| 1 | # $Id: addcmds.tcl 487 2009-12-04 23:06:59Z toby $ |
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| 2 | |
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| 3 | #----------- Add Phase routines ---------------------------------------- |
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| 4 | |
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| 5 | proc MakeAddPhaseBox {} { |
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| 6 | global expmap expgui |
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| 7 | |
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| 8 | set expgui(coordList) {} |
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| 9 | set nextphase "" |
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| 10 | foreach p {1 2 3 4 5 6 7 8 9} { |
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| 11 | if {[lsearch $expmap(phaselist) $p] == -1} { |
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| 12 | set nextphase $p |
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| 13 | break |
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| 14 | } |
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| 15 | } |
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| 16 | |
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| 17 | # no more room |
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| 18 | if {$nextphase == ""} { |
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| 19 | MyMessageBox -parent . -title "Add Phase Error" \ |
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| 20 | -message "There are already 9 phases. You cannot add more." \ |
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| 21 | -icon error |
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| 22 | return |
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| 23 | } |
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| 24 | |
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| 25 | set np .newphase |
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| 26 | catch {destroy $np} |
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| 27 | toplevel $np |
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| 28 | bind $np <Key-F1> "MakeWWWHelp expgui2.html addphase" |
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| 29 | |
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| 30 | grid [label $np.l1 -text "Adding phase #$nextphase"] \ |
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| 31 | -column 0 -row 0 -sticky w |
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| 32 | grid [label $np.l2 -text "Phase title:"] -column 0 -row 1 |
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| 33 | grid [entry $np.t1 -width 68] -column 1 -row 1 -columnspan 8 |
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| 34 | grid [label $np.l3 -text "Space Group:"] -column 0 -row 2 |
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| 35 | grid [entry $np.t2 -width 12] -column 1 -row 2 |
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| 36 | grid [frame $np.f -bd 4 -relief groove] -column 3 -row 2 -columnspan 8 |
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| 37 | set col -1 |
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| 38 | foreach i {a b c} { |
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| 39 | grid [label $np.f.l1$i -text " $i "] -column [incr col] -row 1 |
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| 40 | grid [entry $np.f.e1$i -width 12] -column [incr col] -row 1 |
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| 41 | } |
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| 42 | set col -1 |
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| 43 | foreach i {a b g} { |
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| 44 | grid [label $np.f.l2$i -text $i] -column [incr col] -row 2 |
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| 45 | set font [$np.f.l2$i cget -font] |
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| 46 | $np.f.l2$i config -font "Symbol [lrange $font 1 end]" |
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| 47 | grid [entry $np.f.e2$i -width 12] -column [incr col] -row 2 |
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| 48 | $np.f.e2$i insert 0 90. |
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| 49 | } |
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| 50 | |
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| 51 | grid [frame $np.bf] -row 3 -column 0 -columnspan 10 -sticky ew |
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| 52 | grid [button $np.bf.b1 -text Add \ |
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| 53 | -command "addphase $np"] -column 2 -row 3 |
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| 54 | bind $np <Return> "addphase $np" |
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| 55 | grid [button $np.bf.b2 -text Cancel \ |
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| 56 | -command "destroy $np"] -column 3 -row 3 |
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| 57 | grid columnconfig $np.bf 4 -weight 1 |
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| 58 | grid [button $np.bf.help -text Help -bg yellow \ |
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| 59 | -command "MakeWWWHelp expgui2.html addphase"] \ |
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| 60 | -column 4 -row 3 |
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| 61 | |
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| 62 | # get the input formats if not already defined |
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| 63 | GetImportFormats |
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| 64 | if {[llength $expgui(importFormatList)] > 0} { |
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| 65 | grid [frame $np.bf.fr -bd 4 -relief groove] -column 5 -row 3 |
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| 66 | grid [button $np.bf.fr.b3 -text "Import phase from: " \ |
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| 67 | -command "ImportPhase \$expgui(importFormat) $np"] \ |
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| 68 | -column 0 -row 0 -sticky e |
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| 69 | eval tk_optionMenu $np.bf.fr.b4 expgui(importFormat) \ |
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| 70 | $expgui(importFormatList) |
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| 71 | grid $np.bf.fr.b4 -column 1 -row 0 -sticky w |
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| 72 | grid rowconfig $np.bf.fr 0 -pad 10 |
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| 73 | grid columnconfig $np.bf.fr 0 -pad 10 |
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| 74 | grid columnconfig $np.bf.fr 1 -pad 10 |
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| 75 | } |
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| 76 | wm title $np "add new phase" |
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| 77 | |
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| 78 | # set grab, etc. |
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| 79 | putontop $np |
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| 80 | |
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| 81 | tkwait window $np |
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| 82 | |
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| 83 | # fix grab... |
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| 84 | afterputontop |
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| 85 | } |
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| 86 | |
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| 87 | proc addphase {np} { |
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| 88 | global expgui expmap |
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| 89 | # validate the input |
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| 90 | set err {} |
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| 91 | set title [$np.t1 get] |
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| 92 | if {[string trim $title] == ""} { |
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| 93 | append err " Title cannot be blank\n" |
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| 94 | } |
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| 95 | set spg [$np.t2 get] |
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| 96 | if {[string trim $spg] == ""} { |
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| 97 | append err " Space group cannot be blank\n" |
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| 98 | } |
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| 99 | foreach i {a b c} { |
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| 100 | set cell($i) [$np.f.e1$i get] |
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| 101 | if {[string trim $cell($i)] == ""} { |
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| 102 | append err " $i cannot be blank\n" |
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| 103 | } elseif {[catch {expr $cell($i)}]} { |
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| 104 | append err " $i is not valid\n" |
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| 105 | } |
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| 106 | } |
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| 107 | |
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| 108 | foreach i {a b g} lbl {alpha beta gamma} { |
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| 109 | set cell($lbl) [$np.f.e2$i get] |
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| 110 | if {[string trim $cell($lbl)] == ""} { |
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| 111 | append err " $lbl cannot be blank\n" |
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| 112 | } elseif {[catch {expr $cell($lbl)}]} { |
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| 113 | append err " $lbl is not valid\n" |
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| 114 | } |
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| 115 | } |
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| 116 | |
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| 117 | if {$err != ""} { |
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| 118 | MyMessageBox -parent . -title "Add Phase Error" \ |
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| 119 | -message "The following error(s) were found in your input:\n$err" \ |
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| 120 | -icon error |
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| 121 | set expgui(oldphaselist) -1 |
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| 122 | return |
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| 123 | } |
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| 124 | |
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| 125 | # check the space group |
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| 126 | set fp [open spg.in w] |
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| 127 | puts $fp "N" |
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| 128 | puts $fp "N" |
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| 129 | puts $fp $spg |
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| 130 | puts $fp "Q" |
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| 131 | close $fp |
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| 132 | global tcl_platform |
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| 133 | catch { |
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| 134 | if {$tcl_platform(platform) == "windows"} { |
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| 135 | exec [file join $expgui(gsasexe) spcgroup.exe] < spg.in >& spg.out |
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| 136 | } else { |
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| 137 | exec [file join $expgui(gsasexe) spcgroup] < spg.in >& spg.out |
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| 138 | } |
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| 139 | } |
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| 140 | set fp [open spg.out r] |
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| 141 | set out [read $fp] |
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| 142 | close $fp |
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| 143 | # attempt to parse out the output (fix up if parse did not work) |
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| 144 | if {[regexp "space group symbol.*>(.*)Enter a new space group symbol" \ |
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| 145 | $out a b ] != 1} {set b $out} |
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| 146 | if {[string first Error $b] != -1} { |
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| 147 | # got an error, show it |
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| 148 | ShowBigMessage \ |
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| 149 | $np.error \ |
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| 150 | "Error processing space group\nReview error message below" \ |
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| 151 | $b OK "" 1 |
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| 152 | set expgui(oldphaselist) -1 |
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| 153 | return |
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| 154 | } else { |
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| 155 | # show the result and confirm |
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| 156 | set opt [ShowBigMessage \ |
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| 157 | $np.check \ |
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| 158 | "Check the symmetry operators in the output below" \ |
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| 159 | $b \ |
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| 160 | {Continue Redo} ] |
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| 161 | if {$opt > 1} { |
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| 162 | set expgui(oldphaselist) -1 |
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| 163 | return |
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| 164 | } |
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| 165 | } |
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| 166 | file delete spg.in spg.out |
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| 167 | |
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| 168 | # ok do it! |
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| 169 | set fp [open exptool.in w] |
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| 170 | puts $fp "P" |
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| 171 | puts $fp $title |
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| 172 | puts $fp $spg |
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| 173 | puts $fp "$cell(a) $cell(b) $cell(c) $cell(alpha) $cell(beta) $cell(gamma)" |
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| 174 | puts $fp "/" |
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| 175 | close $fp |
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| 176 | global tcl_platform |
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| 177 | # Save the current exp file |
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| 178 | savearchiveexp |
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| 179 | # disable the file changed monitor |
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| 180 | set expgui(expModifiedLast) 0 |
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| 181 | set expnam [file root [file tail $expgui(expfile)]] |
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| 182 | # save the previous phase list |
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| 183 | set expgui(oldphaselist) $expmap(phaselist) |
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| 184 | catch { |
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| 185 | if {$tcl_platform(platform) == "windows"} { |
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| 186 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
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| 187 | < exptool.in >& exptool.out |
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| 188 | } else { |
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| 189 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
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| 190 | < exptool.in >& exptool.out |
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| 191 | } |
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| 192 | } errmsg |
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| 193 | # load the revised exp file |
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| 194 | set oldphaselist $expmap(phaselist) |
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| 195 | loadexp $expgui(expfile) |
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| 196 | set fp [open exptool.out r] |
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| 197 | set out [read $fp] |
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| 198 | close $fp |
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| 199 | destroy $np |
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| 200 | set err 0 |
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| 201 | if {[llength $oldphaselist] == [llength $expmap(phaselist)]} {set err 1} |
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| 202 | if {$errmsg != ""} { |
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| 203 | set err 1 |
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| 204 | append errmsg "\n" $out |
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| 205 | } else { |
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| 206 | set errmsg $out |
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| 207 | } |
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| 208 | if {$expgui(showexptool) || $err} { |
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| 209 | set msg "Please review the result from adding the phase" |
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| 210 | if {$err} {append msg "\nIt appears an error occurred!"} |
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| 211 | ShowBigMessage $np $msg $errmsg OK "" $err |
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| 212 | } |
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| 213 | file delete exptool.in exptool.out |
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| 214 | # now select the new phase |
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| 215 | SelectOnePhase [lindex $expmap(phaselist) end] |
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| 216 | } |
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| 217 | |
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| 218 | #----------- Add Histogram routines -------------------------------------- |
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| 219 | proc MakeAddHistBox {} { |
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| 220 | global expmap newhist |
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| 221 | |
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| 222 | # --> should check here if room for another histogram, but only texture |
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| 223 | # folks will ever need that |
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| 224 | |
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| 225 | set np .newhist |
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| 226 | catch {destroy $np} |
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| 227 | toplevel $np |
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| 228 | bind $np <Key-F1> "MakeWWWHelp expgui3.html AddHist" |
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| 229 | |
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| 230 | grid [label $np.l0 -text "Adding a new histogram"] \ |
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| 231 | -column 0 -row 0 -sticky ew -columnspan 7 |
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| 232 | grid [checkbutton $np.d0 -text "Dummy Histogram" -variable newhist(dummy) \ |
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| 233 | -command "PostDummyOpts $np" \ |
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| 234 | ] -column 2 -row 0 -columnspan 99 -sticky e |
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| 235 | grid [label $np.l1 -text "Data file:"] -column 0 -row 2 |
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| 236 | grid [label $np.t1 -textvariable newhist(rawfile) -bd 2 -relief ridge] \ |
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| 237 | -column 1 -row 2 -columnspan 3 -sticky ew |
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| 238 | grid [button $np.b1 -text "Select File" \ |
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| 239 | -command "getrawfile $np" \ |
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| 240 | ] -column 4 -row 2 |
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| 241 | |
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| 242 | grid [label $np.lbank -text "Select bank" -anchor w] -column 1 -row 3 -sticky w |
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| 243 | grid [frame $np.bank] -column 2 -row 3 -columnspan 7 -sticky ew |
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| 244 | |
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| 245 | grid [label $np.l2 -text "Instrument\nParameter file:"] -column 0 -row 5 |
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| 246 | grid [label $np.t2 -textvariable newhist(instfile) -bd 2 -relief ridge] \ |
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| 247 | -column 1 -row 5 -columnspan 3 -sticky ew |
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| 248 | grid [button $np.b2 -text "Select File" \ |
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| 249 | -command "getinstfile $np" \ |
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| 250 | ] -column 4 -row 5 |
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| 251 | |
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| 252 | grid [label $np.lset -text "Select set" -anchor w] -column 1 -row 6 -sticky w |
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| 253 | grid [frame $np.set] -column 2 -row 6 -columnspan 7 -sticky ew |
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| 254 | |
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| 255 | grid [button $np.f6a -text "Run\nRAWPLOT" -command RunRawplot] \ |
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| 256 | -column 4 -row 8 -rowspan 2 |
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| 257 | grid [label $np.l3 -text "Usable data limit:"] -column 0 -row 8 -rowspan 2 |
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| 258 | grid [entry $np.e3 -width 12 -textvariable newhist(2tLimit) \ |
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| 259 | ] -column 1 -row 8 -rowspan 2 |
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| 260 | grid [radiobutton $np.cb3 -text "D-min" -variable newhist(LimitMode) \ |
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| 261 | -value 0] -column 2 -row 8 -sticky w |
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| 262 | grid [radiobutton $np.cb4 -textvariable newhist(limitLbl) \ |
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| 263 | -variable newhist(LimitMode) -anchor w -justify l \ |
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| 264 | -value 1] -column 2 -row 9 -sticky w |
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| 265 | set newhist(limitLbl) "TOF-min\n2-Theta Max" |
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| 266 | # spacers |
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| 267 | grid [frame $np.sp0 -bg white] \ |
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| 268 | -columnspan 20 -column 0 -row 1 -sticky nsew -ipady 2 |
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| 269 | grid [frame $np.sp1 -bg white] \ |
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| 270 | -columnspan 20 -column 0 -row 4 -sticky nsew -ipady 2 |
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| 271 | grid [frame $np.sp2 -bg white] \ |
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| 272 | -columnspan 20 -column 0 -row 7 -sticky nsew -ipady 2 |
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| 273 | grid [frame $np.sp3 -bg white] \ |
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| 274 | -columnspan 20 -column 0 -row 98 -sticky nsew -ipady 2 |
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| 275 | grid [frame $np.f6] -column 0 -row 99 -columnspan 5 -sticky ew |
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| 276 | grid [button $np.f6.b6a -text Add \ |
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| 277 | -command "addhist $np"] -column 0 -row 0 |
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| 278 | bind $np <Return> "addhist $np" |
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| 279 | grid [button $np.f6.b6b -text Cancel \ |
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| 280 | -command "destroy $np"] -column 1 -row 0 |
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| 281 | grid [button $np.f6.help -text Help -bg yellow \ |
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| 282 | -command "MakeWWWHelp expgui3.html AddHist"] \ |
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| 283 | -column 2 -row 0 -sticky e |
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| 284 | grid columnconfigure $np.f6 2 -weight 1 |
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| 285 | grid columnconfigure $np 3 -weight 1 |
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| 286 | |
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| 287 | # dummy histogram stuff |
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| 288 | frame $np.d1 |
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| 289 | grid [label $np.d1.l1 -text min] -col 1 -row 1 |
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| 290 | grid [label $np.d1.l2 -text max] -col 2 -row 1 |
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| 291 | grid [label $np.d1.l3 -text step] -col 3 -row 1 |
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| 292 | grid [label $np.d1.lu -text ""] -col 4 -row 1 -rowspan 2 |
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| 293 | grid [entry $np.d1.e1 -width 10 -textvariable newhist(tmin)] -col 1 -row 2 |
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| 294 | grid [entry $np.d1.e2 -width 10 -textvariable newhist(tmax)] -col 2 -row 2 |
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| 295 | grid [entry $np.d1.e3 -width 10 -textvariable newhist(tstep)] -col 3 -row 2 |
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| 296 | grid [label $np.d1.m1 -anchor w] -col 1 -row 3 -sticky ew |
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| 297 | grid [label $np.d1.m2 -anchor w] -col 2 -row 3 -sticky ew |
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| 298 | label $np.dl1 -text "Data range:" |
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| 299 | label $np.dl2 -text "Allowed" |
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| 300 | label $np.dl3 -text "\n" -justify left -fg blue |
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| 301 | wm title $np "add new histogram" |
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| 302 | |
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| 303 | set newhist(banknum) {} |
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| 304 | set newhist(setnum) {} |
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| 305 | if {[string trim $newhist(rawfile)] != {}} { |
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| 306 | validaterawfile $np $newhist(rawfile) |
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| 307 | } |
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| 308 | if {[string trim $newhist(instfile)] != {}} { |
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| 309 | validateinstfile $np $newhist(instfile) |
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| 310 | } |
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| 311 | |
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| 312 | PostDummyOpts $np |
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| 313 | # set grab, etc. |
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| 314 | putontop $np |
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| 315 | |
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| 316 | tkwait window $np |
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| 317 | |
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| 318 | # fix grab... |
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| 319 | afterputontop |
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| 320 | } |
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| 321 | |
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| 322 | # convert a file to Win-95 direct access |
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| 323 | proc WinCvt {file win} { |
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| 324 | global expgui |
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| 325 | if ![file exists $file] { |
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| 326 | MyMessageBox -parent $win -title "Convert Error" \ |
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| 327 | -message "File $file does not exist" -icon error |
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| 328 | return |
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| 329 | } |
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| 330 | |
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| 331 | set tmpname "[file join [file dirname $file] tempfile.xxx]" |
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| 332 | set oldname "[file rootname $file].org" |
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| 333 | if [file exists $oldname] { |
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| 334 | set ans [MyMessageBox -parent $win -title "OK to overwrite?" \ |
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| 335 | -message "File [file tail $oldname] exists in [file dirname $oldname]. OK to overwrite?" \ |
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| 336 | -icon question -type yesno -default yes] |
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| 337 | if {$ans == "no"} return |
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| 338 | catch {file delete $oldname} |
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| 339 | } |
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| 340 | |
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| 341 | if [catch { |
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| 342 | set in [open $file r] |
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| 343 | # needed to test under UNIX |
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| 344 | set out [open $tmpname w] |
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| 345 | fconfigure $out -translation crlf |
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| 346 | set len [gets $in line] |
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| 347 | if {$len > 160} { |
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| 348 | # this is a UNIX file. Hope there are no control characters |
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| 349 | set i 0 |
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| 350 | set j 79 |
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| 351 | while {$j < $len} { |
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| 352 | puts $out [string range $line $i $j] |
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| 353 | incr i 80 |
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| 354 | incr j 80 |
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| 355 | } |
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| 356 | } else { |
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| 357 | while {$len >= 0} { |
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| 358 | append line " " |
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| 359 | append line " " |
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| 360 | set line [string range $line 0 79] |
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| 361 | puts $out $line |
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| 362 | set len [gets $in line] |
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| 363 | } |
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| 364 | } |
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| 365 | close $in |
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| 366 | close $out |
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| 367 | file rename $file $oldname |
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| 368 | file rename $tmpname $file |
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| 369 | } errmsg] { |
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| 370 | MyMessageBox -parent $win -title Notify \ |
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| 371 | -message "Error in conversion:\n$errmsg" -icon warning |
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| 372 | } |
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| 373 | return $file |
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| 374 | } |
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| 375 | |
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| 376 | proc getrawfile {np} { |
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| 377 | global newhist tcl_platform |
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| 378 | if {$tcl_platform(platform) == "windows"} { |
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| 379 | set inp [ |
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| 380 | tk_getOpenFile -parent $np -initialfile $newhist(rawfile) -filetypes { |
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| 381 | {"Data files" .GSAS} {"Data files" .GSA} |
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| 382 | {"Data files" .RAW} {"All files" *} |
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| 383 | } |
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| 384 | ] |
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| 385 | } else { |
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| 386 | set inp [ |
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| 387 | tk_getOpenFile -parent $np -initialfile $newhist(rawfile) -filetypes { |
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| 388 | {"Data files" .GSA*} {"Data files" .RAW} |
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| 389 | {"Data files" .gsa*} {"Data files" .raw} |
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| 390 | {"All files" *} |
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| 391 | } |
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| 392 | ] |
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| 393 | } |
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| 394 | validaterawfile $np $inp |
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| 395 | } |
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| 396 | |
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| 397 | proc validaterawfile {np inp} { |
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| 398 | global expgui newhist |
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| 399 | if {$inp == ""} return |
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| 400 | if [catch {set in [open $inp r]}] { |
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| 401 | MyMessageBox -parent $np -title "Open error" \ |
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| 402 | -message "Unable to open file $inp" -icon error |
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| 403 | return |
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| 404 | } |
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| 405 | set newhist(banklist) {} |
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| 406 | foreach child [winfo children $np.bank] {destroy $child} |
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| 407 | # is this a properly formatted file? |
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| 408 | # -- are lines the correct length & terminated with a CR-LF? |
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| 409 | fconfigure $in -translation lf |
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| 410 | set i 0 |
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| 411 | while {[set len [gets $in line]] > 0} { |
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| 412 | incr i |
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| 413 | if {$len != 81 || [string range $line end end] != "\r"} { |
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| 414 | set ans [MyMessageBox -parent $np -title "Convert?" \ |
|---|
| 415 | -message "File $inp is not in the correct format for GSAS.\nOK to convert?" \ |
|---|
| 416 | -icon warning -type {OK Quit} -default OK] |
|---|
| 417 | if {$ans == "ok"} { |
|---|
| 418 | # convert and reopen the file |
|---|
| 419 | close $in |
|---|
| 420 | WinCvt $inp $np |
|---|
| 421 | set i 0 |
|---|
| 422 | set in [open $inp r] |
|---|
| 423 | fconfigure $in -translation lf |
|---|
| 424 | set line {} |
|---|
| 425 | } else { |
|---|
| 426 | return |
|---|
| 427 | } |
|---|
| 428 | } |
|---|
| 429 | # scan for BANK lines |
|---|
| 430 | if {[string first BANK $line] == 0} { |
|---|
| 431 | scan $line "BANK%d" num |
|---|
| 432 | lappend newhist(banklist) $num |
|---|
| 433 | # compute last point |
|---|
| 434 | set tmin 0 |
|---|
| 435 | set tmax 0 |
|---|
| 436 | catch { |
|---|
| 437 | scan $line "BANK%d%d%d%s%f%f" num nchan nrec rest start step |
|---|
| 438 | set tmin [expr $start/100.] |
|---|
| 439 | set tmax [expr ($start + $step*($nchan-1))/100.] |
|---|
| 440 | } |
|---|
| 441 | set newhist(tmin$num) $tmin |
|---|
| 442 | set newhist(tmax$num) $tmax |
|---|
| 443 | } |
|---|
| 444 | # check for "Instrument parameter file" line |
|---|
| 445 | if {$i == 2 && [string first "Instrument parameter" $line] == 0} { |
|---|
| 446 | validateinstfile $np \ |
|---|
| 447 | [file join [file dirname $inp] \ |
|---|
| 448 | [string trim [string range $line 26 end]]] |
|---|
| 449 | } |
|---|
| 450 | } |
|---|
| 451 | # were banks found? |
|---|
| 452 | if {$newhist(banklist) == ""} { |
|---|
| 453 | MyMessageBox -parent $np -title "Read error" \ |
|---|
| 454 | -message "File $inp has no BANK lines.\nThis is not a valid GSAS data file." \ |
|---|
| 455 | -icon warning |
|---|
| 456 | return |
|---|
| 457 | } |
|---|
| 458 | # don't use a full path unless needed |
|---|
| 459 | if {[pwd] == [file dirname $inp]} { |
|---|
| 460 | set newhist(rawfile) [file tail $inp] |
|---|
| 461 | } else { |
|---|
| 462 | set newhist(rawfile) $inp |
|---|
| 463 | } |
|---|
| 464 | set row 0 |
|---|
| 465 | set col -1 |
|---|
| 466 | foreach i $newhist(banklist) { |
|---|
| 467 | if {$col > 8} { |
|---|
| 468 | set col -1 |
|---|
| 469 | incr row |
|---|
| 470 | } |
|---|
| 471 | grid [radiobutton $np.bank.$i -text $i -command SetTmax \ |
|---|
| 472 | -variable newhist(banknum) -value $i] \ |
|---|
| 473 | -column [incr col] -row $row -sticky w |
|---|
| 474 | # only 1 choice, so set it |
|---|
| 475 | if {[llength $newhist(banklist)] == 1} { |
|---|
| 476 | set newhist(banknum) $i |
|---|
| 477 | SetTmax |
|---|
| 478 | } else { |
|---|
| 479 | set newhist(2tLimit) {} |
|---|
| 480 | set newhist(LimitMode) {} |
|---|
| 481 | } |
|---|
| 482 | } |
|---|
| 483 | } |
|---|
| 484 | |
|---|
| 485 | proc SetTmax {} { |
|---|
| 486 | global newhist |
|---|
| 487 | set num $newhist(banknum) |
|---|
| 488 | if {$newhist(insttype) == "TOF"} { |
|---|
| 489 | set newhist(2tLimit) $newhist(tmin$num) |
|---|
| 490 | if {[llength $newhist(banklist)] == $newhist(instbanks)} { |
|---|
| 491 | set newhist(setnum) $newhist(banknum) |
|---|
| 492 | } |
|---|
| 493 | } else { |
|---|
| 494 | set newhist(2tLimit) $newhist(tmax$num) |
|---|
| 495 | } |
|---|
| 496 | set newhist(LimitMode) 1 |
|---|
| 497 | |
|---|
| 498 | } |
|---|
| 499 | |
|---|
| 500 | proc getinstfile {np} { |
|---|
| 501 | global newhist tcl_platform |
|---|
| 502 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 503 | set inp [ |
|---|
| 504 | tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes { |
|---|
| 505 | {"Inst files" .INST} {"Inst files" .INS} |
|---|
| 506 | {"Inst files" .PRM} {"All files" *} |
|---|
| 507 | } |
|---|
| 508 | ] |
|---|
| 509 | } else { |
|---|
| 510 | set inp [ |
|---|
| 511 | tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes { |
|---|
| 512 | {"Inst files" .INS*} {"Inst files" .ins*} |
|---|
| 513 | {"Inst files" .PRM} {"Inst files" .prm} |
|---|
| 514 | {"All files" *} |
|---|
| 515 | } |
|---|
| 516 | ] |
|---|
| 517 | } |
|---|
| 518 | set newhist(setnum) {} |
|---|
| 519 | validateinstfile $np $inp |
|---|
| 520 | } |
|---|
| 521 | |
|---|
| 522 | proc validateinstfile {np inp} { |
|---|
| 523 | global expgui newhist |
|---|
| 524 | if {$inp == ""} return |
|---|
| 525 | if [catch {set in [open $inp r]}] { |
|---|
| 526 | MyMessageBox -parent $np -title "Open error" \ |
|---|
| 527 | -message "Unable to open file $inp" -icon error |
|---|
| 528 | return |
|---|
| 529 | } |
|---|
| 530 | set newhist(instbanks) {} |
|---|
| 531 | foreach child [winfo children $np.set] {destroy $child} |
|---|
| 532 | # is this a properly formatted file? |
|---|
| 533 | # -- are lines the correct length & terminated with a CR-LF? |
|---|
| 534 | fconfigure $in -translation lf |
|---|
| 535 | while {[set len [gets $in line]] > 0} { |
|---|
| 536 | if {$len != 81 || [string range $line end end] != "\r"} { |
|---|
| 537 | set ans [MyMessageBox -parent $np -title "Convert?" \ |
|---|
| 538 | -message "File $inp is not in the correct format for GSAS.\nOK to convert?" \ |
|---|
| 539 | -icon warning -type {OK Quit} -default OK] |
|---|
| 540 | if {$ans == "ok"} { |
|---|
| 541 | # convert and reopen the file |
|---|
| 542 | close $in |
|---|
| 543 | WinCvt $inp $np |
|---|
| 544 | set in [open $inp r] |
|---|
| 545 | fconfigure $in -translation lf |
|---|
| 546 | set line {} |
|---|
| 547 | } else { |
|---|
| 548 | return |
|---|
| 549 | } |
|---|
| 550 | } |
|---|
| 551 | # scan for the INS BANK line |
|---|
| 552 | if {[string first "INS BANK" $line] == 0} { |
|---|
| 553 | set newhist(instbanks) \ |
|---|
| 554 | [string trim [string range $line 12 end]] |
|---|
| 555 | } |
|---|
| 556 | # scan for the INS BANK line |
|---|
| 557 | if {[string first "INS HTYPE" $line] == 0} { |
|---|
| 558 | if {[string index [lindex $line 2] 2] == "T"} { |
|---|
| 559 | set newhist(insttype) TOF |
|---|
| 560 | } elseif {[string index [lindex $line 2] 2] == "E"} { |
|---|
| 561 | set newhist(insttype) ED |
|---|
| 562 | } else { |
|---|
| 563 | set newhist(insttype) CW |
|---|
| 564 | } |
|---|
| 565 | } |
|---|
| 566 | # scan for the instrument constants |
|---|
| 567 | if {[regexp {INS ([ 1-9][0-9]) ICONS(.*)} $line a b c]} { |
|---|
| 568 | set b [string trim $b] |
|---|
| 569 | set newhist(inst${b}ICONS) [string trim $c] |
|---|
| 570 | } |
|---|
| 571 | if {[regexp {INS ([ 1-9][0-9])I ITYP(.*)} $line a b c]} { |
|---|
| 572 | set b [string trim $b] |
|---|
| 573 | set newhist(inst${b}ITYP) [string trim $c] |
|---|
| 574 | } |
|---|
| 575 | } |
|---|
| 576 | # were banks found? |
|---|
| 577 | if {$newhist(instbanks) == ""} { |
|---|
| 578 | MyMessageBox -parent $np -title "Read error" -message \ |
|---|
| 579 | "File $inp has no \"INS BANK\" line.\nThis is not a valid GSAS Instrument Parameter file." \ |
|---|
| 580 | -icon warning |
|---|
| 581 | return |
|---|
| 582 | } |
|---|
| 583 | # don't use a full path unless needed |
|---|
| 584 | if {[pwd] == [file dirname $inp]} { |
|---|
| 585 | set newhist(instfile) [file tail $inp] |
|---|
| 586 | } else { |
|---|
| 587 | set newhist(instfile) $inp |
|---|
| 588 | } |
|---|
| 589 | set col -1 |
|---|
| 590 | set row 0 |
|---|
| 591 | for {set i 1} {$i <= $newhist(instbanks)} {incr i} { |
|---|
| 592 | if {$col > 8} { |
|---|
| 593 | set col -1 |
|---|
| 594 | incr row |
|---|
| 595 | } |
|---|
| 596 | grid [radiobutton $np.set.$i -text $i \ |
|---|
| 597 | -command "PostDummyOpts $np; ValidateDummyHist $np" \ |
|---|
| 598 | -variable newhist(setnum) -value $i] \ |
|---|
| 599 | -column [incr col] -row $row -sticky w |
|---|
| 600 | if {$newhist(instbanks) == 1} {set newhist(setnum) $i} |
|---|
| 601 | } |
|---|
| 602 | if {$newhist(dummy)} {PostDummyOpts $np; ValidateDummyHist $np} |
|---|
| 603 | } |
|---|
| 604 | |
|---|
| 605 | proc addhist {np} { |
|---|
| 606 | global expgui newhist tcl_platform expmap |
|---|
| 607 | if {$newhist(dummy)} { |
|---|
| 608 | AddDummyHist $np |
|---|
| 609 | return |
|---|
| 610 | } |
|---|
| 611 | # validate the input |
|---|
| 612 | set err {} |
|---|
| 613 | if {[string trim $newhist(rawfile)] == ""} { |
|---|
| 614 | append err " No data file specified\n" |
|---|
| 615 | } |
|---|
| 616 | if {[string trim $newhist(instfile)] == ""} { |
|---|
| 617 | append err " No instrument parameter file specified\n" |
|---|
| 618 | } |
|---|
| 619 | if {[string trim $newhist(banknum)] == ""} { |
|---|
| 620 | append err " Bank number must be specified\n" |
|---|
| 621 | } elseif {[catch {expr $newhist(banknum)}]} { |
|---|
| 622 | append err " Bank number is not valid\n" |
|---|
| 623 | } |
|---|
| 624 | if {[string trim $newhist(setnum)] == ""} { |
|---|
| 625 | append err " Parameter set number must be specified\n" |
|---|
| 626 | } elseif {[catch {expr $newhist(setnum)}]} { |
|---|
| 627 | append err " Parameter set number is not valid\n" |
|---|
| 628 | } |
|---|
| 629 | if {[string trim $newhist(2tLimit)] == ""} { |
|---|
| 630 | append err " 2Theta/d-space limit must be specified\n" |
|---|
| 631 | } elseif {[catch {expr $newhist(2tLimit)}]} { |
|---|
| 632 | append err " The 2Theta/d-space limit is not valid\n" |
|---|
| 633 | } |
|---|
| 634 | if {[string trim $newhist(LimitMode)] == ""} { |
|---|
| 635 | append err " Please choose between either a 2Theta or d-space limit\n" |
|---|
| 636 | } |
|---|
| 637 | |
|---|
| 638 | if {$err != ""} { |
|---|
| 639 | MyMessageBox -parent $np -title "Add Histogram Error" \ |
|---|
| 640 | -message "The following error(s) were found in your input:\n$err" \ |
|---|
| 641 | -icon error -type ok -default ok \ |
|---|
| 642 | -helplink "expgui3.html AddHistErr" |
|---|
| 643 | return |
|---|
| 644 | } |
|---|
| 645 | |
|---|
| 646 | # ok do it! |
|---|
| 647 | set fp [open exptool.in w] |
|---|
| 648 | puts $fp "H" |
|---|
| 649 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 650 | puts $fp [file attributes $newhist(rawfile) -shortname] |
|---|
| 651 | puts $fp [file attributes $newhist(instfile) -shortname] |
|---|
| 652 | } else { |
|---|
| 653 | puts $fp $newhist(rawfile) |
|---|
| 654 | puts $fp $newhist(instfile) |
|---|
| 655 | } |
|---|
| 656 | puts $fp $newhist(banknum) |
|---|
| 657 | puts $fp $newhist(setnum) |
|---|
| 658 | if {$newhist(LimitMode)} { |
|---|
| 659 | puts $fp "T" |
|---|
| 660 | } else { |
|---|
| 661 | puts $fp "D" |
|---|
| 662 | } |
|---|
| 663 | puts $fp "$newhist(2tLimit)" |
|---|
| 664 | puts $fp "/" |
|---|
| 665 | puts $fp "X" |
|---|
| 666 | puts $fp "X" |
|---|
| 667 | close $fp |
|---|
| 668 | global tcl_platform |
|---|
| 669 | # Save the current exp file |
|---|
| 670 | savearchiveexp |
|---|
| 671 | # disable the file changed monitor |
|---|
| 672 | set expgui(expModifiedLast) 0 |
|---|
| 673 | set expnam [file root [file tail $expgui(expfile)]] |
|---|
| 674 | catch { |
|---|
| 675 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 676 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
|---|
| 677 | < exptool.in >& exptool.out |
|---|
| 678 | } else { |
|---|
| 679 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
|---|
| 680 | < exptool.in >& exptool.out |
|---|
| 681 | } |
|---|
| 682 | } errmsg |
|---|
| 683 | # load the revised exp file |
|---|
| 684 | set oldpowderlist $expmap(powderlist) |
|---|
| 685 | loadexp $expgui(expfile) |
|---|
| 686 | set fp [open exptool.out r] |
|---|
| 687 | set out [read $fp] |
|---|
| 688 | close $fp |
|---|
| 689 | destroy $np |
|---|
| 690 | set err 0 |
|---|
| 691 | if {[llength $oldpowderlist] == [llength $expmap(powderlist)]} {set err 1} |
|---|
| 692 | if {$errmsg != ""} { |
|---|
| 693 | append errmsg "\n" $out |
|---|
| 694 | set err 1 |
|---|
| 695 | } else { |
|---|
| 696 | set errmsg $out |
|---|
| 697 | } |
|---|
| 698 | if {$expgui(showexptool) || $err} { |
|---|
| 699 | set msg "Please review the result from adding the histogram" |
|---|
| 700 | if {$err} {append msg "\nIt appears an error occurred!"} |
|---|
| 701 | ShowBigMessage $np $msg $errmsg OK "" $err |
|---|
| 702 | } |
|---|
| 703 | file delete exptool.in exptool.out |
|---|
| 704 | } |
|---|
| 705 | |
|---|
| 706 | proc RunRawplot {} { |
|---|
| 707 | global newhist tcl_platform |
|---|
| 708 | # for Windows put a message on top, in case file names must be shortened |
|---|
| 709 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 710 | set f1 {} |
|---|
| 711 | catch {set f1 [file nativename \ |
|---|
| 712 | [file attributes $newhist(rawfile) -shortname]]} |
|---|
| 713 | set f2 {} |
|---|
| 714 | catch {set f2 [file nativename \ |
|---|
| 715 | [file attributes $newhist(instfile) -shortname]]} |
|---|
| 716 | if {$f1 != "" || $f2 != ""} { |
|---|
| 717 | set msg "Note: input to RAWPLOT\n" |
|---|
| 718 | if {$f1 != ""} {append msg "data file: $f1\n"} |
|---|
| 719 | if {$f2 != ""} {append msg "instrument file: $f2"} |
|---|
| 720 | MyMessageBox -icon info -message $msg -parent . |
|---|
| 721 | } |
|---|
| 722 | } |
|---|
| 723 | # start RAWPLOT |
|---|
| 724 | runGSASprog rawplot 1 |
|---|
| 725 | } |
|---|
| 726 | #--- Dummy histogram stuff |
|---|
| 727 | proc PostDummyOpts {np} { |
|---|
| 728 | global newhist |
|---|
| 729 | if {$newhist(dummy)} { |
|---|
| 730 | trace variable newhist(tmin) w "ValidateDummyHist $np" |
|---|
| 731 | trace variable newhist(tmax) w "ValidateDummyHist $np" |
|---|
| 732 | trace variable newhist(tstep) w "ValidateDummyHist $np" |
|---|
| 733 | foreach w {l1 t1 lbank} { |
|---|
| 734 | $np.$w config -fg grey |
|---|
| 735 | } |
|---|
| 736 | $np.d1.m1 config -text {} |
|---|
| 737 | $np.d1.m2 config -text {} |
|---|
| 738 | $np.b1 config -state disabled |
|---|
| 739 | grid forget $np.l3 $np.e3 $np.cb3 $np.cb4 $np.bank $np.f6a |
|---|
| 740 | grid $np.dl1 -column 0 -row 8 |
|---|
| 741 | grid $np.d1 -column 1 -row 8 -rowspan 2 -columnspan 4 -sticky e |
|---|
| 742 | grid $np.dl3 -column 0 -columnspan 99 -row 10 -sticky ew |
|---|
| 743 | if {$newhist(insttype) == "TOF"} { |
|---|
| 744 | $np.dl1 config -text "Data range:\n(TOF)" |
|---|
| 745 | $np.d1.lu config -text millisec |
|---|
| 746 | grid $np.dl2 -column 0 -row 9 |
|---|
| 747 | catch { |
|---|
| 748 | set s $newhist(setnum) |
|---|
| 749 | foreach {x tmin tmax x} $newhist(inst${s}ITYP) {} |
|---|
| 750 | $np.d1.m1 config -text $tmin |
|---|
| 751 | $np.d1.m2 config -text $tmax |
|---|
| 752 | } |
|---|
| 753 | } elseif {$newhist(insttype) == "CW"} { |
|---|
| 754 | $np.dl1 config -text "Data range:\n(2Theta)" |
|---|
| 755 | $np.d1.lu config -text degrees |
|---|
| 756 | #grid forget $np.dl2 |
|---|
| 757 | $np.d1.m1 config -text >0. |
|---|
| 758 | $np.d1.m2 config -text <180. |
|---|
| 759 | } elseif {$newhist(insttype) == "ED"} { |
|---|
| 760 | $np.dl1 config -text "Data range:\n(Energy)" |
|---|
| 761 | $np.d1.lu config -text KeV |
|---|
| 762 | $np.d1.m1 config -text 1. |
|---|
| 763 | $np.d1.m2 config -text 200. |
|---|
| 764 | grid $np.dl2 -column 0 -row 9 |
|---|
| 765 | } else { |
|---|
| 766 | $np.dl1 config -text "No file\nselected" |
|---|
| 767 | $np.d1.lu config -text {} |
|---|
| 768 | } |
|---|
| 769 | } else { |
|---|
| 770 | foreach var {tmin tmax tstep} { |
|---|
| 771 | foreach v [ trace vinfo newhist($var)] { |
|---|
| 772 | eval trace vdelete newhist($var) $v |
|---|
| 773 | } |
|---|
| 774 | } |
|---|
| 775 | grid forget $np.dl1 $np.d1 $np.dl2 $np.dl3 |
|---|
| 776 | foreach w {l1 t1 lbank} { |
|---|
| 777 | $np.$w config -fg black |
|---|
| 778 | } |
|---|
| 779 | $np.b1 config -state normal |
|---|
| 780 | grid $np.bank -column 2 -row 3 -columnspan 7 -sticky ew |
|---|
| 781 | grid $np.f6a -column 4 -row 8 -rowspan 2 |
|---|
| 782 | grid $np.l3 -column 0 -row 8 -rowspan 2 |
|---|
| 783 | grid $np.e3 -column 1 -row 8 -rowspan 2 |
|---|
| 784 | grid $np.cb3 -column 2 -row 8 -sticky w |
|---|
| 785 | grid $np.cb4 -column 2 -row 9 -sticky w |
|---|
| 786 | } |
|---|
| 787 | } |
|---|
| 788 | |
|---|
| 789 | proc ValidateDummyHist {np args} { |
|---|
| 790 | # validate input |
|---|
| 791 | global newhist |
|---|
| 792 | set msg {} |
|---|
| 793 | $np.dl3 config -text "\n" |
|---|
| 794 | foreach e {e1 e2 e3} v {tmin tmax tstep} { |
|---|
| 795 | if [catch {expr $newhist($v)}] { |
|---|
| 796 | $np.d1.$e config -fg red |
|---|
| 797 | append msg "Value of $newhist($v) is invalid for $v\n" |
|---|
| 798 | } else { |
|---|
| 799 | $np.d1.$e config -fg black |
|---|
| 800 | } |
|---|
| 801 | } |
|---|
| 802 | if {[catch {expr $newhist(setnum)}]} { |
|---|
| 803 | append msg "An instrument file bank number must be selected\n" |
|---|
| 804 | } elseif {$newhist(setnum) <= 0 || \ |
|---|
| 805 | $newhist(setnum) > $newhist(instbanks)} { |
|---|
| 806 | append msg "An invalid instrument file bank has been selected\n" |
|---|
| 807 | } |
|---|
| 808 | |
|---|
| 809 | if {$msg != ""} {return $msg} |
|---|
| 810 | |
|---|
| 811 | if {$newhist(tmax) <= $newhist(tmin)} { |
|---|
| 812 | $np.d1.e1 config -fg red |
|---|
| 813 | $np.d1.e2 config -fg red |
|---|
| 814 | return "Tmax <= Tmin\n" |
|---|
| 815 | } |
|---|
| 816 | |
|---|
| 817 | |
|---|
| 818 | set dmin -1 |
|---|
| 819 | set dmax -1 |
|---|
| 820 | if {$newhist(insttype) == "TOF"} { |
|---|
| 821 | catch { |
|---|
| 822 | set s $newhist(setnum) |
|---|
| 823 | foreach {x tmin tmax x} $newhist(inst${s}ITYP) {} |
|---|
| 824 | if {$newhist(tmin) <$tmin } { |
|---|
| 825 | $np.d1.e1 config -fg red |
|---|
| 826 | append msg "Min value of $newhist(tmin) msec is invalid.\n" |
|---|
| 827 | } |
|---|
| 828 | if {$newhist(tmax) >$tmax } { |
|---|
| 829 | $np.d1.e2 config -fg red |
|---|
| 830 | append msg "Max value of $newhist(tmax) msec is invalid.\n" |
|---|
| 831 | } |
|---|
| 832 | set s $newhist(setnum) |
|---|
| 833 | set dmin [expr {1000. * $newhist(tmin) / \ |
|---|
| 834 | [lindex $newhist(inst${s}ICONS) 0]}] |
|---|
| 835 | set dmax [expr {1000. * $newhist(tmax) / \ |
|---|
| 836 | [lindex $newhist(inst${s}ICONS) 0]}] |
|---|
| 837 | } |
|---|
| 838 | } elseif {$newhist(insttype) == "CW"} { |
|---|
| 839 | if {$newhist(tmin) <= 0 } { |
|---|
| 840 | $np.d1.e1 config -fg red |
|---|
| 841 | append msg "Min value of $newhist(tmin) degrees is invalid.\n" |
|---|
| 842 | } |
|---|
| 843 | if {$newhist(tmax) >=180 } { |
|---|
| 844 | $np.d1.e2 config -fg red |
|---|
| 845 | append msg "Max value of $newhist(tmax) degrees is invalid.\n" |
|---|
| 846 | } |
|---|
| 847 | catch { |
|---|
| 848 | set s $newhist(setnum) |
|---|
| 849 | set dmin [expr {[lindex $newhist(inst${s}ICONS) 0]\ |
|---|
| 850 | * 0.5 / sin(acos(0.)*$newhist(tmax)/180.)}] |
|---|
| 851 | set dmax [expr {[lindex $newhist(inst${s}ICONS) 0]\ |
|---|
| 852 | * 0.5 / sin(acos(0.)*$newhist(tmin)/180.)}] |
|---|
| 853 | } |
|---|
| 854 | } else { |
|---|
| 855 | if {$newhist(tmin) <1 } { |
|---|
| 856 | $np.d1.e1 config -fg red |
|---|
| 857 | append msg "Min value of $newhist(tmin) KeV is invalid.\n" |
|---|
| 858 | } |
|---|
| 859 | if {$newhist(tmax) >200 } { |
|---|
| 860 | $np.d1.e2 config -fg red |
|---|
| 861 | append msg "Max value of $newhist(tmax) KeV is invalid.\n" |
|---|
| 862 | } |
|---|
| 863 | catch { |
|---|
| 864 | set s $newhist(setnum) |
|---|
| 865 | set ang [lindex $newhist(inst${s}ICONS) 0] |
|---|
| 866 | set dmin [expr {12.398/ (2.0*sin($ang*acos(0.)/180) * \ |
|---|
| 867 | $newhist(tmax))}] |
|---|
| 868 | set dmax [expr {12.398/ (2.0*sin($ang*acos(0.)/180) * \ |
|---|
| 869 | $newhist(tmin))}] |
|---|
| 870 | } |
|---|
| 871 | } |
|---|
| 872 | if {$msg != ""} {return $msg} |
|---|
| 873 | set pnts -1 |
|---|
| 874 | catch { |
|---|
| 875 | set pnts [expr {1+int(($newhist(tmax) - $newhist(tmin))/$newhist(tstep))}] |
|---|
| 876 | set qmin [expr {4.*acos(0)/$dmax}] |
|---|
| 877 | set qmax [expr {4.*acos(0)/$dmin}] |
|---|
| 878 | } |
|---|
| 879 | if {$pnts <= 0} { |
|---|
| 880 | $np.d1.e3 config -fg red |
|---|
| 881 | append msg "Step value of $newhist(tstep) is invalid.\n" |
|---|
| 882 | } |
|---|
| 883 | if {$pnts >20000} { |
|---|
| 884 | $np.d1.e3 config -fg red |
|---|
| 885 | append msg "Step value of $newhist(tstep) is too small (>20000 points).\n" |
|---|
| 886 | } |
|---|
| 887 | if {$msg != ""} {return $msg} |
|---|
| 888 | if {$dmin > 0 && $dmax > 0} { |
|---|
| 889 | catch { |
|---|
| 890 | set msg [format \ |
|---|
| 891 | { %d points.%s D-space range: %.2f-%.2f A, Q: %.2f-%.2f/A} \ |
|---|
| 892 | $pnts "\n" $dmin $dmax $qmin $qmax] |
|---|
| 893 | $np.dl3 config -text $msg |
|---|
| 894 | } |
|---|
| 895 | } |
|---|
| 896 | if {$msg != ""} {return ""} |
|---|
| 897 | $np.dl3 config -text [format { %d points.%s Range: ?} $pnts "\n"] |
|---|
| 898 | return "Invalid data range -- something is wrong!" |
|---|
| 899 | } |
|---|
| 900 | |
|---|
| 901 | proc AddDummyHist {np} { |
|---|
| 902 | global newhist expgui expmap |
|---|
| 903 | global tcl_platform |
|---|
| 904 | set msg [ValidateDummyHist $np] |
|---|
| 905 | if {$msg != ""} { |
|---|
| 906 | MyMessageBox -parent $np -title "Add Histogram Error" \ |
|---|
| 907 | -message "The following error(s) were found in your input:\n$msg" \ |
|---|
| 908 | -icon error -type ok -default ok \ |
|---|
| 909 | -helplink "expgui3.html AddHistErr" |
|---|
| 910 | return |
|---|
| 911 | } |
|---|
| 912 | set fp [open exptool.in w] |
|---|
| 913 | puts $fp "D" |
|---|
| 914 | puts $fp $newhist(instfile) |
|---|
| 915 | puts $fp $newhist(setnum) |
|---|
| 916 | if {$newhist(insttype) == "TOF"} { |
|---|
| 917 | puts $fp "C" |
|---|
| 918 | } |
|---|
| 919 | puts $fp $newhist(tmin) |
|---|
| 920 | puts $fp $newhist(tmax) |
|---|
| 921 | puts $fp $newhist(tstep) |
|---|
| 922 | puts $fp "X" |
|---|
| 923 | puts $fp "0" |
|---|
| 924 | close $fp |
|---|
| 925 | # Save the current exp file |
|---|
| 926 | savearchiveexp |
|---|
| 927 | # disable the file changed monitor |
|---|
| 928 | set expgui(expModifiedLast) 0 |
|---|
| 929 | set expnam [file root [file tail $expgui(expfile)]] |
|---|
| 930 | set err [catch { |
|---|
| 931 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 932 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
|---|
| 933 | < exptool.in >& exptool.out |
|---|
| 934 | } else { |
|---|
| 935 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
|---|
| 936 | < exptool.in >& exptool.out |
|---|
| 937 | } |
|---|
| 938 | } errmsg ] |
|---|
| 939 | # load the revised exp file |
|---|
| 940 | set oldpowderlist $expmap(powderlist) |
|---|
| 941 | loadexp $expgui(expfile) |
|---|
| 942 | set fp [open exptool.out r] |
|---|
| 943 | set out [read $fp] |
|---|
| 944 | close $fp |
|---|
| 945 | if {[llength $oldpowderlist] == [llength $expmap(powderlist)]} {set err 1} |
|---|
| 946 | if {$errmsg != ""} { |
|---|
| 947 | append errmsg "\n" $out |
|---|
| 948 | } else { |
|---|
| 949 | set errmsg $out |
|---|
| 950 | } |
|---|
| 951 | if {[regexp {\(P,H,A\)} $out]} { |
|---|
| 952 | set msg {You must upgrade the EXPTOOL program.} |
|---|
| 953 | append msg { This version cannot add dummy histograms.} |
|---|
| 954 | MyMessageBox -icon error -title "Old EXPTOOL program" \ |
|---|
| 955 | -message $msg -parent $np \ |
|---|
| 956 | -helplink "expguierr.html OldEXPTOOL" |
|---|
| 957 | # update the documentation & link |
|---|
| 958 | destroy $np |
|---|
| 959 | } elseif {$expgui(showexptool) || $err} { |
|---|
| 960 | set msg "Please review the result from adding the dummy histogram" |
|---|
| 961 | if {$err} {append msg "\nIt appears an error occurred!"} |
|---|
| 962 | ShowBigMessage $np $msg $errmsg OK "" $err |
|---|
| 963 | } else { |
|---|
| 964 | destroy $np |
|---|
| 965 | } |
|---|
| 966 | file delete exptool.in exptool.out |
|---|
| 967 | } |
|---|
| 968 | |
|---|
| 969 | |
|---|
| 970 | |
|---|
| 971 | #----------- Add Atoms routines ---------------------------------------- |
|---|
| 972 | proc MakeAddAtomsBox {phase "atomlist {}"} { |
|---|
| 973 | global expmap expgui |
|---|
| 974 | |
|---|
| 975 | # is there room for more atoms? Well, we will check this someday |
|---|
| 976 | if {$phase == ""} return |
|---|
| 977 | if {[llength $phase] != 1} return |
|---|
| 978 | |
|---|
| 979 | set top .newatoms |
|---|
| 980 | catch {destroy $top} |
|---|
| 981 | toplevel $top |
|---|
| 982 | bind $top <Key-F1> "MakeWWWHelp expgui2.html addatoms" |
|---|
| 983 | |
|---|
| 984 | grid [label $top.l1 -relief groove -bd 4 -anchor center\ |
|---|
| 985 | -text "Adding atoms to phase #$phase"] \ |
|---|
| 986 | -column 0 -row 0 \ |
|---|
| 987 | -sticky we -columnspan 10 |
|---|
| 988 | |
|---|
| 989 | grid [canvas $top.canvas \ |
|---|
| 990 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
|---|
| 991 | -yscrollcommand "$top.scroll set"] \ |
|---|
| 992 | -column 0 -row 2 -columnspan 4 -sticky nsew |
|---|
| 993 | grid columnconfigure $top 3 -weight 1 |
|---|
| 994 | grid rowconfigure $top 2 -weight 1 |
|---|
| 995 | grid rowconfigure $top 1 -pad 5 |
|---|
| 996 | scrollbar $top.scroll \ |
|---|
| 997 | -command "$top.canvas yview" |
|---|
| 998 | frame $top.canvas.fr |
|---|
| 999 | $top.canvas create window 0 0 -anchor nw -window $top.canvas.fr |
|---|
| 1000 | |
|---|
| 1001 | set np $top.canvas.fr |
|---|
| 1002 | set row 0 |
|---|
| 1003 | set col 0 |
|---|
| 1004 | grid [label $np.l_${row}0 -text " # "] -column $col -row $row |
|---|
| 1005 | foreach i {Atom\ntype Name x y z Occ Uiso} \ |
|---|
| 1006 | var {type name x y z occ uiso} { |
|---|
| 1007 | grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \ |
|---|
| 1008 | -command "sortAddAtoms $phase $top $var"] \ |
|---|
| 1009 | -column [incr col] -row $row -sticky nsew |
|---|
| 1010 | } |
|---|
| 1011 | grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row |
|---|
| 1012 | |
|---|
| 1013 | set expgui(SetAddAtomsScroll) 0 |
|---|
| 1014 | set i [llength $atomlist] |
|---|
| 1015 | if {$i == 0} {incr i} |
|---|
| 1016 | for {set j 0} {$j < $i} {incr j} { |
|---|
| 1017 | MakeAddAtomsRow $top |
|---|
| 1018 | } |
|---|
| 1019 | set row 0 |
|---|
| 1020 | foreach item $atomlist { |
|---|
| 1021 | incr row |
|---|
| 1022 | foreach val $item w {n x y z t o u} { |
|---|
| 1023 | if {$val != ""} { |
|---|
| 1024 | $np.e${row}$w delete 0 end |
|---|
| 1025 | $np.e${row}$w insert end $val |
|---|
| 1026 | } |
|---|
| 1027 | } |
|---|
| 1028 | } |
|---|
| 1029 | bind $top <Configure> "SetAddAtomsScroll $top" |
|---|
| 1030 | grid rowconfigure $top 3 -min 10 |
|---|
| 1031 | grid [button $top.b1 -text "Add Atoms"\ |
|---|
| 1032 | -command "addatom $phase $top"] -column 0 -row 5 -sticky w |
|---|
| 1033 | bind $top <Return> "addatom $phase $top" |
|---|
| 1034 | grid [button $top.b2 -text Cancel \ |
|---|
| 1035 | -command "destroy $top"] -column 1 -row 5 -sticky w |
|---|
| 1036 | grid [button $top.help -text Help -bg yellow \ |
|---|
| 1037 | -command "MakeWWWHelp expgui2.html addatoms"] \ |
|---|
| 1038 | -column 0 -columnspan 2 -row 4 |
|---|
| 1039 | |
|---|
| 1040 | # get the input formats if not already defined |
|---|
| 1041 | GetImportFormats |
|---|
| 1042 | if {[llength $expgui(importFormatList)] > 0} { |
|---|
| 1043 | grid [frame $top.fr -bd 4 -relief groove] \ |
|---|
| 1044 | -column 3 -row 5 -columnspan 2 -sticky e |
|---|
| 1045 | grid [button $top.fr.b3 -text "Import atoms from: " \ |
|---|
| 1046 | -command "ImportAtoms \$expgui(importFormat) $top $phase"] \ |
|---|
| 1047 | -column 0 -row 0 -sticky e |
|---|
| 1048 | eval tk_optionMenu $top.fr.b4 expgui(importFormat) \ |
|---|
| 1049 | $expgui(importFormatList) |
|---|
| 1050 | grid $top.fr.b4 -column 1 -row 0 -sticky w |
|---|
| 1051 | grid rowconfig $top.fr 0 -pad 10 |
|---|
| 1052 | grid columnconfig $top.fr 0 -pad 10 |
|---|
| 1053 | grid columnconfig $top.fr 1 -pad 10 |
|---|
| 1054 | } |
|---|
| 1055 | |
|---|
| 1056 | grid [button $top.b3 -text "More atom boxes" \ |
|---|
| 1057 | -command "MakeAddAtomsRow $top"] -column 3 \ |
|---|
| 1058 | -columnspan 2 -row 4 -sticky e |
|---|
| 1059 | |
|---|
| 1060 | wm title $top "add new atom" |
|---|
| 1061 | |
|---|
| 1062 | # set grab, etc. |
|---|
| 1063 | putontop $top |
|---|
| 1064 | |
|---|
| 1065 | tkwait window $top |
|---|
| 1066 | |
|---|
| 1067 | # fix grab... |
|---|
| 1068 | afterputontop |
|---|
| 1069 | } |
|---|
| 1070 | |
|---|
| 1071 | proc MakeAddAtomsRow {top} { |
|---|
| 1072 | set np $top.canvas.fr |
|---|
| 1073 | set col -1 |
|---|
| 1074 | set row 1 |
|---|
| 1075 | # find an empty row |
|---|
| 1076 | while {![catch {grid info $np.e${row}t}]} {incr row} |
|---|
| 1077 | grid [label $np.e${row}num -text $row] -column [incr col] -row $row |
|---|
| 1078 | grid [entry $np.e${row}t -width 5] -column [incr col] -row $row |
|---|
| 1079 | grid [entry $np.e${row}n -width 8] -column [incr col] -row $row |
|---|
| 1080 | foreach i {x y z o u} { |
|---|
| 1081 | grid [entry $np.e${row}$i -width 9] -column [incr col] -row $row |
|---|
| 1082 | } |
|---|
| 1083 | grid [checkbutton $np.e${row}use -variable expgui(UseAtom$row)] \ |
|---|
| 1084 | -column [incr col] -row $row |
|---|
| 1085 | # default occupancy |
|---|
| 1086 | $np.e${row}o delete 0 end |
|---|
| 1087 | $np.e${row}o insert end 1.0 |
|---|
| 1088 | # default Uiso |
|---|
| 1089 | $np.e${row}u delete 0 end |
|---|
| 1090 | $np.e${row}u insert end 0.025 |
|---|
| 1091 | # default label |
|---|
| 1092 | $np.e${row}n delete 0 end |
|---|
| 1093 | $np.e${row}n insert end (default) |
|---|
| 1094 | # use by default |
|---|
| 1095 | $np.e${row}use select |
|---|
| 1096 | |
|---|
| 1097 | SetAddAtomsScroll $top |
|---|
| 1098 | return $row |
|---|
| 1099 | } |
|---|
| 1100 | |
|---|
| 1101 | proc SetAddAtomsScroll {top} { |
|---|
| 1102 | global expgui |
|---|
| 1103 | if $expgui(SetAddAtomsScroll) return |
|---|
| 1104 | # prevent reentrance |
|---|
| 1105 | set expgui(SetAddAtomsScroll) 1 |
|---|
| 1106 | update |
|---|
| 1107 | set sizes [grid bbox $top.canvas.fr] |
|---|
| 1108 | $top.canvas config -scrollregion $sizes -width [lindex $sizes 2] |
|---|
| 1109 | # use the scroll for BIG atom lists |
|---|
| 1110 | if {[lindex $sizes 3] > [winfo height $top.canvas]} { |
|---|
| 1111 | grid $top.scroll -sticky ns -column 4 -row 2 |
|---|
| 1112 | } else { |
|---|
| 1113 | grid forget $top.scroll |
|---|
| 1114 | } |
|---|
| 1115 | update |
|---|
| 1116 | set expgui(SetAddAtomsScroll) 0 |
|---|
| 1117 | } |
|---|
| 1118 | |
|---|
| 1119 | proc addatom {phase top} { |
|---|
| 1120 | global expgui env expmap |
|---|
| 1121 | set np $top.canvas.fr |
|---|
| 1122 | set row 0 |
|---|
| 1123 | # loop over the defined rows |
|---|
| 1124 | set err {} |
|---|
| 1125 | set atomlist {} |
|---|
| 1126 | set validatmtypes { |
|---|
| 1127 | H H-1 H_1 H_2 H_3 HE HE_3 HE_4 LI LI+1 LI_6 LI_7 BE BE+2 B B_10 |
|---|
| 1128 | B_11 C CV C_12 C_13 N N_14 N_15 O O-1 O_16 O_17 O_18 F F-1 F_19 NE |
|---|
| 1129 | NE_20 NE_21 NE_22 NA NA+1 NA_23 MG MG+2 MG_24 MG_25 MG_26 AL AL+3 |
|---|
| 1130 | AL_27 SI SI+4 SIV SI_28 SI_29 SI_30 P P_31 S S_32 S_33 S_34 CL CL-1 |
|---|
| 1131 | CL_35 CL_37 AR AR_36 AR_40 K K+1 K_39 K_41 CA CA+2 CA_40 CA_44 SC SC+3 |
|---|
| 1132 | SC_45 TI TI+2 TI+3 TI+4 TI_46 TI_47 TI_48 TI_49 TI_50 V V+2 V+3 V+5 |
|---|
| 1133 | V_51 CR CR+2 CR+3 CR_50 CR_52 CR_53 CR_54 MN MN+2 MN+3 MN+4 MN_55 FE |
|---|
| 1134 | FE+2 FE+3 FE_54 FE_56 FE_57 FE_58 CO CO+2 CO+3 CO_59 NI NI+2 NI+3 |
|---|
| 1135 | NI_58 NI_60 NI_61 NI_62 NI_64 CU CU+1 CU+2 CU_63 CU_65 ZN ZN+2 ZN_64 |
|---|
| 1136 | ZN_66 ZN_67 ZN_68 GA GA+3 GE GE+4 AS AS_75 SE BR BR-1 BR_79 BR_81 KR |
|---|
| 1137 | RB RB+1 SR SR+2 Y Y+3 Y_89 ZR ZR+4 NB NB+3 NB+5 NB_93 MO MO+3 MO+5 |
|---|
| 1138 | MO+6 TC TC_98 RU RU+3 RU+4 RH RH+3 RH+4 RH_103 PD PD+2 PD+4 AG AG+1 |
|---|
| 1139 | AG+2 CD CD+2 CD_112 CD_113 CD_114 CD_116 IN IN+3 IN_113 IN_115 SN SN+2 |
|---|
| 1140 | SN+4 SB SB+3 SB+5 TE I I-1 I_127 XE CS CS+1 CS_133 BA BA+2 LA LA+3 CE |
|---|
| 1141 | CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 PM_147 SM SM+3 SM_152 |
|---|
| 1142 | SM_154 EU EU+2 EU+3 EU_153 GD GD+3 GD_160 TB TB+3 TB_159 DY DY+3 HO |
|---|
| 1143 | HO+3 HO_165 ER ER+3 TM TM+3 TM_169 YB YB+2 YB+3 LU LU+3 HF HF+4 TA |
|---|
| 1144 | TA+5 TA_181 W W+6 RE OS OS+4 IR IR+3 IR+4 PT PT+2 PT+4 AU AU+1 AU+3 |
|---|
| 1145 | AU_197 HG HG+1 HG+2 TL TL+1 TL+3 PB PB+2 PB+4 BI BI+3 BI+5 BI_209 PO |
|---|
| 1146 | PO_210 AT AT_210 RN RN_222 FR FR_223 RA RA+2 RA_226 AC AC+3 AC_227 TH |
|---|
| 1147 | TH+4 TH_232 PA PA_231 U U+3 U+4 U+6 U_235 U_238 NP NP+3 NP+4 NP+6 |
|---|
| 1148 | NP_237 PU PU+3 PU+4 PU+6 PU_239 PU_240 PU_242 AM AM_243 CM CM_244 BK |
|---|
| 1149 | BK_247 CF CF_249 |
|---|
| 1150 | } |
|---|
| 1151 | while {![catch {grid info $np.e[incr row]t}]} { |
|---|
| 1152 | if !{$expgui(UseAtom$row)} continue |
|---|
| 1153 | # ignore blank entries |
|---|
| 1154 | set line {} |
|---|
| 1155 | foreach i {t x y z} { |
|---|
| 1156 | append line [string trim [$np.e${row}$i get]] |
|---|
| 1157 | } |
|---|
| 1158 | if {$line == ""} continue |
|---|
| 1159 | # validate the input |
|---|
| 1160 | if {[set type [string trim [$np.e${row}t get]]] == ""} { |
|---|
| 1161 | append err " line $row: No atom type specified\n" |
|---|
| 1162 | } |
|---|
| 1163 | if {[lsearch $validatmtypes [string toupper $type]] == -1} { |
|---|
| 1164 | append err " line $row: Atom type $type is invalid for GSAS\n" |
|---|
| 1165 | } |
|---|
| 1166 | set name [string trim [$np.e${row}n get]] |
|---|
| 1167 | if {$name == "(default)"} {set name "/"} |
|---|
| 1168 | if {$name == ""} {set name "/"} |
|---|
| 1169 | foreach i {x y z o u} n {x y z Occ Uiso} { |
|---|
| 1170 | if {[set $i [string trim [$np.e${row}$i get]]] == ""} { |
|---|
| 1171 | append err " line $row: No value specified for $n\n" |
|---|
| 1172 | } elseif {[catch {expr [set $i]}]} { |
|---|
| 1173 | append err " line $row: The value for $n is invalid\n" |
|---|
| 1174 | } |
|---|
| 1175 | } |
|---|
| 1176 | lappend atomlist "$type $x $y $z $o $name I $u" |
|---|
| 1177 | } |
|---|
| 1178 | if {$err != ""} { |
|---|
| 1179 | MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top |
|---|
| 1180 | return |
|---|
| 1181 | } |
|---|
| 1182 | if {[llength $atomlist] == 0} { |
|---|
| 1183 | MyMessageBox -icon warning -message "No atoms to load!" -parent $top |
|---|
| 1184 | return |
|---|
| 1185 | } |
|---|
| 1186 | # ok add the atoms! |
|---|
| 1187 | set fp [open exptool.in w] |
|---|
| 1188 | puts $fp "A" |
|---|
| 1189 | puts $fp $phase |
|---|
| 1190 | # number of atoms |
|---|
| 1191 | puts $fp [llength $atomlist] |
|---|
| 1192 | foreach atomline $atomlist { |
|---|
| 1193 | puts $fp $atomline |
|---|
| 1194 | } |
|---|
| 1195 | close $fp |
|---|
| 1196 | # needed in UNIX |
|---|
| 1197 | set env(ATOMDATA) [file join $expgui(gsasdir) data atmdata.dat] |
|---|
| 1198 | set env(gsas) [file nativename $expgui(gsasdir)] |
|---|
| 1199 | # needed in Windows |
|---|
| 1200 | set env(GSAS) [file nativename $expgui(gsasdir)] |
|---|
| 1201 | |
|---|
| 1202 | global tcl_platform |
|---|
| 1203 | # Save the current exp file |
|---|
| 1204 | savearchiveexp |
|---|
| 1205 | # disable the file changed monitor |
|---|
| 1206 | set expgui(expModifiedLast) 0 |
|---|
| 1207 | set expnam [file root [file tail $expgui(expfile)]] |
|---|
| 1208 | catch { |
|---|
| 1209 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 1210 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
|---|
| 1211 | < exptool.in >& exptool.out |
|---|
| 1212 | } else { |
|---|
| 1213 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
|---|
| 1214 | < exptool.in >& exptool.out |
|---|
| 1215 | } |
|---|
| 1216 | } errmsg |
|---|
| 1217 | # load the revised exp file |
|---|
| 1218 | set oldatomlist $expmap(atomlist_$phase) |
|---|
| 1219 | loadexp $expgui(expfile) |
|---|
| 1220 | set fp [open exptool.out r] |
|---|
| 1221 | set out [read $fp] |
|---|
| 1222 | close $fp |
|---|
| 1223 | destroy $top |
|---|
| 1224 | set err 0 |
|---|
| 1225 | if {[llength $oldatomlist] == [llength $expmap(atomlist_$phase))]} { |
|---|
| 1226 | set err 1 |
|---|
| 1227 | } |
|---|
| 1228 | if {$errmsg != ""} { |
|---|
| 1229 | append errmsg "\n" $out |
|---|
| 1230 | set err 1 |
|---|
| 1231 | } else { |
|---|
| 1232 | set errmsg $out |
|---|
| 1233 | } |
|---|
| 1234 | if {$expgui(showexptool) || $err} { |
|---|
| 1235 | set msg "Please review the result from adding the atom(s)" |
|---|
| 1236 | if {$err} {append msg "\nIt appears an error occurred!"} |
|---|
| 1237 | ShowBigMessage $top $msg $errmsg OK "" $err |
|---|
| 1238 | } |
|---|
| 1239 | file delete exptool.in exptool.out |
|---|
| 1240 | } |
|---|
| 1241 | |
|---|
| 1242 | #--------------------------------------------------------------------------- |
|---|
| 1243 | # commands to modify a group of selected atoms |
|---|
| 1244 | #--------------------------------------------------------------------------- |
|---|
| 1245 | |
|---|
| 1246 | # make the dialog to choose an action |
|---|
| 1247 | proc MakeXformAtomsBox {phase} { |
|---|
| 1248 | global expgui expmap |
|---|
| 1249 | set numberList {} |
|---|
| 1250 | set p $expgui(curPhase) |
|---|
| 1251 | foreach AtomIndex $expgui(selectedatomlist) { |
|---|
| 1252 | # get atom number & phase |
|---|
| 1253 | set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex] |
|---|
| 1254 | lappend numberList [lindex $tuple 0] |
|---|
| 1255 | } |
|---|
| 1256 | if {$numberList == ""} return |
|---|
| 1257 | if {[llength $numberList] > 1} { |
|---|
| 1258 | set suffix s |
|---|
| 1259 | set suffixy "ies" |
|---|
| 1260 | } else { |
|---|
| 1261 | set suffix "" |
|---|
| 1262 | set suffixy "y" |
|---|
| 1263 | } |
|---|
| 1264 | set w .global |
|---|
| 1265 | catch {destroy $w} |
|---|
| 1266 | toplevel $w |
|---|
| 1267 | wm title $w "Edit Atomic Parameter -- phase #$phase" |
|---|
| 1268 | bind $w <Key-F1> "MakeWWWHelp expgui2.html xform" |
|---|
| 1269 | # this needs to track by phase |
|---|
| 1270 | grid [label $w.0 \ |
|---|
| 1271 | -text "Modifying atom${suffix} [CompressList $numberList] Phase $phase" \ |
|---|
| 1272 | -bg yellow -anchor center] -row 0 -column 0 -columnspan 10 \ |
|---|
| 1273 | -sticky nsew |
|---|
| 1274 | grid rowconfigure $w 0 -pad 5 |
|---|
| 1275 | grid rowconfigure $w 1 -minsize 2 |
|---|
| 1276 | |
|---|
| 1277 | grid [TitleFrame $w.1 -bd 6 -relief groove -text "Modify coordinates"] \ |
|---|
| 1278 | -row 2 -column 0 -columnspan 10 -sticky news |
|---|
| 1279 | set w1 [$w.1 getframe] |
|---|
| 1280 | set row 0 |
|---|
| 1281 | foreach v {x y z} { |
|---|
| 1282 | incr row |
|---|
| 1283 | set col -1 |
|---|
| 1284 | grid [label $w1.l$v -text "new $v = "] -column [incr col] -row $row |
|---|
| 1285 | foreach o {x y z} { |
|---|
| 1286 | grid [entry $w1.e${v}${o} -width 6] -column [incr col] -row $row |
|---|
| 1287 | $w1.e${v}${o} delete 0 end |
|---|
| 1288 | if {$v == $o} { |
|---|
| 1289 | $w1.e${v}${o} insert end "1.0" |
|---|
| 1290 | } else { |
|---|
| 1291 | $w1.e${v}${o} insert end "0." |
|---|
| 1292 | } |
|---|
| 1293 | grid [label $w1.p${v}${o} -text " $o + "] \ |
|---|
| 1294 | -column [incr col] -row $row |
|---|
| 1295 | } |
|---|
| 1296 | grid [entry $w1.e${v} -width 6] -column [incr col] -row $row |
|---|
| 1297 | $w1.e${v} delete 0 end |
|---|
| 1298 | $w1.e${v} insert end "0." |
|---|
| 1299 | } |
|---|
| 1300 | grid [button $w1.do -text "Transform Coordinates" \ |
|---|
| 1301 | -command "XformAtomsCoord $phase [list $numberList] $w1" \ |
|---|
| 1302 | ] -row [incr row] -column 0 -columnspan 10 |
|---|
| 1303 | |
|---|
| 1304 | grid rowconfigure $w 3 -minsize 5 |
|---|
| 1305 | grid [TitleFrame $w.4 -bd 6 -relief groove -text "Modify occupanc${suffixy}"] \ |
|---|
| 1306 | -row 4 -column 0 -columnspan 10 -sticky news |
|---|
| 1307 | set w2 [$w.4 getframe] |
|---|
| 1308 | grid [label $w2.1 -text "Occupancy: "] -row 1 -column 0 |
|---|
| 1309 | grid [entry $w2.e -width 10] -column 1 -row 1 |
|---|
| 1310 | $w2.e delete 0 end |
|---|
| 1311 | $w2.e insert end 1.0 |
|---|
| 1312 | grid columnconfigure $w2 2 -weight 1 |
|---|
| 1313 | grid [button $w2.do -text "Set Occupanc${suffixy}" \ |
|---|
| 1314 | -command "XformAtomsOcc $phase [list $numberList] $w2" \ |
|---|
| 1315 | ] -row 2 -column 0 -columnspan 10 |
|---|
| 1316 | |
|---|
| 1317 | grid rowconfigure $w 5 -minsize 5 |
|---|
| 1318 | grid [TitleFrame $w.6 -bd 6 -relief groove \ |
|---|
| 1319 | -text "Modify Displacement Parameter$suffix"] \ |
|---|
| 1320 | -row 6 -column 0 -columnspan 10 -sticky news |
|---|
| 1321 | set w2 [$w.6 getframe] |
|---|
| 1322 | grid [label $w2.1 -text "Uiso or Uequiv: "] -row 1 -column 0 |
|---|
| 1323 | grid [entry $w2.e -width 10] -column 1 -row 1 |
|---|
| 1324 | $w2.e delete 0 end |
|---|
| 1325 | $w2.e insert end 0.025 |
|---|
| 1326 | grid columnconfigure $w2 2 -weight 1 |
|---|
| 1327 | grid [button $w2.do -text "Set U" \ |
|---|
| 1328 | -command "XformAtomsU $phase [list $numberList] $w2" \ |
|---|
| 1329 | ] -row 2 -column 0 -columnspan 10 |
|---|
| 1330 | grid [frame $w2.f] -row 3 -column 0 -columnspan 10 |
|---|
| 1331 | grid [button $w2.f.iso -text "Set Isotropic" \ |
|---|
| 1332 | -command "XformAtomsU $phase [list $numberList] iso" \ |
|---|
| 1333 | ] -row 0 -column 0 |
|---|
| 1334 | grid [button $w2.f.aniso -text "Set Anisotropic" \ |
|---|
| 1335 | -command "XformAtomsU $phase [list $numberList] aniso" \ |
|---|
| 1336 | ] -row 0 -column 1 |
|---|
| 1337 | |
|---|
| 1338 | grid rowconfigure $w 5 -minsize 5 |
|---|
| 1339 | grid [TitleFrame $w.8 -bd 6 -relief groove \ |
|---|
| 1340 | -text "Erase Atom$suffix"] \ |
|---|
| 1341 | -row 8 -column 0 -columnspan 10 -sticky news |
|---|
| 1342 | set w2 [$w.8 getframe] |
|---|
| 1343 | grid [button $w2.do -text "Erase Atom${suffix}" \ |
|---|
| 1344 | -command "EraseAtoms $phase [list $numberList] $w" \ |
|---|
| 1345 | ] -row 2 -column 0 -columnspan 10 |
|---|
| 1346 | |
|---|
| 1347 | |
|---|
| 1348 | grid rowconfigure $w 9 -minsize 5 |
|---|
| 1349 | grid [frame $w.b] -row 10 -column 0 -columnspan 10 -sticky ew |
|---|
| 1350 | pack [button $w.b.3 -text Close -command "destroy $w"] -side left \ |
|---|
| 1351 | -padx 5 -pady 5 |
|---|
| 1352 | pack [button $w.b.help -text Help -bg yellow \ |
|---|
| 1353 | -command "MakeWWWHelp expgui2.html xform"] -side right \ |
|---|
| 1354 | -padx 5 -pady 5 |
|---|
| 1355 | bind $w <Return> "destroy $w" |
|---|
| 1356 | |
|---|
| 1357 | # force the window to stay on top |
|---|
| 1358 | putontop $w |
|---|
| 1359 | focus $w.b.3 |
|---|
| 1360 | tkwait window $w |
|---|
| 1361 | afterputontop |
|---|
| 1362 | # if there are selected atoms, reset their display |
|---|
| 1363 | if {[llength $expgui(selectedatomlist)] != 0} editRecord |
|---|
| 1364 | } |
|---|
| 1365 | |
|---|
| 1366 | # transform the coordinates |
|---|
| 1367 | proc XformAtomsCoord {phase numberList w1} { |
|---|
| 1368 | global expgui |
|---|
| 1369 | # get the matrix |
|---|
| 1370 | foreach v {x y z} { |
|---|
| 1371 | foreach o {x y z} { |
|---|
| 1372 | set matrix(${v}${o}) [$w1.e${v}${o} get] |
|---|
| 1373 | } |
|---|
| 1374 | set matrix(${v}) [$w1.e${v} get] |
|---|
| 1375 | } |
|---|
| 1376 | foreach atom $numberList { |
|---|
| 1377 | foreach v {x y z} { |
|---|
| 1378 | set $v [atominfo $phase $atom $v] |
|---|
| 1379 | } |
|---|
| 1380 | foreach v {x y z} { |
|---|
| 1381 | set new$v $matrix(${v}) |
|---|
| 1382 | foreach o {x y z} { |
|---|
| 1383 | set new$v [expr [set new$v] + $matrix(${v}${o})*[set $o]] |
|---|
| 1384 | } |
|---|
| 1385 | atominfo $phase $atom $v set [set new$v] |
|---|
| 1386 | } |
|---|
| 1387 | incr expgui(changed) |
|---|
| 1388 | } |
|---|
| 1389 | DisplayAllAtoms noreset |
|---|
| 1390 | } |
|---|
| 1391 | |
|---|
| 1392 | # set the occupancies to a single value |
|---|
| 1393 | proc XformAtomsOcc {phase numberList w2} { |
|---|
| 1394 | global expgui |
|---|
| 1395 | # get the value |
|---|
| 1396 | set val [$w2.e get] |
|---|
| 1397 | foreach atom $numberList { |
|---|
| 1398 | atominfo $phase $atom frac set $val |
|---|
| 1399 | incr expgui(changed) |
|---|
| 1400 | } |
|---|
| 1401 | DisplayAllAtoms noreset |
|---|
| 1402 | } |
|---|
| 1403 | |
|---|
| 1404 | # transform Uiso or Uij; if anisotropic set Uequiv to Uij |
|---|
| 1405 | proc XformAtomsU {phase numberList w2} { |
|---|
| 1406 | global expgui |
|---|
| 1407 | if {$w2 == "iso"} { |
|---|
| 1408 | foreach atom $numberList { |
|---|
| 1409 | if {[atominfo $phase $atom temptype] != "I"} { |
|---|
| 1410 | atominfo $phase $atom temptype set I |
|---|
| 1411 | incr expgui(changed) |
|---|
| 1412 | } |
|---|
| 1413 | } |
|---|
| 1414 | } elseif {$w2 == "aniso"} { |
|---|
| 1415 | foreach atom $numberList { |
|---|
| 1416 | if {[atominfo $phase $atom temptype] == "I"} { |
|---|
| 1417 | atominfo $phase $atom temptype set A |
|---|
| 1418 | incr expgui(changed) |
|---|
| 1419 | } |
|---|
| 1420 | } |
|---|
| 1421 | } else { |
|---|
| 1422 | # get the value |
|---|
| 1423 | set val [$w2.e get] |
|---|
| 1424 | foreach atom $numberList { |
|---|
| 1425 | if {[atominfo $phase $atom temptype] == "I"} { |
|---|
| 1426 | atominfo $phase $atom Uiso set $val |
|---|
| 1427 | } else { |
|---|
| 1428 | atominfo $phase $atom U11 set $val |
|---|
| 1429 | atominfo $phase $atom U22 set $val |
|---|
| 1430 | atominfo $phase $atom U33 set $val |
|---|
| 1431 | atominfo $phase $atom U12 set 0.0 |
|---|
| 1432 | atominfo $phase $atom U13 set 0.0 |
|---|
| 1433 | atominfo $phase $atom U23 set 0.0 |
|---|
| 1434 | } |
|---|
| 1435 | incr expgui(changed) |
|---|
| 1436 | } |
|---|
| 1437 | } |
|---|
| 1438 | DisplayAllAtoms noreset |
|---|
| 1439 | } |
|---|
| 1440 | |
|---|
| 1441 | # confirm and erase atoms |
|---|
| 1442 | proc EraseAtoms {phase numberList w2} { |
|---|
| 1443 | global expgui |
|---|
| 1444 | if {[llength $numberList] <= 0} return |
|---|
| 1445 | # make a list of atoms |
|---|
| 1446 | foreach atom $numberList { |
|---|
| 1447 | append atomlist "\n\t$atom [atominfo $phase $atom label]" |
|---|
| 1448 | } |
|---|
| 1449 | set msg "OK to remove the following [llength $numberList] atoms from phase $phase:$atomlist" |
|---|
| 1450 | set val [MyMessageBox -parent $w2 -type okcancel -icon warning \ |
|---|
| 1451 | -default cancel -title "Confirm Erase" -message $msg] |
|---|
| 1452 | if {$val == "ok"} { |
|---|
| 1453 | foreach atom $numberList { |
|---|
| 1454 | EraseAtom $atom $phase |
|---|
| 1455 | incr expgui(changed) |
|---|
| 1456 | } |
|---|
| 1457 | mapexp |
|---|
| 1458 | DisplayAllAtoms |
|---|
| 1459 | destroy $w2 |
|---|
| 1460 | } |
|---|
| 1461 | } |
|---|
| 1462 | |
|---|
| 1463 | #----------- more Add Phase routines (import) ------------------------------- |
|---|
| 1464 | proc ImportPhase {format np} { |
|---|
| 1465 | global expgui |
|---|
| 1466 | foreach item $expgui(extensions_$format) { |
|---|
| 1467 | lappend typelist [list $format $item] |
|---|
| 1468 | } |
|---|
| 1469 | lappend typelist [list "All files" *] |
|---|
| 1470 | set file [tk_getOpenFile -parent $np -filetypes $typelist] |
|---|
| 1471 | if {![file exists $file]} return |
|---|
| 1472 | # read in the file |
|---|
| 1473 | set input [$expgui(proc_$format) $file] |
|---|
| 1474 | catch { |
|---|
| 1475 | $np.bf.b1 config -text "Continue" -command "addphase $np; AddAtomsList" |
|---|
| 1476 | bind $np <Return> "addphase $np; AddAtomsList" |
|---|
| 1477 | } |
|---|
| 1478 | catch { |
|---|
| 1479 | $np.t1 delete 0 end |
|---|
| 1480 | $np.t1 insert end "from $file" |
|---|
| 1481 | } |
|---|
| 1482 | $np.t2 delete 0 end |
|---|
| 1483 | $np.t2 insert end [lindex $input 0] |
|---|
| 1484 | foreach i {.e1a .e1b .e1c .e2a .e2b .e2g} val [lindex $input 1] { |
|---|
| 1485 | $np.f$i delete 0 end |
|---|
| 1486 | $np.f$i insert end $val |
|---|
| 1487 | } |
|---|
| 1488 | set expgui(coordList) [lindex $input 2] |
|---|
| 1489 | set msg [lindex $input 3] |
|---|
| 1490 | if {$msg != ""} { |
|---|
| 1491 | catch {destroy $np.msg} |
|---|
| 1492 | grid [label $np.msg -text $msg -fg red -anchor center -bd 4 -relief raised] \ |
|---|
| 1493 | -column 0 -columnspan 99 -row 20 -sticky ew |
|---|
| 1494 | } |
|---|
| 1495 | } |
|---|
| 1496 | |
|---|
| 1497 | proc ImportAtoms {format top phase} { |
|---|
| 1498 | global expgui |
|---|
| 1499 | foreach item $expgui(extensions_$format) { |
|---|
| 1500 | lappend typelist [list $format $item] |
|---|
| 1501 | } |
|---|
| 1502 | lappend typelist [list "All files" *] |
|---|
| 1503 | set file [tk_getOpenFile -parent $top -filetypes $typelist] |
|---|
| 1504 | if {![file exists $file]} return |
|---|
| 1505 | # read in the file |
|---|
| 1506 | set input [$expgui(proc_$format) $file] |
|---|
| 1507 | # add atoms to table |
|---|
| 1508 | foreach item [lindex $input 2] { |
|---|
| 1509 | set row [MakeAddAtomsRow $top] |
|---|
| 1510 | set np $top.canvas.fr |
|---|
| 1511 | foreach val $item w {n x y z t o u} { |
|---|
| 1512 | if {$val != ""} { |
|---|
| 1513 | $np.e${row}$w delete 0 end |
|---|
| 1514 | $np.e${row}$w insert end $val |
|---|
| 1515 | } |
|---|
| 1516 | } |
|---|
| 1517 | } |
|---|
| 1518 | # sort the atoms by number, so that empty entries are at the bottom |
|---|
| 1519 | sortAddAtoms $phase $top number |
|---|
| 1520 | } |
|---|
| 1521 | |
|---|
| 1522 | proc AddAtomsList {} { |
|---|
| 1523 | global expgui expmap |
|---|
| 1524 | # skip if we aborted out of addphase |
|---|
| 1525 | if {$expgui(oldphaselist) == -1} return |
|---|
| 1526 | # find the new phase |
|---|
| 1527 | set phase {} |
|---|
| 1528 | foreach p $expmap(phaselist) { |
|---|
| 1529 | if {[lsearch $expgui(oldphaselist) $p] == -1} { |
|---|
| 1530 | set phase $p |
|---|
| 1531 | break |
|---|
| 1532 | } |
|---|
| 1533 | } |
|---|
| 1534 | if {$phase == ""} return |
|---|
| 1535 | MakeAddAtomsBox $phase $expgui(coordList) |
|---|
| 1536 | } |
|---|
| 1537 | |
|---|
| 1538 | # get the input formats by sourcing files named import_*.tcl |
|---|
| 1539 | proc GetImportFormats {} { |
|---|
| 1540 | global expgui tcl_platform |
|---|
| 1541 | # only needs to be done once |
|---|
| 1542 | if [catch {set expgui(importFormatList)}] { |
|---|
| 1543 | set filelist [glob -nocomplain [file join $expgui(scriptdir) import_*.tcl]] |
|---|
| 1544 | foreach file $filelist { |
|---|
| 1545 | source $file |
|---|
| 1546 | lappend expgui(importFormatList) $description |
|---|
| 1547 | if {$tcl_platform(platform) == "unix"} { |
|---|
| 1548 | set extensions "[string tolower $extensions] [string toupper $extensions]" |
|---|
| 1549 | } |
|---|
| 1550 | set expgui(extensions_$description) $extensions |
|---|
| 1551 | set expgui(proc_$description) $procname |
|---|
| 1552 | } |
|---|
| 1553 | } |
|---|
| 1554 | } |
|---|
| 1555 | |
|---|
| 1556 | proc MakeReplacePhaseBox {} { |
|---|
| 1557 | global expmap expgui tcl_platform |
|---|
| 1558 | |
|---|
| 1559 | set expgui(coordList) {} |
|---|
| 1560 | # ignore the command if no phase is selected |
|---|
| 1561 | foreach p {1 2 3 4 5 6 7 8 9} { |
|---|
| 1562 | if {[lsearch $expmap(phaselist) $expgui(curPhase)] == -1} { |
|---|
| 1563 | return |
|---|
| 1564 | } |
|---|
| 1565 | } |
|---|
| 1566 | |
|---|
| 1567 | set top .newphase |
|---|
| 1568 | catch {destroy $top} |
|---|
| 1569 | toplevel $top |
|---|
| 1570 | bind $top <Key-F1> "MakeWWWHelp expgui2.html replacephase" |
|---|
| 1571 | |
|---|
| 1572 | grid [label $top.l1 -text "Replacing phase #$expgui(curPhase)" \ |
|---|
| 1573 | -bg yellow -anchor center] -column 0 -columnspan 8 -row 0 -sticky ew |
|---|
| 1574 | grid [label $top.l3a -text "Current Space Group: "] \ |
|---|
| 1575 | -column 0 -row 2 -columnspan 2 -sticky e |
|---|
| 1576 | grid [label $top.l3b -text [phaseinfo $expgui(curPhase) spacegroup]\ |
|---|
| 1577 | -bd 4 -relief groove] \ |
|---|
| 1578 | -column 2 -row 2 -sticky ew |
|---|
| 1579 | grid [label $top.l4 -text "New Space Group: "] \ |
|---|
| 1580 | -column 0 -row 3 -columnspan 2 -sticky e |
|---|
| 1581 | grid [entry $top.t2 -width 12] -column 2 -row 3 -sticky w |
|---|
| 1582 | grid [radiobutton $top.r1 -text "Reenter current atoms"\ |
|---|
| 1583 | -variable expgui(DeleteAllAtoms) -value 0] \ |
|---|
| 1584 | -column 1 -row 4 -columnspan 8 -sticky w |
|---|
| 1585 | grid [radiobutton $top.r2 -text "Delete current atoms" \ |
|---|
| 1586 | -variable expgui(DeleteAllAtoms) -value 1] \ |
|---|
| 1587 | -column 1 -row 5 -columnspan 8 -sticky w |
|---|
| 1588 | |
|---|
| 1589 | grid [frame $top.f -bd 4 -relief groove] \ |
|---|
| 1590 | -column 3 -row 2 -columnspan 3 -rowspan 4 |
|---|
| 1591 | set col -1 |
|---|
| 1592 | foreach i {a b c} { |
|---|
| 1593 | grid [label $top.f.l1$i -text " $i "] -column [incr col] -row 1 |
|---|
| 1594 | grid [entry $top.f.e1$i -width 12] -column [incr col] -row 1 |
|---|
| 1595 | $top.f.e1$i delete 0 end |
|---|
| 1596 | $top.f.e1$i insert 0 [phaseinfo $expgui(curPhase) $i] |
|---|
| 1597 | } |
|---|
| 1598 | set col -1 |
|---|
| 1599 | foreach i {a b g} var {alpha beta gamma} { |
|---|
| 1600 | grid [label $top.f.l2$i -text $i] -column [incr col] -row 2 |
|---|
| 1601 | set font [$top.f.l2$i cget -font] |
|---|
| 1602 | $top.f.l2$i config -font "Symbol [lrange $font 1 end]" |
|---|
| 1603 | grid [entry $top.f.e2$i -width 12] -column [incr col] -row 2 |
|---|
| 1604 | $top.f.e2$i delete 0 end |
|---|
| 1605 | $top.f.e2$i insert 0 [phaseinfo $expgui(curPhase) $var] |
|---|
| 1606 | } |
|---|
| 1607 | |
|---|
| 1608 | grid [button $top.b1 -text Continue \ |
|---|
| 1609 | -command "replacephase1 $top $expgui(curPhase)"] \ |
|---|
| 1610 | -column 0 -row 6 -sticky w |
|---|
| 1611 | bind $top <Return> "replacephase1 $top $expgui(curPhase)" |
|---|
| 1612 | grid [button $top.b2 -text Cancel \ |
|---|
| 1613 | -command "destroy $top"] -column 1 -row 6 -sticky w |
|---|
| 1614 | grid [button $top.help -text Help -bg yellow \ |
|---|
| 1615 | -command "MakeWWWHelp expgui2.html replacephase"] \ |
|---|
| 1616 | -column 2 -row 6 |
|---|
| 1617 | |
|---|
| 1618 | # get the input formats if not already defined |
|---|
| 1619 | GetImportFormats |
|---|
| 1620 | if {[llength $expgui(importFormatList)] > 0} { |
|---|
| 1621 | grid [frame $top.fr -bd 4 -relief groove] \ |
|---|
| 1622 | -column 2 -row 6 -columnspan 8 -sticky e |
|---|
| 1623 | grid [button $top.fr.b3 -text "Import phase from: " \ |
|---|
| 1624 | -command "ImportPhase \$expgui(importFormat) $top"] \ |
|---|
| 1625 | -column 0 -row 0 -sticky e |
|---|
| 1626 | eval tk_optionMenu $top.fr.b4 expgui(importFormat) \ |
|---|
| 1627 | $expgui(importFormatList) |
|---|
| 1628 | grid $top.fr.b4 -column 1 -row 0 -sticky w |
|---|
| 1629 | grid rowconfig $top.fr 0 -pad 10 |
|---|
| 1630 | grid columnconfig $top.fr 0 -pad 10 |
|---|
| 1631 | grid columnconfig $top.fr 1 -pad 10 |
|---|
| 1632 | # grid columnconfig $top 4 -weight 1 |
|---|
| 1633 | grid columnconfig $top 2 -weight 1 |
|---|
| 1634 | } |
|---|
| 1635 | |
|---|
| 1636 | wm title $top "Replace phase $expgui(curPhase)" |
|---|
| 1637 | |
|---|
| 1638 | # set grab, etc. |
|---|
| 1639 | putontop $top |
|---|
| 1640 | |
|---|
| 1641 | tkwait window $top |
|---|
| 1642 | |
|---|
| 1643 | # fix grab... |
|---|
| 1644 | afterputontop |
|---|
| 1645 | } |
|---|
| 1646 | |
|---|
| 1647 | proc replacephase1 {top phase} { |
|---|
| 1648 | # validate cell & space group & save to pass |
|---|
| 1649 | global expgui expmap |
|---|
| 1650 | set expgui(SetAddAtomsScroll) 0 |
|---|
| 1651 | # validate the input |
|---|
| 1652 | set err {} |
|---|
| 1653 | set spg [$top.t2 get] |
|---|
| 1654 | if {[string trim $spg] == ""} { |
|---|
| 1655 | append err " Space group cannot be blank\n" |
|---|
| 1656 | } |
|---|
| 1657 | set cell {} |
|---|
| 1658 | foreach i {a b c a b g} lbl {a b c alpha beta gamma} n {1 1 1 2 2 2} { |
|---|
| 1659 | set $lbl [$top.f.e${n}$i get] |
|---|
| 1660 | if {[string trim [set $lbl]] == ""} { |
|---|
| 1661 | append err " $lbl cannot be blank\n" |
|---|
| 1662 | } elseif {[catch {expr [set $lbl]}]} { |
|---|
| 1663 | append err " [set $lbl] is not valid for $lbl\n" |
|---|
| 1664 | } |
|---|
| 1665 | lappend cell [set $lbl] |
|---|
| 1666 | } |
|---|
| 1667 | |
|---|
| 1668 | if {$err != ""} { |
|---|
| 1669 | MyMessageBox -parent $top -title "Replace Phase Error" -icon warning \ |
|---|
| 1670 | -message "The following error(s) were found in your input:\n$err" |
|---|
| 1671 | return |
|---|
| 1672 | } |
|---|
| 1673 | |
|---|
| 1674 | # check the space group |
|---|
| 1675 | set fp [open spg.in w] |
|---|
| 1676 | puts $fp "N" |
|---|
| 1677 | puts $fp "N" |
|---|
| 1678 | puts $fp $spg |
|---|
| 1679 | puts $fp "Q" |
|---|
| 1680 | close $fp |
|---|
| 1681 | global tcl_platform |
|---|
| 1682 | catch { |
|---|
| 1683 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 1684 | exec [file join $expgui(gsasexe) spcgroup.exe] < spg.in >& spg.out |
|---|
| 1685 | } else { |
|---|
| 1686 | exec [file join $expgui(gsasexe) spcgroup] < spg.in >& spg.out |
|---|
| 1687 | } |
|---|
| 1688 | } |
|---|
| 1689 | set fp [open spg.out r] |
|---|
| 1690 | set out [read $fp] |
|---|
| 1691 | close $fp |
|---|
| 1692 | # attempt to parse out the output (fix up if parse did not work) |
|---|
| 1693 | if {[regexp "space group symbol.*>(.*)Enter a new space group symbol" \ |
|---|
| 1694 | $out a b ] != 1} {set b $out} |
|---|
| 1695 | if {[string first Error $b] != -1} { |
|---|
| 1696 | # got an error, show it |
|---|
| 1697 | ShowBigMessage \ |
|---|
| 1698 | $top.error \ |
|---|
| 1699 | "Error processing space group\nReview error message below" \ |
|---|
| 1700 | $b OK "" 1 |
|---|
| 1701 | return |
|---|
| 1702 | } else { |
|---|
| 1703 | # show the result and confirm |
|---|
| 1704 | set opt [ShowBigMessage \ |
|---|
| 1705 | $top.check \ |
|---|
| 1706 | "Check the symmetry operators in the output below" \ |
|---|
| 1707 | $b \ |
|---|
| 1708 | {Continue Redo} ] |
|---|
| 1709 | if {$opt > 1} return |
|---|
| 1710 | } |
|---|
| 1711 | file delete spg.in spg.out |
|---|
| 1712 | # draw coordinates box |
|---|
| 1713 | eval destroy [winfo children $top] |
|---|
| 1714 | grid [label $top.l1 -relief groove -bd 4 -anchor center\ |
|---|
| 1715 | -text "Atom list for phase #$phase"] \ |
|---|
| 1716 | -column 0 -row 0 \ |
|---|
| 1717 | -sticky we -columnspan 10 |
|---|
| 1718 | grid [canvas $top.canvas \ |
|---|
| 1719 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
|---|
| 1720 | -yscrollcommand "$top.scroll set"] \ |
|---|
| 1721 | -column 0 -row 2 -columnspan 4 -sticky nsew |
|---|
| 1722 | grid columnconfigure $top 3 -weight 1 |
|---|
| 1723 | grid rowconfigure $top 2 -weight 1 |
|---|
| 1724 | grid rowconfigure $top 1 -pad 5 |
|---|
| 1725 | scrollbar $top.scroll \ |
|---|
| 1726 | -command "$top.canvas yview" |
|---|
| 1727 | frame $top.canvas.fr |
|---|
| 1728 | $top.canvas create window 0 0 -anchor nw -window $top.canvas.fr |
|---|
| 1729 | |
|---|
| 1730 | set np $top.canvas.fr |
|---|
| 1731 | set row 0 |
|---|
| 1732 | set col 0 |
|---|
| 1733 | grid [label $np.l_${row}0 -text " # "] -column $col -row $row |
|---|
| 1734 | foreach i {Atom\ntype Name x y z Occ Uiso} \ |
|---|
| 1735 | var {type name x y z occ uiso} { |
|---|
| 1736 | grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \ |
|---|
| 1737 | -command "sortAddAtoms $phase $top $var"] \ |
|---|
| 1738 | -column [incr col] -row $row -sticky nsew |
|---|
| 1739 | } |
|---|
| 1740 | grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row |
|---|
| 1741 | |
|---|
| 1742 | # add the old atoms, if appropriate |
|---|
| 1743 | if {!$expgui(DeleteAllAtoms)} { |
|---|
| 1744 | # loop over all atoms |
|---|
| 1745 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 1746 | set row [MakeAddAtomsRow $top] |
|---|
| 1747 | # add all atoms in the current phase to the list |
|---|
| 1748 | foreach w {n x y z t o} var {label x y z type frac} { |
|---|
| 1749 | $np.e${row}$w delete 0 end |
|---|
| 1750 | $np.e${row}$w insert end [atominfo $phase $atom $var] |
|---|
| 1751 | } |
|---|
| 1752 | $np.e${row}u delete 0 end |
|---|
| 1753 | if {[atominfo $phase $atom temptype] == "I"} { |
|---|
| 1754 | $np.e${row}u insert end [atominfo $phase $atom Uiso] |
|---|
| 1755 | } else { |
|---|
| 1756 | $np.e${row}u insert end [expr ( \ |
|---|
| 1757 | [atominfo $phase $atom U11] + \ |
|---|
| 1758 | [atominfo $phase $atom U22] + \ |
|---|
| 1759 | [atominfo $phase $atom U33]) / 3.] |
|---|
| 1760 | } |
|---|
| 1761 | } |
|---|
| 1762 | } |
|---|
| 1763 | |
|---|
| 1764 | # add coordinates that have been read in, if any |
|---|
| 1765 | foreach item $expgui(coordList) { |
|---|
| 1766 | set row [MakeAddAtomsRow $top] |
|---|
| 1767 | foreach val $item w {n x y z t o u} { |
|---|
| 1768 | if {$val != ""} { |
|---|
| 1769 | $np.e${row}$w delete 0 end |
|---|
| 1770 | $np.e${row}$w insert end $val |
|---|
| 1771 | } |
|---|
| 1772 | } |
|---|
| 1773 | } |
|---|
| 1774 | # a blank spot in the table |
|---|
| 1775 | MakeAddAtomsRow $top |
|---|
| 1776 | |
|---|
| 1777 | bind $top <Configure> "SetAddAtomsScroll $top" |
|---|
| 1778 | grid rowconfigure $top 3 -min 10 |
|---|
| 1779 | grid [button $top.b1 -text "Continue"\ |
|---|
| 1780 | -command "replacephase2 $phase $top [list $spg] [list $cell]"] \ |
|---|
| 1781 | -column 0 -row 5 -sticky w |
|---|
| 1782 | bind $top <Return> "replacephase2 $phase $top [list $spg] [list $cell]" |
|---|
| 1783 | grid [button $top.b2 -text Cancel \ |
|---|
| 1784 | -command "destroy $top"] -column 1 -row 5 -sticky w |
|---|
| 1785 | if {[llength $expgui(importFormatList)] > 0} { |
|---|
| 1786 | grid [frame $top.fr -bd 4 -relief groove] \ |
|---|
| 1787 | -column 3 -row 5 -columnspan 2 -sticky e |
|---|
| 1788 | grid [button $top.fr.b3 -text "Import atoms from: " \ |
|---|
| 1789 | -command "ImportAtoms \$expgui(importFormat) $top $phase"] \ |
|---|
| 1790 | -column 0 -row 0 -sticky e |
|---|
| 1791 | eval tk_optionMenu $top.fr.b4 expgui(importFormat) \ |
|---|
| 1792 | $expgui(importFormatList) |
|---|
| 1793 | grid $top.fr.b4 -column 1 -row 0 -sticky w |
|---|
| 1794 | grid rowconfig $top.fr 0 -pad 10 |
|---|
| 1795 | grid columnconfig $top.fr 0 -pad 10 |
|---|
| 1796 | grid columnconfig $top.fr 1 -pad 10 |
|---|
| 1797 | } |
|---|
| 1798 | |
|---|
| 1799 | grid [button $top.b3 -text "More atom boxes" \ |
|---|
| 1800 | -command "MakeAddAtomsRow $top"] -column 3 \ |
|---|
| 1801 | -columnspan 2 -row 4 -sticky e |
|---|
| 1802 | |
|---|
| 1803 | wm title $top "Replacing phase: Enter atoms" |
|---|
| 1804 | SetAddAtomsScroll $top |
|---|
| 1805 | |
|---|
| 1806 | # fix grab for old window |
|---|
| 1807 | afterputontop |
|---|
| 1808 | # set grab, etc. |
|---|
| 1809 | putontop $top |
|---|
| 1810 | } |
|---|
| 1811 | |
|---|
| 1812 | proc replacephase2 {phase top spg cell} { |
|---|
| 1813 | global expgui expmap env |
|---|
| 1814 | # validate coordinates |
|---|
| 1815 | set np $top.canvas.fr |
|---|
| 1816 | set row 0 |
|---|
| 1817 | # loop over the defined rows |
|---|
| 1818 | set err {} |
|---|
| 1819 | set atomlist {} |
|---|
| 1820 | set validatmtypes { |
|---|
| 1821 | H H-1 H_1 H_2 H_3 HE HE_3 HE_4 LI LI+1 LI_6 LI_7 BE BE+2 B B_10 |
|---|
| 1822 | B_11 C CV C_12 C_13 N N_14 N_15 O O-1 O_16 O_17 O_18 F F-1 F_19 NE |
|---|
| 1823 | NE_20 NE_21 NE_22 NA NA+1 NA_23 MG MG+2 MG_24 MG_25 MG_26 AL AL+3 |
|---|
| 1824 | AL_27 SI SI+4 SIV SI_28 SI_29 SI_30 P P_31 S S_32 S_33 S_34 CL CL-1 |
|---|
| 1825 | CL_35 CL_37 AR AR_36 AR_40 K K+1 K_39 K_41 CA CA+2 CA_40 CA_44 SC SC+3 |
|---|
| 1826 | SC_45 TI TI+2 TI+3 TI+4 TI_46 TI_47 TI_48 TI_49 TI_50 V V+2 V+3 V+5 |
|---|
| 1827 | V_51 CR CR+2 CR+3 CR_50 CR_52 CR_53 CR_54 MN MN+2 MN+3 MN+4 MN_55 FE |
|---|
| 1828 | FE+2 FE+3 FE_54 FE_56 FE_57 FE_58 CO CO+2 CO+3 CO_59 NI NI+2 NI+3 |
|---|
| 1829 | NI_58 NI_60 NI_61 NI_62 NI_64 CU CU+1 CU+2 CU_63 CU_65 ZN ZN+2 ZN_64 |
|---|
| 1830 | ZN_66 ZN_67 ZN_68 GA GA+3 GE GE+4 AS AS_75 SE BR BR-1 BR_79 BR_81 KR |
|---|
| 1831 | RB RB+1 SR SR+2 Y Y+3 Y_89 ZR ZR+4 NB NB+3 NB+5 NB_93 MO MO+3 MO+5 |
|---|
| 1832 | MO+6 TC TC_98 RU RU+3 RU+4 RH RH+3 RH+4 RH_103 PD PD+2 PD+4 AG AG+1 |
|---|
| 1833 | AG+2 CD CD+2 CD_112 CD_113 CD_114 CD_116 IN IN+3 IN_113 IN_115 SN SN+2 |
|---|
| 1834 | SN+4 SB SB+3 SB+5 TE I I-1 I_127 XE CS CS+1 CS_133 BA BA+2 LA LA+3 CE |
|---|
| 1835 | CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 PM_147 SM SM+3 SM_152 |
|---|
| 1836 | SM_154 EU EU+2 EU+3 EU_153 GD GD+3 GD_160 TB TB+3 TB_159 DY DY+3 HO |
|---|
| 1837 | HO+3 HO_165 ER ER+3 TM TM+3 TM_169 YB YB+2 YB+3 LU LU+3 HF HF+4 TA |
|---|
| 1838 | TA+5 TA_181 W W+6 RE OS OS+4 IR IR+3 IR+4 PT PT+2 PT+4 AU AU+1 AU+3 |
|---|
| 1839 | AU_197 HG HG+1 HG+2 TL TL+1 TL+3 PB PB+2 PB+4 BI BI+3 BI+5 BI_209 PO |
|---|
| 1840 | PO_210 AT AT_210 RN RN_222 FR FR_223 RA RA+2 RA_226 AC AC+3 AC_227 TH |
|---|
| 1841 | TH+4 TH_232 PA PA_231 U U+3 U+4 U+6 U_235 U_238 NP NP+3 NP+4 NP+6 |
|---|
| 1842 | NP_237 PU PU+3 PU+4 PU+6 PU_239 PU_240 PU_242 AM AM_243 CM CM_244 BK |
|---|
| 1843 | BK_247 CF CF_249 |
|---|
| 1844 | } |
|---|
| 1845 | while {![catch {grid info $np.e[incr row]t}]} { |
|---|
| 1846 | if !{$expgui(UseAtom$row)} continue |
|---|
| 1847 | # ignore blank entries |
|---|
| 1848 | set line {} |
|---|
| 1849 | foreach i {t x y z} { |
|---|
| 1850 | append line [string trim [$np.e${row}$i get]] |
|---|
| 1851 | } |
|---|
| 1852 | if {$line == ""} continue |
|---|
| 1853 | # validate the input |
|---|
| 1854 | if {[set type [string trim [$np.e${row}t get]]] == ""} { |
|---|
| 1855 | append err " line $row: No atom type specified\n" |
|---|
| 1856 | } |
|---|
| 1857 | if {[lsearch $validatmtypes [string toupper $type]] == -1} { |
|---|
| 1858 | append err " line $row: Atom type $type is invalid for GSAS\n" |
|---|
| 1859 | } |
|---|
| 1860 | set name [string trim [$np.e${row}n get]] |
|---|
| 1861 | if {$name == "(default)"} {set name "/"} |
|---|
| 1862 | if {$name == ""} {set name "/"} |
|---|
| 1863 | foreach i {x y z o u} n {x y z Occ Uiso} { |
|---|
| 1864 | if {[set $i [string trim [$np.e${row}$i get]]] == ""} { |
|---|
| 1865 | append err " line $row: No value specified for $n\n" |
|---|
| 1866 | } elseif {[catch {expr [set $i]}]} { |
|---|
| 1867 | append err " line $row: The value for $n is invalid\n" |
|---|
| 1868 | } |
|---|
| 1869 | } |
|---|
| 1870 | lappend atomlist "$type $x $y $z $o $name I $u" |
|---|
| 1871 | } |
|---|
| 1872 | if {$err != ""} { |
|---|
| 1873 | MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top |
|---|
| 1874 | return |
|---|
| 1875 | } |
|---|
| 1876 | if {[llength $atomlist] == 0} { |
|---|
| 1877 | MyMessageBox -icon warning -message "No atoms to load!" -parent $top |
|---|
| 1878 | return |
|---|
| 1879 | } |
|---|
| 1880 | |
|---|
| 1881 | pleasewait "updating phase" |
|---|
| 1882 | # replace spacegroup and cell |
|---|
| 1883 | phaseinfo $phase spacegroup set $spg |
|---|
| 1884 | foreach val $cell var {a b c alpha beta gamma} { |
|---|
| 1885 | phaseinfo $phase $var set $val |
|---|
| 1886 | } |
|---|
| 1887 | # delete all atoms |
|---|
| 1888 | foreach i $expmap(atomlist_$phase) { |
|---|
| 1889 | EraseAtom $i $phase |
|---|
| 1890 | } |
|---|
| 1891 | incr expgui(changed) 8 |
|---|
| 1892 | # write new atoms from table as input to exptool |
|---|
| 1893 | set fp [open exptool.in w] |
|---|
| 1894 | puts $fp "A" |
|---|
| 1895 | puts $fp $phase |
|---|
| 1896 | # number of atoms |
|---|
| 1897 | puts $fp [llength $atomlist] |
|---|
| 1898 | foreach atomline $atomlist { |
|---|
| 1899 | puts $fp $atomline |
|---|
| 1900 | } |
|---|
| 1901 | close $fp |
|---|
| 1902 | # needed in UNIX |
|---|
| 1903 | set env(ATOMDATA) [file join $expgui(gsasdir) data atmdata.dat] |
|---|
| 1904 | set env(gsas) [file nativename $expgui(gsasdir)] |
|---|
| 1905 | # needed in Windows |
|---|
| 1906 | set env(GSAS) [file nativename $expgui(gsasdir)] |
|---|
| 1907 | |
|---|
| 1908 | global tcl_platform |
|---|
| 1909 | # Save the current exp file |
|---|
| 1910 | savearchiveexp |
|---|
| 1911 | # disable the file changed monitor |
|---|
| 1912 | set expgui(expModifiedLast) 0 |
|---|
| 1913 | set expnam [file root [file tail $expgui(expfile)]] |
|---|
| 1914 | catch { |
|---|
| 1915 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 1916 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
|---|
| 1917 | < exptool.in >& exptool.out |
|---|
| 1918 | } else { |
|---|
| 1919 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
|---|
| 1920 | < exptool.in >& exptool.out |
|---|
| 1921 | } |
|---|
| 1922 | } errmsg |
|---|
| 1923 | # load the revised exp file |
|---|
| 1924 | set oldatomlist $expmap(atomlist_$phase) |
|---|
| 1925 | loadexp $expgui(expfile) |
|---|
| 1926 | set fp [open exptool.out r] |
|---|
| 1927 | set out [read $fp] |
|---|
| 1928 | close $fp |
|---|
| 1929 | set err 0 |
|---|
| 1930 | if {[llength $oldatomlist] == [llength $expmap(atomlist_$phase))]} { |
|---|
| 1931 | set err 1 |
|---|
| 1932 | } |
|---|
| 1933 | if {$errmsg != ""} { |
|---|
| 1934 | append errmsg "\n" $out |
|---|
| 1935 | set err 1 |
|---|
| 1936 | } else { |
|---|
| 1937 | set errmsg $out |
|---|
| 1938 | } |
|---|
| 1939 | donewait |
|---|
| 1940 | if {$expgui(showexptool) || $err} { |
|---|
| 1941 | set msg "Please review the result from adding the atom(s)" |
|---|
| 1942 | if {$err} {append msg "\nIt appears an error occurred!"} |
|---|
| 1943 | ShowBigMessage $top $msg $errmsg OK "" $err |
|---|
| 1944 | } |
|---|
| 1945 | file delete exptool.in exptool.out |
|---|
| 1946 | destroy $top |
|---|
| 1947 | } |
|---|
| 1948 | |
|---|
| 1949 | proc sortAddAtoms {phase top sortvar} { |
|---|
| 1950 | global expgui |
|---|
| 1951 | set np $top.canvas.fr |
|---|
| 1952 | set validlist {} |
|---|
| 1953 | set invalidlist {} |
|---|
| 1954 | set row 0 |
|---|
| 1955 | while {![catch {grid info $np.e[incr row]t}]} { |
|---|
| 1956 | set valid 1 |
|---|
| 1957 | set line $row |
|---|
| 1958 | if !{$expgui(UseAtom$row)} {set valid 0} |
|---|
| 1959 | lappend line $expgui(UseAtom$row) |
|---|
| 1960 | if {[set type [string trim [$np.e${row}t get]]] == ""} {set valid 0} |
|---|
| 1961 | lappend line [string trim [$np.e${row}t get]] |
|---|
| 1962 | lappend line [string trim [$np.e${row}n get]] |
|---|
| 1963 | foreach i {x y z o u} { |
|---|
| 1964 | set tmp [string trim [$np.e${row}$i get]] |
|---|
| 1965 | lappend line $tmp |
|---|
| 1966 | if {$tmp == "" || [catch {expr $tmp}]} {set valid 0} |
|---|
| 1967 | } |
|---|
| 1968 | if {$valid} { |
|---|
| 1969 | lappend validlist $line |
|---|
| 1970 | } else { |
|---|
| 1971 | lappend invalidlist $line |
|---|
| 1972 | } |
|---|
| 1973 | } |
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| 1974 | switch $sortvar { |
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| 1975 | type {set sortlist [lsort -index 2 -dictionary $validlist]} |
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| 1976 | name {set sortlist [lsort -index 3 -dictionary $validlist]} |
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| 1977 | x {set sortlist [lsort -index 4 -real $validlist]} |
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| 1978 | y {set sortlist [lsort -index 5 -real $validlist]} |
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| 1979 | z {set sortlist [lsort -index 6 -real $validlist]} |
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| 1980 | occ {set sortlist [lsort -index 7 -real $validlist]} |
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| 1981 | uiso {set sortlist [lsort -index 8 -real $validlist]} |
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| 1982 | default {set sortlist $validlist} |
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| 1983 | } |
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| 1984 | |
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| 1985 | if {[llength $invalidlist] > 0} {append sortlist " $invalidlist"} |
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| 1986 | set row 0 |
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| 1987 | foreach line $sortlist { |
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| 1988 | incr row |
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| 1989 | set expgui(UseAtom$row) [lindex $line 1] |
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| 1990 | foreach item [lrange $line 2 end] \ |
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| 1991 | var {t n x y z o u} { |
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| 1992 | $np.e${row}$var delete 0 end |
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| 1993 | $np.e${row}$var insert end $item |
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| 1994 | } |
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| 1995 | } |
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| 1996 | } |
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| 1997 | # default |
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| 1998 | set newhist(insttype) {} |
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| 1999 | set newhist(dummy) 0 |
|---|
