1.2.entry2]
	if ![check_var $varlist $foclist] {
	    return;
	}
	
	set rotate 0.0
	if $rot {
	    # rotate button was pressed
	    set rotate $isoplane(rot)
	}

	set isoplane(points) [xc_isospacesel .mesa center2D \
		-center [list  $isoplane(c,X) \
		$isoplane(c,Y) $isoplane(c,Z)] \
		-normal [list  $isoplane(nml,1) \
		$isoplane(nml,2) $isoplane(nml,3)] \
		-size $isoplane(r) \
		-rotate $rotate]
	# set the main OK button to normal state
	$isoplane(OK) config -state normal
	if { [winfo exists $isoplane(editButton)] } {
	    $isoplane(editButton) config -state normal
	}
    }
}

APT Browse - Built by Thomas Orozco.