| 1 | # $Id: odf.tcl 713 2009-12-04 23:10:46Z toby $ |
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| 2 | |
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| 3 | # Convert a Laue code as used in SPACEGRP to a number, as used in odfchk |
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| 4 | proc LaueCode2number {laueaxis} { |
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| 5 | switch -exact $laueaxis { |
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| 6 | 1bar {return 1} |
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| 7 | 2/ma - |
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| 8 | 2/mb - |
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| 9 | 2/mc {return 2} |
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| 10 | mmm {return 3} |
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| 11 | 4/m {return 4} |
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| 12 | 4/mmm {return 5} |
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| 13 | 3barR {return 6} |
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| 14 | "3bar mR" {return 7} |
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| 15 | 3bar {return 8} |
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| 16 | 3barm1 {return 9} |
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| 17 | 3bar1m {return 10} |
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| 18 | 6/m {return 11} |
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| 19 | 6/mmm {return 12} |
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| 20 | "m 3" {return 13} |
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| 21 | m3m {return 14} |
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| 22 | default {return ""} |
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| 23 | } |
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| 24 | } |
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| 25 | |
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| 26 | # computes a list of ODF (l,m,n) terms for a given spherical harmonic order, |
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| 27 | # sample symmetry and Laue symmetry |
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| 28 | proc ComputeODFterms {order ISAMSYM laueaxis} { |
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| 29 | |
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| 30 | set laue [LaueCode2number $laueaxis] |
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| 31 | |
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| 32 | set odflist {} |
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| 33 | set ITOT 0 |
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| 34 | for {set I 2} {$I <= $order} {incr I 2} { |
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| 35 | for {set M -$I} {$M <= $I} {incr M 1} { |
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| 36 | if {[odfchk $ISAMSYM $I $M]} { |
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| 37 | for {set N -$I} {$N <= $I} {incr N 1} { |
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| 38 | if {[odfchk $laue $I $N]} { |
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| 39 | incr ITOT |
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| 40 | lappend odflist [list $I $M $N] |
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| 41 | } |
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| 42 | } |
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| 43 | } |
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| 44 | } |
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| 45 | } |
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| 46 | return $odflist |
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| 47 | } |
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| 48 | |
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| 49 | #PURPOSE: To determine if spherical harmonic term C(l,m) is allowed |
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| 50 | # in LAUE group |
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| 51 | # based on GSAS FUNCTION ODFCHK(LAUE,L,M) |
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| 52 | proc odfchk {laue l m} { |
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| 53 | |
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| 54 | set ODFCHK 0 |
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| 55 | if { $l % 2 == 0 && abs($m) <= $l } { |
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| 56 | if { $laue == 0 } { |
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| 57 | #Cylindricaly symmetric |
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| 58 | if { $m == 0 } {set ODFCHK 1} |
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| 59 | } elseif { $laue == 1 } { |
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| 60 | #1-bar |
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| 61 | set ODFCHK 1 |
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| 62 | } elseif { $laue == 2 } { |
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| 63 | #2/m |
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| 64 | if { abs($m) % 2 == 0 } {set ODFCHK 1} |
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| 65 | } elseif { $laue == 3 } { |
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| 66 | #mmm |
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| 67 | if { abs($m) % 2 == 0 && $m >= 0 } {set ODFCHK 1} |
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| 68 | } elseif { $laue == 4 } { |
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| 69 | #4/m |
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| 70 | if { abs($m) % 4 == 0 } {set ODFCHK 1} |
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| 71 | } elseif { $laue == 5 } { |
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| 72 | #4/mmm |
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| 73 | if { abs($m) % 4 == 0 && $m >= 0 } {set ODFCHK 1} |
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| 74 | } elseif { $laue == 6 } { |
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| 75 | #R-3 R |
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| 76 | if { abs($m) % 3 == 0 } {set ODFCHK 1} |
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| 77 | } elseif { $laue == 7 } { |
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| 78 | #R-3m R |
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| 79 | if { abs($m) % 3 == 0 && $m >= 0 } {set ODFCHK 1} |
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| 80 | } elseif { $laue == 8 } { |
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| 81 | #-3 |
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| 82 | if { abs($m) % 3 == 0 } {set ODFCHK 1} |
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| 83 | } elseif { $laue == 9 } { |
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| 84 | #-3m1 |
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| 85 | if { abs($m) % 3 == 0 && $m >= 0 } {set ODFCHK 1} |
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| 86 | } elseif { $laue == 10 } { |
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| 87 | #-31m |
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| 88 | if { abs($m) % 3 == 0 && $m >= 0 } {set ODFCHK 1} |
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| 89 | } elseif { $laue == 11 } { |
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| 90 | #6/m |
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| 91 | if { abs($m) % 6 == 0 } {set ODFCHK 1} |
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| 92 | } elseif { $laue == 12 } { |
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| 93 | #6/mmm |
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| 94 | if { abs($m) % 6 == 0 && $m >= 0 } {set ODFCHK 1} |
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| 95 | } elseif { $laue == 13 } { |
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| 96 | #m3 |
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| 97 | if { $m > 0 } { |
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| 98 | if { $l % 12 == 2 } { |
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| 99 | if {$m <= ($l/12) } {set ODFCHK 1} |
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| 100 | } else { |
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| 101 | if {$m <= ($l/12+1) } {set ODFCHK 1} |
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| 102 | } |
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| 103 | } |
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| 104 | } elseif { $laue == 14 } { |
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| 105 | #m3m |
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| 106 | if { $m > 0 } { |
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| 107 | if { $l % 12 == 2 } { |
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| 108 | if {$m <= ($l/12) } {set ODFCHK 1} |
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| 109 | } else { |
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| 110 | if {$m <= ($l/12+1) } {set ODFCHK 1} |
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| 111 | } |
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| 112 | } |
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| 113 | } |
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| 114 | } |
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| 115 | return $ODFCHK |
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| 116 | } |
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| 117 | |
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| 118 | # called once to make the ODF (spherical harmonics) pane |
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| 119 | # this gets done the first time the pane is selected |
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| 120 | proc MakeODFPane {} { |
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| 121 | global expgui entryvar entrycmd entrybox |
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| 122 | if $expgui(haveBW) { |
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| 123 | pack [TitleFrame $expgui(odfFrame).f1 -bd 4 \ |
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| 124 | -text "Spherical Harmonic (ODF) Preferential Orientation" \ |
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| 125 | -relief groove] -side top -expand yes -fill x -anchor n |
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| 126 | set expgui(odfFrameTop) [$expgui(odfFrame).f1 getframe] |
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| 127 | } else { |
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| 128 | pack [label $expgui(odfFrame).f0 \ |
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| 129 | -text "Spherical Harmonic (ODF) Preferential Orientation"] \ |
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| 130 | -side top -expand yes -fill x -anchor n |
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| 131 | set expgui(odfFrameTop) [frame $expgui(odfFrame).top] |
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| 132 | grid $expgui(odfFrameTop) -side top -expand yes -fill x -anchor n |
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| 133 | } |
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| 134 | |
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| 135 | grid [frame $expgui(odfFrameTop).ps] -column 0 -row 0 -sticky w |
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| 136 | # this is where the buttons will go |
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| 137 | pack [label $expgui(odfFrameTop).ps.0 -text "No Phases"] -side left |
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| 138 | |
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| 139 | grid [label $expgui(odfFrameTop).lA -text " title:" \ |
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| 140 | -fg blue ] -column 1 -row 0 -sticky e |
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| 141 | grid columnconfig $expgui(odfFrameTop) 1 -weight 1 |
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| 142 | grid [entry $expgui(odfFrameTop).lB -textvariable entryvar(phasename) \ |
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| 143 | -fg blue -width 45] -column 2 -columnspan 10 -row 0 -sticky e |
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| 144 | grid columnconfigure $expgui(odfFrameTop) 1 -weight 1 |
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| 145 | |
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| 146 | set row 1 |
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| 147 | set angframe [frame $expgui(odfFrameTop).ang] |
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| 148 | grid $angframe -row 2 -column 0 -columnspan 10 |
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| 149 | grid [label $angframe.l -text "Setting\nangles: "] \ |
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| 150 | -column 0 -row $row |
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| 151 | foreach col {1 4 7} var {omega chi phi} lbl {w c f} { |
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| 152 | grid [label $angframe.l$var -text $lbl] \ |
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| 153 | -column $col -row $row -padx 5 -sticky e |
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| 154 | set font [$angframe.l$var cget -font] |
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| 155 | $angframe.l$var config -font "Symbol [lrange $font 1 end]" |
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| 156 | incr col |
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| 157 | grid [checkbutton $angframe.r$var \ |
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| 158 | -variable entryvar(ODF${var}Ref)] \ |
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| 159 | -column $col -row $row |
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| 160 | incr col |
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| 161 | grid [entry $angframe.e$var \ |
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| 162 | -textvariable entryvar(ODF$var) -width 10] \ |
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| 163 | -column $col -row $row -padx 5 |
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| 164 | set entrybox(ODF$var) $angframe.e$var |
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| 165 | } |
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| 166 | grid [label $angframe.lDamp -text "Damping "] \ |
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| 167 | -column [incr col] -row $row |
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| 168 | tk_optionMenu $angframe.om entryvar(ODFdampA) 0 1 2 3 4 5 6 7 8 9 |
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| 169 | grid $angframe.om -column [incr col] -row $row |
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| 170 | |
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| 171 | # |
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| 172 | set ordframe [frame $expgui(odfFrameTop).ord] |
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| 173 | grid $ordframe -row 1 -column 0 -columnspan 10 |
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| 174 | set col -1 |
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| 175 | grid [label $ordframe.lo -text "Spherical\nHarmonic Order: "] \ |
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| 176 | -column [incr col] -row $row |
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| 177 | set ordmenu [tk_optionMenu $ordframe.ord expgui(ODForder) 0] |
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| 178 | $ordmenu delete 0 end |
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| 179 | for {set i 0} {$i <= 34} {incr i 2} { |
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| 180 | $ordmenu insert end radiobutton -variable expgui(ODForder) \ |
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| 181 | -label $i -value $i -command SetODFTerms |
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| 182 | } |
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| 183 | $ordframe.ord config -width 3 |
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| 184 | grid $ordframe.ord -column [incr col] -row $row |
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| 185 | |
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| 186 | grid [label $ordframe.ls -text "Sample\nsymmetry: "] \ |
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| 187 | -column [incr col] -row $row |
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| 188 | set expgui(ODFsym) {} |
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| 189 | set expgui(symmenu) [tk_optionMenu $ordframe.sym expgui(ODFsymLbl) \ |
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| 190 | Cylindrical None "Shear (2/m)" "Rolling (mmm)"] |
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| 191 | grid $ordframe.sym -column [incr col] -row $row |
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| 192 | for {set i 0} {$i <= [$expgui(symmenu) index end]} {incr i} { |
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| 193 | $expgui(symmenu) entryconfigure $i -command "SetODFSym $i" |
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| 194 | } |
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| 195 | $ordframe.sym config -width 12 |
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| 196 | grid [label $ordframe.lr -text "Refine ODF\ncoefficients"] \ |
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| 197 | -column [incr col] -row $row -padx 5 -sticky e |
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| 198 | grid [checkbutton $ordframe.r \ |
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| 199 | -variable entryvar(ODFRefcoef)] \ |
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| 200 | -column [incr col] -row $row |
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| 201 | grid [label $ordframe.lDamp -text "Damping "] \ |
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| 202 | -column [incr col] -row $row |
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| 203 | tk_optionMenu $ordframe.om entryvar(ODFdampC) 0 1 2 3 4 5 6 7 8 9 |
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| 204 | grid $ordframe.om -column [incr col] -row $row |
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| 205 | if $expgui(haveBW) { |
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| 206 | pack [TitleFrame $expgui(odfFrame).f2 -bd 4 \ |
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| 207 | -text "Spherical Harmonic Terms: (l,m,n) & coeff's" \ |
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| 208 | -relief groove] -side top -fill both -expand yes -anchor n |
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| 209 | set canvasfr [$expgui(odfFrame).f2 getframe] |
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| 210 | } else { |
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| 211 | set canvasfr [frame $expgui(odfFrame).f3 -bd 4 -relief groove] |
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| 212 | pack $canvasfr -side top -expand yes -fill both -anchor n |
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| 213 | grid [label $canvasfr.l \ |
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| 214 | -text "Spherical Harmonic Terms: (l,m,n) & coeff's"] \ |
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| 215 | -sticky news -row 0 -column 0 |
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| 216 | } |
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| 217 | |
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| 218 | set expgui(odfFrameCanvas) $canvasfr.canvas |
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| 219 | set expgui(odfFrameScroll) $canvasfr.scroll |
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| 220 | grid [canvas $expgui(odfFrameCanvas) \ |
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| 221 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
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| 222 | -yscrollcommand "$expgui(odfFrameScroll) set"] \ |
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| 223 | -row 3 -column 0 -sticky ns |
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| 224 | grid rowconfigure $expgui(odfFrameTop) 3 -weight 1 |
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| 225 | scrollbar $expgui(odfFrameScroll) \ |
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| 226 | -command "$expgui(odfFrameCanvas) yview" |
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| 227 | frame $expgui(odfFrameCanvas).fr |
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| 228 | $expgui(odfFrameCanvas) create window 0 0 -anchor nw -window $expgui(odfFrameCanvas).fr |
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| 229 | } |
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| 230 | |
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| 231 | proc SetODFSym {i} { |
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| 232 | global expgui |
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| 233 | if {$expgui(ODFsym) == $i} return |
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| 234 | set expgui(ODFsym) $i |
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| 235 | set expgui(ODForder) 0 |
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| 236 | SetODFTerms |
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| 237 | } |
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| 238 | |
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| 239 | proc SetODFTerms {} { |
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| 240 | global expgui |
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| 241 | if {$expgui(curPhase) == ""} return |
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| 242 | set curterms [phaseinfo $expgui(curPhase) ODFterms] |
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| 243 | set laueaxis [GetLaue [phaseinfo $expgui(curPhase) spacegroup]] |
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| 244 | set newterms [ComputeODFterms $expgui(ODForder) $expgui(ODFsym) $laueaxis] |
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| 245 | phaseinfo $expgui(curPhase) ODFterms set $newterms |
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| 246 | phaseinfo $expgui(curPhase) ODForder set $expgui(ODForder) |
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| 247 | phaseinfo $expgui(curPhase) ODFsym set $expgui(ODFsym) |
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| 248 | # zero out the new terms |
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| 249 | for {set i [expr [llength $curterms]+1]} \ |
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| 250 | {$i <= [llength $newterms]} {incr i} { |
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| 251 | phaseinfo $expgui(curPhase) ODFcoef$i set 0. |
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| 252 | } |
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| 253 | incr expgui(changed) |
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| 254 | SelectODFPhase $expgui(curPhase) |
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| 255 | } |
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| 256 | |
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| 257 | proc DisplayODFPane {} { |
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| 258 | global expgui expmap |
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| 259 | eval destroy [winfo children $expgui(odfFrameTop).ps] |
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| 260 | pack [label $expgui(odfFrameTop).ps.0 -text Phase:] -side left |
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| 261 | foreach num $expmap(phaselist) type $expmap(phasetype) { |
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| 262 | pack [button $expgui(odfFrameTop).ps.$num -text $num \ |
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| 263 | -command "SelectODFPhase $num" -padx 1.5m] -side left |
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| 264 | if {$type > 3} { |
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| 265 | $expgui(odfFrameTop).ps.$num config -state disabled |
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| 266 | } |
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| 267 | } |
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| 268 | # select the current phase |
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| 269 | SelectODFPhase $expgui(curPhase) |
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| 270 | } |
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| 271 | |
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| 272 | # select a phase to display & display the ODF terms |
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| 273 | # called when pane is displayed (DisplayODFPane), a phase is selected using the |
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| 274 | # phase buttons or when the number of terms gets changed (SetODFTerms) |
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| 275 | # problem: this seems to be called multiple times -- for reasons that |
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| 276 | # are unresolved -- but at least it's quick |
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| 277 | proc SelectODFPhase {num} { |
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| 278 | global entryvar entrycmd entrybox expmap expgui |
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| 279 | set crsPhase {} |
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| 280 | # if no phase is selected, select the first phase |
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| 281 | if {$num == ""} {set num [lindex $expmap(phaselist) 0]} |
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| 282 | foreach n $expmap(phaselist) type $expmap(phasetype) { |
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| 283 | if {$n == $num && $type <= 3} { |
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| 284 | set crsPhase $num |
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| 285 | catch {$expgui(odfFrameTop).ps.$num config -relief sunken} |
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| 286 | } else { |
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| 287 | catch {$expgui(odfFrameTop).ps.$n config -relief raised} |
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| 288 | } |
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| 289 | } |
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| 290 | |
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| 291 | # disable traces on entryvar until we are ready |
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| 292 | set entrycmd(trace) 0 |
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| 293 | |
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| 294 | eval destroy [winfo children $expgui(odfFrameCanvas).fr] |
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| 295 | |
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| 296 | if {$crsPhase == "" || [llength $expmap(phaselist)] == 0} { |
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| 297 | # blank out the page |
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| 298 | set expgui(ODFsymLbl) {} |
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| 299 | set expgui(ODForder) {} |
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| 300 | foreach var {omega chi phi omegaRef chiRef phiRef \ |
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| 301 | dampC dampA Refcoef} { |
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| 302 | set entrycmd(ODF$var) {} |
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| 303 | set entryvar(ODF$var) {} |
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| 304 | } |
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| 305 | set entryvar(phasename) {} |
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| 306 | set entryvar(phasename) {} |
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| 307 | grid forget $expgui(odfFrameScroll) |
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| 308 | set entrycmd(trace) 1 |
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| 309 | return |
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| 310 | } |
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| 311 | # phase name |
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| 312 | set entrycmd(phasename) "phaseinfo $crsPhase name" |
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| 313 | set entryvar(phasename) [phaseinfo $crsPhase name] |
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| 314 | # ODFsym -- sample symmetry (0-3) (*) |
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| 315 | # prevent SetODFTerms from being run |
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| 316 | set expgui(curPhase) {} |
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| 317 | catch {$expgui(symmenu) invoke 0} |
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| 318 | catch {$expgui(symmenu) invoke [phaseinfo $crsPhase ODFsym]} |
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| 319 | set expgui(curPhase) $crsPhase |
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| 320 | # ODForder -- spherical harmonic order (*) |
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| 321 | set expgui(ODForder) [phaseinfo $expgui(curPhase) ODForder] |
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| 322 | # ODFomega -- omega oriention angle (*) |
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| 323 | # ODFchi -- chi oriention angle (*) |
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| 324 | # ODFphi -- phi oriention angle (*) |
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| 325 | # ODFomegaRef -- refinement flag for omega (*) |
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| 326 | # ODFchiRef -- refinement flag for chi (*) |
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| 327 | # ODFphiRef -- refinement flag for phi (*) |
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| 328 | # ODFdampA -- damping for angles (*) |
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| 329 | # ODFdampC -- damping for coefficients (*) |
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| 330 | # ODFRefcoef -- refinement flag for ODF terms (*) |
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| 331 | foreach var {omega chi phi omegaRef chiRef phiRef dampC dampA Refcoef} { |
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| 332 | set entrycmd(ODF$var) "phaseinfo $expgui(curPhase) ODF$var" |
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| 333 | set entryvar(ODF$var) [eval $entrycmd(ODF$var)] |
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| 334 | # reset to black |
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| 335 | catch {$entrybox(ODF$var) config -fg black} |
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| 336 | } |
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| 337 | # |
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| 338 | set row 0 |
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| 339 | set term 0 |
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| 340 | set col 99 |
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| 341 | # ODFterms -- a list of the {l m n} values for each ODF term (*) |
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| 342 | # ODFcoefXXX -- the ODF coefficient for for ODF term XXX (*) |
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| 343 | set textureindex 1.0 |
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| 344 | foreach lmn [phaseinfo $expgui(curPhase) ODFterms] { |
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| 345 | # make sure that numbers are separated by spaces |
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| 346 | regsub -all -- "-" $lmn " -" lmn |
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| 347 | incr term |
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| 348 | if {$col > 5} { |
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| 349 | incr row 2 |
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| 350 | grid rowconfig $expgui(odfFrameCanvas).fr $row \ |
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| 351 | -minsize 2 -pad 10 |
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| 352 | set col 0 |
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| 353 | } |
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| 354 | set lbl [eval format (%d,%d,%d) $lmn] |
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| 355 | grid [label $expgui(odfFrameCanvas).fr.l$term -text $lbl] \ |
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| 356 | -column [incr col] -row $row -sticky s |
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| 357 | # grid columnconfig $expgui(odfFrameCanvas).fr $col -pad 4 |
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| 358 | grid [entry $expgui(odfFrameCanvas).fr.e$term \ |
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| 359 | -width 10 -textvariable entryvar(ODFcoef$term)] \ |
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| 360 | -column $col -row [expr $row+1] |
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| 361 | set entrycmd(ODFcoef$term) "phaseinfo $expgui(curPhase) ODFcoef$term" |
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| 362 | set entryvar(ODFcoef$term) [eval $entrycmd(ODFcoef$term)] |
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| 363 | set entrybox(ODFcoef$term) $expgui(odfFrameCanvas).fr.e$term |
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| 364 | grid columnconfig $expgui(odfFrameCanvas).fr $col -pad 12 |
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| 365 | set textureindex [expr {$textureindex + \ |
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| 366 | ($entryvar(ODFcoef$term) * $entryvar(ODFcoef$term)) \ |
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| 367 | / ((2. * [lindex $lmn 0]) + 1.)}] |
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| 368 | } |
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| 369 | |
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| 370 | if {$term == 0} { |
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| 371 | grid [label $expgui(odfFrameCanvas).fr.no -text "no terms" \ |
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| 372 | -anchor center] \ |
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| 373 | -column 0 -row 0 -sticky nsew |
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| 374 | } else { |
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| 375 | incr row 2 |
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| 376 | grid [label $expgui(odfFrameCanvas).fr.last \ |
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| 377 | -bd 2 -relief sunken -anchor center \ |
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| 378 | -text "Texture index = [format %.4f $textureindex]" ] \ |
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| 379 | -column 1 -columnspan 6 -row $row -sticky ew |
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| 380 | grid rowconfig $expgui(odfFrameCanvas).fr $row -pad 12 |
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| 381 | } |
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| 382 | # resize |
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| 383 | update |
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| 384 | set sizes [grid bbox $expgui(odfFrameCanvas).fr] |
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| 385 | set maxhgt 220 |
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| 386 | # use the scroll for BIG atom lists |
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| 387 | if {[lindex $sizes 3] > $maxhgt} { |
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| 388 | grid $expgui(odfFrameScroll) -sticky ns -column 1 -row 3 |
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| 389 | set height $maxhgt |
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| 390 | } else { |
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| 391 | grid forget $expgui(odfFrameScroll) |
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| 392 | set height [lindex $sizes 3] |
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| 393 | } |
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| 394 | $expgui(odfFrameCanvas) config -scrollregion $sizes \ |
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| 395 | -width [lindex $sizes 2] -height $height |
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| 396 | set entrycmd(trace) 1 |
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| 397 | } |
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| 398 | |
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| 399 | #debug code |
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| 400 | #set expgui(odfFrame) .test |
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| 401 | #catch {destroy $expgui(odfFrame)} |
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| 402 | #toplevel $expgui(odfFrame) |
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| 403 | #MakeODFPane |
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| 404 | #DisplayODFPane |
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