| 1 | # $Id: addcmds.tcl 268 2009-12-04 23:03:13Z toby $ |
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| 2 | |
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| 3 | proc MakeAddPhaseBox {} { |
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| 4 | global expmap expgui tcl_platform |
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| 5 | |
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| 6 | set expgui(coordList) {} |
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| 7 | set nextphase "" |
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| 8 | foreach p {1 2 3 4 5 6 7 8 9} { |
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| 9 | if {[lsearch $expmap(phaselist) $p] == -1} { |
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| 10 | set nextphase $p |
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| 11 | break |
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| 12 | } |
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| 13 | } |
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| 14 | |
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| 15 | # no more room |
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| 16 | if {$nextphase == ""} { |
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| 17 | tk_dialog .phaseerr "Add Phase Error" \ |
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| 18 | "There are already 9 phases. You cannot add more." \ |
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| 19 | error 0 "OK" |
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| 20 | return |
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| 21 | } |
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| 22 | |
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| 23 | set np .newphase |
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| 24 | catch {destroy $np} |
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| 25 | toplevel $np |
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| 26 | |
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| 27 | grid [label $np.l1 -text "Adding phase #$nextphase"] \ |
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| 28 | -column 0 -row 0 -sticky w |
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| 29 | grid [label $np.l2 -text "Phase title:"] -column 0 -row 1 |
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| 30 | grid [entry $np.t1 -width 68] -column 1 -row 1 -columnspan 8 |
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| 31 | grid [label $np.l3 -text "Space Group:"] -column 0 -row 2 |
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| 32 | grid [entry $np.t2 -width 12] -column 1 -row 2 |
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| 33 | grid [frame $np.f -bd 4 -relief groove] -column 3 -row 2 -columnspan 8 |
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| 34 | set col -1 |
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| 35 | foreach i {a b c} { |
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| 36 | grid [label $np.f.l1$i -text " $i "] -column [incr col] -row 1 |
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| 37 | grid [entry $np.f.e1$i -width 12] -column [incr col] -row 1 |
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| 38 | } |
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| 39 | set col -1 |
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| 40 | foreach i {a b g} { |
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| 41 | grid [label $np.f.l2$i -text $i -font symbol] -column [incr col] -row 2 |
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| 42 | grid [entry $np.f.e2$i -width 12] -column [incr col] -row 2 |
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| 43 | $np.f.e2$i insert 0 90. |
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| 44 | } |
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| 45 | |
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| 46 | grid [frame $np.bf] -row 3 -column 0 -columnspan 10 -sticky ew |
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| 47 | grid [button $np.bf.b1 -text Add \ |
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| 48 | -command "addphase $np"] -column 2 -row 3 |
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| 49 | bind $np <Return> "addphase $np" |
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| 50 | grid [button $np.bf.b2 -text Cancel \ |
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| 51 | -command "destroy $np"] -column 3 -row 3 |
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| 52 | grid columnconfig $np.bf 4 -weight 1 |
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| 53 | |
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| 54 | # get the input formats if not already defined |
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| 55 | GetImportFormats |
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| 56 | if {[llength $expgui(importFormatList)] > 0} { |
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| 57 | grid [frame $np.bf.fr -bd 4 -relief groove] -column 5 -row 3 |
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| 58 | grid [button $np.bf.fr.b3 -text "Import phase from: " \ |
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| 59 | -command "ImportPhase \$expgui(importFormat) $np"] \ |
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| 60 | -column 0 -row 0 -sticky e |
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| 61 | eval tk_optionMenu $np.bf.fr.b4 expgui(importFormat) \ |
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| 62 | $expgui(importFormatList) |
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| 63 | grid $np.bf.fr.b4 -column 1 -row 0 -sticky w |
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| 64 | grid rowconfig $np.bf.fr 0 -pad 10 |
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| 65 | grid columnconfig $np.bf.fr 0 -pad 10 |
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| 66 | grid columnconfig $np.bf.fr 1 -pad 10 |
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| 67 | } |
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| 68 | wm title $np "add new phase" |
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| 69 | |
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| 70 | # grab focus, etc. |
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| 71 | putontop $np |
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| 72 | |
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| 73 | tkwait window $np |
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| 74 | |
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| 75 | # fix focus... |
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| 76 | afterputontop |
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| 77 | } |
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| 78 | |
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| 79 | proc addphase {np} { |
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| 80 | global expgui expmap |
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| 81 | # validate the input |
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| 82 | set err {} |
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| 83 | set title [$np.t1 get] |
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| 84 | if {[string trim $title] == ""} { |
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| 85 | append err " Title cannot be blank\n" |
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| 86 | } |
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| 87 | set spg [$np.t2 get] |
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| 88 | if {[string trim $spg] == ""} { |
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| 89 | append err " Space group cannot be blank\n" |
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| 90 | } |
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| 91 | foreach i {a b c} { |
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| 92 | set cell($i) [$np.f.e1$i get] |
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| 93 | if {[string trim $cell($i)] == ""} { |
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| 94 | append err " $i cannot be blank\n" |
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| 95 | } elseif {[catch {expr $cell($i)}]} { |
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| 96 | append err " $i is not valid\n" |
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| 97 | } |
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| 98 | } |
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| 99 | |
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| 100 | foreach i {a b g} lbl {alpha beta gamma} { |
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| 101 | set cell($lbl) [$np.f.e2$i get] |
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| 102 | if {[string trim $cell($lbl)] == ""} { |
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| 103 | append err " $lbl cannot be blank\n" |
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| 104 | } elseif {[catch {expr $cell($lbl)}]} { |
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| 105 | append err " $lbl is not valid\n" |
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| 106 | } |
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| 107 | } |
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| 108 | |
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| 109 | if {$err != ""} { |
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| 110 | tk_dialog .phaseerr "Add Phase Error" \ |
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| 111 | "The following error(s) were found in your input:\n$err" \ |
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| 112 | error 0 "OK" |
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| 113 | return |
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| 114 | } |
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| 115 | |
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| 116 | # check the space group |
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| 117 | set fp [open spg.in w] |
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| 118 | puts $fp "N" |
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| 119 | puts $fp "N" |
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| 120 | puts $fp $spg |
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| 121 | puts $fp "Q" |
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| 122 | close $fp |
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| 123 | global tcl_platform |
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| 124 | catch { |
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| 125 | if {$tcl_platform(platform) == "windows"} { |
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| 126 | exec [file join $expgui(gsasexe) spcgroup.exe] < spg.in >& spg.out |
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| 127 | } else { |
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| 128 | exec [file join $expgui(gsasexe) spcgroup] < spg.in >& spg.out |
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| 129 | } |
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| 130 | } |
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| 131 | set fp [open spg.out r] |
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| 132 | set out [read $fp] |
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| 133 | close $fp |
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| 134 | # attempt to parse out the output (fix up if parse did not work) |
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| 135 | if {[regexp "space group symbol.*>(.*)Enter a new space group symbol" \ |
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| 136 | $out a b ] != 1} {set b $out} |
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| 137 | if {[string first Error $b] != -1} { |
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| 138 | # got an error, show it |
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| 139 | ShowBigMessage \ |
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| 140 | $np.error \ |
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| 141 | "Error processing space group\nReview error message below" \ |
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| 142 | $b |
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| 143 | return |
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| 144 | } else { |
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| 145 | # show the result and confirm |
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| 146 | set opt [ShowBigMessage \ |
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| 147 | $np.check \ |
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| 148 | "Check the symmetry operators in the output below" \ |
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| 149 | $b \ |
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| 150 | {Continue Redo} ] |
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| 151 | if {$opt > 1} return |
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| 152 | } |
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| 153 | file delete spg.in spg.out |
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| 154 | |
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| 155 | # ok do it! |
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| 156 | set fp [open exptool.in w] |
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| 157 | puts $fp "P" |
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| 158 | puts $fp $title |
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| 159 | puts $fp $spg |
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| 160 | puts $fp "$cell(a) $cell(b) $cell(c) $cell(alpha) $cell(beta) $cell(gamma)" |
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| 161 | puts $fp "/" |
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| 162 | close $fp |
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| 163 | global tcl_platform |
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| 164 | # Save the current exp file |
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| 165 | savearchiveexp |
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| 166 | # disable the file changed monitor |
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| 167 | set expgui(expModifiedLast) 0 |
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| 168 | set expnam [file root [file tail $expgui(expfile)]] |
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| 169 | # save the previous phase list |
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| 170 | set expgui(oldphaselist) $expmap(phaselist) |
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| 171 | catch { |
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| 172 | if {$tcl_platform(platform) == "windows"} { |
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| 173 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
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| 174 | < exptool.in >& exptool.out |
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| 175 | } else { |
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| 176 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
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| 177 | < exptool.in >& exptool.out |
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| 178 | } |
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| 179 | } errmsg |
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| 180 | # load the revised exp file |
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| 181 | loadexp $expgui(expfile) |
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| 182 | set fp [open exptool.out r] |
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| 183 | set out [read $fp] |
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| 184 | close $fp |
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| 185 | destroy $np |
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| 186 | if {$errmsg != ""} { |
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| 187 | append errmsg "\n" $out |
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| 188 | } else { |
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| 189 | set errmsg $out |
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| 190 | } |
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| 191 | ShowBigMessage \ |
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| 192 | $np \ |
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| 193 | "Please review the result from adding the phase" \ |
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| 194 | $errmsg |
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| 195 | file delete exptool.in exptool.out |
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| 196 | # now select the new phase |
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| 197 | SelectOnePhase [lindex $expmap(phaselist) end] |
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| 198 | } |
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| 199 | |
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| 200 | proc MakeAddHistBox {} { |
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| 201 | global expmap newhist |
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| 202 | |
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| 203 | # --> should check here if room for another histogram, but only texture |
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| 204 | # folks will ever need that |
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| 205 | |
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| 206 | set np .newhist |
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| 207 | catch {destroy $np} |
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| 208 | toplevel $np |
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| 209 | |
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| 210 | grid [label $np.l0 -text "Adding new histogram"] \ |
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| 211 | -column 0 -row 0 -sticky ew -columnspan 7 |
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| 212 | grid [label $np.l1 -text "Data file:"] -column 0 -row 1 |
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| 213 | grid [label $np.t1 -textvariable newhist(rawfile) -bd 2 -relief ridge] \ |
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| 214 | -column 1 -row 1 -columnspan 3 -sticky ew |
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| 215 | grid [button $np.b1 -text "Select File" \ |
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| 216 | -command "getrawfile $np" \ |
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| 217 | ] -column 4 -row 1 |
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| 218 | |
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| 219 | grid [label $np.lbank -text "Select bank" -anchor w] -column 1 -row 2 -sticky w |
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| 220 | grid [frame $np.bank] -column 2 -row 2 -columnspan 7 -sticky ew |
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| 221 | |
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| 222 | grid [label $np.l2 -text "Instrument\nParameter file:"] -column 0 -row 3 |
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| 223 | grid [label $np.t2 -textvariable newhist(instfile) -bd 2 -relief ridge] \ |
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| 224 | -column 1 -row 3 -columnspan 3 -sticky ew |
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| 225 | grid [button $np.b2 -text "Select File" \ |
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| 226 | -command "getinstfile $np" \ |
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| 227 | ] -column 4 -row 3 |
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| 228 | |
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| 229 | grid [label $np.lset -text "Select set" -anchor w] -column 1 -row 4 -sticky w |
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| 230 | grid [frame $np.set] -column 2 -row 4 -columnspan 7 -sticky ew |
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| 231 | |
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| 232 | grid [label $np.l3 -text "Usable data limit:"] -column 0 -row 5 -rowspan 2 |
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| 233 | grid [entry $np.e3 -width 12 -textvariable newhist(2tLimit) \ |
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| 234 | ] -column 1 -row 5 -rowspan 2 |
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| 235 | grid [radiobutton $np.cb3 -text "D-min" -variable newhist(LimitMode) \ |
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| 236 | -value 0] -column 2 -row 5 -sticky w |
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| 237 | grid [radiobutton $np.cb4 -text "TOF/2-Theta Max" -variable newhist(LimitMode)\ |
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| 238 | -value 1] -column 2 -row 6 -sticky w |
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| 239 | |
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| 240 | grid [frame $np.f6] -column 1 -row 7 -columnspan 3 |
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| 241 | grid [button $np.f6.b6a -text Add \ |
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| 242 | -command "addhist $np"] -column 0 -row 0 |
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| 243 | bind $np <Return> "addhist $np" |
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| 244 | grid [button $np.f6.b6b -text Cancel \ |
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| 245 | -command "destroy $np"] -column 1 -row 0 |
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| 246 | |
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| 247 | grid [button $np.f6a -text "Run\nRAWPLOT" -command RunRawplot] \ |
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| 248 | -column 4 -row 5 -rowspan 2 |
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| 249 | |
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| 250 | grid columnconfigure $np 3 -weight 1 |
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| 251 | |
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| 252 | wm title $np "add new histogram" |
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| 253 | |
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| 254 | if {[string trim $newhist(rawfile)] != {}} { |
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| 255 | validaterawfile $np $newhist(rawfile) |
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| 256 | } |
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| 257 | if {[string trim $newhist(instfile)] != {}} { |
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| 258 | validateinstfile $np $newhist(instfile) |
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| 259 | } |
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| 260 | set newhist(banknum) {} |
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| 261 | set newhist(setnum) {} |
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| 262 | # for {set i 0} {$i<100} {incr i} {set newhist(bank$i) 0} |
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| 263 | # for {set i 0} {$i<100} {incr i} {set newhist(set$i) 0} |
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| 264 | |
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| 265 | # grab focus, etc. |
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| 266 | putontop $np |
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| 267 | |
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| 268 | tkwait window $np |
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| 269 | |
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| 270 | # fix focus... |
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| 271 | afterputontop |
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| 272 | } |
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| 273 | |
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| 274 | # convert a file to Win-95 direct access |
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| 275 | proc WinCvt {file} { |
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| 276 | global expgui |
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| 277 | if ![file exists $file] { |
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| 278 | tk_dialog .warn "Convert Error" \ |
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| 279 | "File $file does not exist" question 0 "OK" |
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| 280 | return |
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| 281 | } |
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| 282 | |
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| 283 | set tmpname "[file join [file dirname $file] tempfile.xxx]" |
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| 284 | set oldname "[file rootname $file].org" |
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| 285 | if [file exists $oldname] { |
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| 286 | set ans [tk_dialog .warn "OK to overwrite?" \ |
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| 287 | "File [file tail $oldname] exists in [file dirname $oldname]. OK to overwrite?" question 0 \ |
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| 288 | "Yes" "No"] |
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| 289 | if $ans return |
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| 290 | catch {file delete $oldname} |
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| 291 | } |
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| 292 | |
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| 293 | if [catch { |
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| 294 | set in [open $file r] |
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| 295 | # needed to test under UNIX |
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| 296 | set out [open $tmpname w] |
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| 297 | fconfigure $out -translation crlf |
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| 298 | set len [gets $in line] |
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| 299 | if {$len > 160} { |
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| 300 | # this is a UNIX file. Hope there are no control characters |
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| 301 | set i 0 |
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| 302 | set j 79 |
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| 303 | while {$j < $len} { |
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| 304 | puts $out [string range $line $i $j] |
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| 305 | incr i 80 |
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| 306 | incr j 80 |
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| 307 | } |
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| 308 | } else { |
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| 309 | while {$len >= 0} { |
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| 310 | append line " " |
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| 311 | append line " " |
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| 312 | set line [string range $line 0 79] |
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| 313 | puts $out $line |
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| 314 | set len [gets $in line] |
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| 315 | } |
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| 316 | } |
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| 317 | close $in |
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| 318 | close $out |
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| 319 | file rename $file $oldname |
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| 320 | file rename $tmpname $file |
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| 321 | } errmsg] { |
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| 322 | tk_dialog .warn Notify "Error in conversion:\n$errmsg" warning 0 OK |
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| 323 | } |
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| 324 | return $file |
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| 325 | } |
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| 326 | |
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| 327 | proc getrawfile {np} { |
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| 328 | global newhist tcl_platform |
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| 329 | if {$tcl_platform(platform) == "windows"} { |
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| 330 | set inp [ |
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| 331 | tk_getOpenFile -parent $np -initialfile $newhist(rawfile) -filetypes { |
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| 332 | {"Data files" .GSAS} {"Data files" .GSA} |
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| 333 | {"Data files" .RAW} {"All files" *} |
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| 334 | } |
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| 335 | ] |
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| 336 | } else { |
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| 337 | set inp [ |
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| 338 | tk_getOpenFile -parent $np -initialfile $newhist(rawfile) -filetypes { |
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| 339 | {"Data files" .GSA*} {"Data files" .RAW} |
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| 340 | {"Data files" .gsa*} {"Data files" .raw} |
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| 341 | {"All files" *} |
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| 342 | } |
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| 343 | ] |
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| 344 | } |
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| 345 | validaterawfile $np $inp |
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| 346 | } |
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| 347 | |
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| 348 | proc validaterawfile {np inp} { |
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| 349 | global tcl_platform expgui newhist |
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| 350 | if {$inp == ""} return |
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| 351 | if [catch {set in [open $inp r]}] { |
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| 352 | tk_dialog .err "Open error" "Unable to open file $inp" \ |
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| 353 | error 0 OK |
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| 354 | return |
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| 355 | } |
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| 356 | set newhist(banklist) {} |
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| 357 | foreach child [pack slaves $np.bank] {destroy $child} |
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| 358 | # is this a properly formatted file? |
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| 359 | if {$tcl_platform(platform) == "windows"} { |
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| 360 | # are lines the correct length? |
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| 361 | |
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| 362 | #--> can we check that lines are terminated CR-LF? |
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| 363 | |
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| 364 | set i 0 |
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| 365 | while {[set len [gets $in line]] > 0} { |
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| 366 | incr i |
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| 367 | if {$len != 80} { |
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| 368 | set ans [tk_dialog .err "Read error" \ |
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| 369 | "File $inp is not direct access. OK to convert?" \ |
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| 370 | error 0 OK QUIT] |
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| 371 | if {$ans == 0} { |
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| 372 | close $in |
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| 373 | WinCvt $inp |
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| 374 | set i 0 |
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| 375 | set in [open $inp r] |
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| 376 | set line {} |
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| 377 | } else { |
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| 378 | return |
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| 379 | } |
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| 380 | } |
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| 381 | # scan for BANK lines |
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| 382 | if {[string first BANK $line] == 0} { |
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| 383 | scan $line "BANK%d" num |
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| 384 | lappend newhist(banklist) $num |
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| 385 | } |
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| 386 | # check for "Instrument parameter file" line |
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| 387 | if {$i == 2 && [string first "Instrument parameter" $line] == 0} { |
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| 388 | validateinstfile $np \ |
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| 389 | [file join [file dirname $inp] \ |
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| 390 | [string trim [string range $line 26 end]]] |
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| 391 | } |
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| 392 | } |
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| 393 | } else { |
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| 394 | # is the file one big record? |
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| 395 | set len [gets $in line] |
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| 396 | # a instrument parameter file should be more than 4 lines |
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| 397 | if {$len <= 4*80} { |
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| 398 | set ans [tk_dialog .err "Read error" \ |
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| 399 | "File $inp is not direct access. OK to convert?" \ |
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| 400 | error 0 OK QUIT] |
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| 401 | if {$ans == 0} { |
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| 402 | close $in |
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| 403 | set oldname ${inp}.original |
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| 404 | file rename $inp $oldname |
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| 405 | if [catch { |
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| 406 | exec [file join $expgui(gsasexe) convstod] < \ |
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| 407 | $oldname > $inp |
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| 408 | } errmsg] { |
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| 409 | tk_dialog .warn Notify \ |
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| 410 | "Error in conversion:\n$errmsg" warning 0 OK |
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| 411 | } |
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| 412 | set in [open $inp r] |
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| 413 | set line {} |
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| 414 | } else { |
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| 415 | return |
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| 416 | } |
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| 417 | } |
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| 418 | seek $in 0 |
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| 419 | set i 0 |
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| 420 | while {[string length [set line [read $in 80]]] == 80} { |
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| 421 | incr i |
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| 422 | # scan for BANK lines |
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| 423 | if {[string first BANK $line] == 0} { |
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| 424 | scan $line "BANK%d" num |
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| 425 | lappend newhist(banklist) $num |
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| 426 | } |
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| 427 | # check for "Instrument parameter file" line |
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| 428 | if {$i == 2 && [string first "Instrument parameter" $line] == 0} { |
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| 429 | validateinstfile $np \ |
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| 430 | [file join [file dirname $inp] \ |
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| 431 | [string trim [string range $line 26 end]]] |
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| 432 | } |
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| 433 | } |
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| 434 | } |
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| 435 | # were banks found? |
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| 436 | if {$newhist(banklist) == ""} { |
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| 437 | tk_dialog .err "Read error" \ |
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| 438 | "File $inp has no BANK lines. This is not a valid GSAS data file." \ |
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| 439 | error 0 OK |
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| 440 | return |
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| 441 | } |
|---|
| 442 | # don't use a full path unless needed |
|---|
| 443 | if {[pwd] == [file dirname $inp]} { |
|---|
| 444 | set newhist(rawfile) [file tail $inp] |
|---|
| 445 | } else { |
|---|
| 446 | set newhist(rawfile) $inp |
|---|
| 447 | } |
|---|
| 448 | foreach i $newhist(banklist) { |
|---|
| 449 | pack [radiobutton $np.bank.$i -text $i \ |
|---|
| 450 | -variable newhist(banknum) -value $i] -side left |
|---|
| 451 | # only 1 choice, so set it |
|---|
| 452 | if {[llength $newhist(banklist)] == 1} {set newhist(banknum) $i} |
|---|
| 453 | } |
|---|
| 454 | } |
|---|
| 455 | |
|---|
| 456 | proc getinstfile {np} { |
|---|
| 457 | global newhist tcl_platform |
|---|
| 458 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 459 | set inp [ |
|---|
| 460 | tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes { |
|---|
| 461 | {"Inst files" .INST} {"Inst files" .INS} |
|---|
| 462 | {"Inst files" .PRM} {"All files" *} |
|---|
| 463 | } |
|---|
| 464 | ] |
|---|
| 465 | } else { |
|---|
| 466 | set inp [ |
|---|
| 467 | tk_getOpenFile -parent $np -initialfile $newhist(instfile) -filetypes { |
|---|
| 468 | {"Inst files" .INS*} {"Inst files" .ins*} |
|---|
| 469 | {"Inst files" .PRM} {"Inst files" .prm} |
|---|
| 470 | {"All files" *} |
|---|
| 471 | } |
|---|
| 472 | ] |
|---|
| 473 | } |
|---|
| 474 | validateinstfile $np $inp |
|---|
| 475 | } |
|---|
| 476 | |
|---|
| 477 | proc validateinstfile {np inp} { |
|---|
| 478 | global tcl_platform expgui newhist |
|---|
| 479 | if {$inp == ""} return |
|---|
| 480 | if [catch {set in [open $inp r]}] { |
|---|
| 481 | tk_dialog .err "Open error" "Unable to open file $inp" \ |
|---|
| 482 | error 0 OK |
|---|
| 483 | return |
|---|
| 484 | } |
|---|
| 485 | set newhist(instbanks) {} |
|---|
| 486 | foreach child [pack slaves $np.set] {destroy $child} |
|---|
| 487 | # is this a properly formatted file? |
|---|
| 488 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 489 | # are lines the correct length? |
|---|
| 490 | |
|---|
| 491 | #--> can we check that lines are terminated CR-LF? |
|---|
| 492 | |
|---|
| 493 | while {[set len [gets $in line]] > 0} { |
|---|
| 494 | if {$len != 80} { |
|---|
| 495 | set ans [tk_dialog .err "Read error" \ |
|---|
| 496 | "File $inp is not direct access. OK to convert?" \ |
|---|
| 497 | error 0 OK QUIT] |
|---|
| 498 | if {$ans == 0} { |
|---|
| 499 | close $in |
|---|
| 500 | WinCvt $inp |
|---|
| 501 | set in [open $inp r] |
|---|
| 502 | set line {} |
|---|
| 503 | } else { |
|---|
| 504 | return |
|---|
| 505 | } |
|---|
| 506 | } |
|---|
| 507 | # scan for the INS BANK line |
|---|
| 508 | if {[string first "INS BANK" $line] == 0} { |
|---|
| 509 | set newhist(instbanks) \ |
|---|
| 510 | [string trim [string range $line 12 end]] |
|---|
| 511 | } |
|---|
| 512 | } |
|---|
| 513 | } else { |
|---|
| 514 | # is the file one big record? |
|---|
| 515 | set len [gets $in line] |
|---|
| 516 | if {$len <= 80} { |
|---|
| 517 | set ans [tk_dialog .err "Read error" \ |
|---|
| 518 | "File $inp is not direct access. OK to convert?" \ |
|---|
| 519 | error 0 OK QUIT] |
|---|
| 520 | if {$ans == 0} { |
|---|
| 521 | close $in |
|---|
| 522 | set oldname ${inp}.original |
|---|
| 523 | file rename $inp $oldname |
|---|
| 524 | if [catch { |
|---|
| 525 | exec [file join $expgui(gsasexe) convstod] < \ |
|---|
| 526 | $oldname > $inp |
|---|
| 527 | } errmsg] { |
|---|
| 528 | tk_dialog .warn Notify \ |
|---|
| 529 | "Error in conversion:\n$errmsg" warning 0 OK |
|---|
| 530 | } |
|---|
| 531 | set in [open $inp r] |
|---|
| 532 | set line {} |
|---|
| 533 | } else { |
|---|
| 534 | return |
|---|
| 535 | } |
|---|
| 536 | } |
|---|
| 537 | seek $in 0 |
|---|
| 538 | while {[string length [set line [read $in 80]]] == 80} { |
|---|
| 539 | # scan for the INS BANK line |
|---|
| 540 | if {[string first "INS BANK" $line] == 0} { |
|---|
| 541 | set newhist(instbanks) \ |
|---|
| 542 | [string trim [string range $line 12 end]] |
|---|
| 543 | } |
|---|
| 544 | } |
|---|
| 545 | } |
|---|
| 546 | # were banks found? |
|---|
| 547 | if {$newhist(instbanks) == ""} { |
|---|
| 548 | tk_dialog .err "Read error" \ |
|---|
| 549 | "File $inp has no INS BANK line. This is not a valid GSAS Instrument Parameter file." \ |
|---|
| 550 | error 0 OK |
|---|
| 551 | return |
|---|
| 552 | } |
|---|
| 553 | # don't use a full path unless needed |
|---|
| 554 | if {[pwd] == [file dirname $inp]} { |
|---|
| 555 | set newhist(instfile) [file tail $inp] |
|---|
| 556 | } else { |
|---|
| 557 | set newhist(instfile) $inp |
|---|
| 558 | } |
|---|
| 559 | for {set i 1} {$i <= $newhist(instbanks)} {incr i} { |
|---|
| 560 | pack [radiobutton $np.set.$i -text $i \ |
|---|
| 561 | -variable newhist(setnum) -value $i] -side left |
|---|
| 562 | if {$newhist(instbanks) == 1} {set newhist(setnum) $i} |
|---|
| 563 | } |
|---|
| 564 | } |
|---|
| 565 | |
|---|
| 566 | proc addhist {np} { |
|---|
| 567 | global expgui newhist tcl_platform |
|---|
| 568 | # validate the input |
|---|
| 569 | set err {} |
|---|
| 570 | if {[string trim $newhist(rawfile)] == ""} { |
|---|
| 571 | append err " No data file specified\n" |
|---|
| 572 | } |
|---|
| 573 | if {[string trim $newhist(instfile)] == ""} { |
|---|
| 574 | append err " No instrument parameter file specified\n" |
|---|
| 575 | } |
|---|
| 576 | if {[string trim $newhist(banknum)] == ""} { |
|---|
| 577 | append err " Bank number must be specified\n" |
|---|
| 578 | } elseif {[catch {expr $newhist(banknum)}]} { |
|---|
| 579 | append err " Bank number is not valid\n" |
|---|
| 580 | } |
|---|
| 581 | if {[string trim $newhist(setnum)] == ""} { |
|---|
| 582 | append err " Parameter set number must be specified\n" |
|---|
| 583 | } elseif {[catch {expr $newhist(setnum)}]} { |
|---|
| 584 | append err " Parameter set number is not valid\n" |
|---|
| 585 | } |
|---|
| 586 | if {[string trim $newhist(2tLimit)] == ""} { |
|---|
| 587 | append err " 2Theta/d-space limit must be specified\n" |
|---|
| 588 | } elseif {[catch {expr $newhist(2tLimit)}]} { |
|---|
| 589 | append err " The 2Theta/d-space limit is not valid\n" |
|---|
| 590 | } |
|---|
| 591 | if {[string trim $newhist(LimitMode)] == ""} { |
|---|
| 592 | append err " Please choose between either a 2Theta or d-space limit\n" |
|---|
| 593 | } |
|---|
| 594 | |
|---|
| 595 | if {$err != ""} { |
|---|
| 596 | tk_dialog .phaseerr "Add Histogram Error" \ |
|---|
| 597 | "The following error(s) were found in your input:\n$err" \ |
|---|
| 598 | error 0 "OK" |
|---|
| 599 | return |
|---|
| 600 | } |
|---|
| 601 | |
|---|
| 602 | # ok do it! |
|---|
| 603 | set fp [open exptool.in w] |
|---|
| 604 | puts $fp "H" |
|---|
| 605 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 606 | puts $fp [file attributes $newhist(rawfile) -shortname] |
|---|
| 607 | puts $fp [file attributes $newhist(instfile) -shortname] |
|---|
| 608 | } else { |
|---|
| 609 | puts $fp $newhist(rawfile) |
|---|
| 610 | puts $fp $newhist(instfile) |
|---|
| 611 | } |
|---|
| 612 | puts $fp $newhist(banknum) |
|---|
| 613 | puts $fp $newhist(setnum) |
|---|
| 614 | if {$newhist(LimitMode)} { |
|---|
| 615 | puts $fp "T" |
|---|
| 616 | } else { |
|---|
| 617 | puts $fp "D" |
|---|
| 618 | } |
|---|
| 619 | puts $fp "$newhist(2tLimit)" |
|---|
| 620 | puts $fp "/" |
|---|
| 621 | puts $fp "X" |
|---|
| 622 | puts $fp "X" |
|---|
| 623 | close $fp |
|---|
| 624 | global tcl_platform |
|---|
| 625 | # Save the current exp file |
|---|
| 626 | savearchiveexp |
|---|
| 627 | # disable the file changed monitor |
|---|
| 628 | set expgui(expModifiedLast) 0 |
|---|
| 629 | set expnam [file root [file tail $expgui(expfile)]] |
|---|
| 630 | catch { |
|---|
| 631 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 632 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
|---|
| 633 | < exptool.in >& exptool.out |
|---|
| 634 | } else { |
|---|
| 635 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
|---|
| 636 | < exptool.in >& exptool.out |
|---|
| 637 | } |
|---|
| 638 | } errmsg |
|---|
| 639 | # load the revised exp file |
|---|
| 640 | loadexp $expgui(expfile) |
|---|
| 641 | set fp [open exptool.out r] |
|---|
| 642 | set out [read $fp] |
|---|
| 643 | close $fp |
|---|
| 644 | destroy $np |
|---|
| 645 | if {$errmsg != ""} { |
|---|
| 646 | append errmsg "\n" $out |
|---|
| 647 | } else { |
|---|
| 648 | set errmsg $out |
|---|
| 649 | } |
|---|
| 650 | ShowBigMessage \ |
|---|
| 651 | $np \ |
|---|
| 652 | "Please review the result from adding the phase" \ |
|---|
| 653 | $errmsg |
|---|
| 654 | file delete exptool.in exptool.out |
|---|
| 655 | } |
|---|
| 656 | |
|---|
| 657 | proc RunRawplot {} { |
|---|
| 658 | global newhist tcl_platform |
|---|
| 659 | # for Windows put a message on top, in case file names must be shortened |
|---|
| 660 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 661 | set f1 {} |
|---|
| 662 | catch {set f1 [file nativename \ |
|---|
| 663 | [file attributes $newhist(rawfile) -shortname]]} |
|---|
| 664 | set f2 {} |
|---|
| 665 | catch {set f2 [file nativename \ |
|---|
| 666 | [file attributes $newhist(instfile) -shortname]]} |
|---|
| 667 | if {$f1 != "" || $f2 != ""} { |
|---|
| 668 | set msg "Note: input to RAWPLOT\n" |
|---|
| 669 | if {$f1 != ""} {append msg "data file: $f1\n"} |
|---|
| 670 | if {$f2 != ""} {append msg "instrument file: $f2"} |
|---|
| 671 | MyMessageBox -icon info -message $msg -parent . |
|---|
| 672 | } |
|---|
| 673 | } |
|---|
| 674 | # start RAWPLOT |
|---|
| 675 | runGSASwEXP rawplot 1 |
|---|
| 676 | } |
|---|
| 677 | |
|---|
| 678 | proc MakeAddAtomsBox {phase "atomlist {}"} { |
|---|
| 679 | global expmap expgui |
|---|
| 680 | |
|---|
| 681 | # is there room for more atoms? Well, we will check this someday |
|---|
| 682 | if {$phase == ""} return |
|---|
| 683 | if {[llength $phase] != 1} return |
|---|
| 684 | |
|---|
| 685 | set top .newatoms |
|---|
| 686 | catch {destroy $top} |
|---|
| 687 | toplevel $top |
|---|
| 688 | |
|---|
| 689 | grid [label $top.l1 -relief groove -bd 4 -anchor center\ |
|---|
| 690 | -text "Adding atoms to phase #$phase"] \ |
|---|
| 691 | -column 0 -row 0 \ |
|---|
| 692 | -sticky we -columnspan 10 |
|---|
| 693 | # grid [label $top.l2 -text "Phase title:"] -column 0 -row 1 |
|---|
| 694 | |
|---|
| 695 | grid [canvas $top.canvas \ |
|---|
| 696 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
|---|
| 697 | -yscrollcommand "$top.scroll set"] \ |
|---|
| 698 | -column 0 -row 2 -columnspan 4 -sticky nsew |
|---|
| 699 | grid columnconfigure $top 3 -weight 1 |
|---|
| 700 | grid rowconfigure $top 2 -weight 1 |
|---|
| 701 | grid rowconfigure $top 1 -pad 5 |
|---|
| 702 | scrollbar $top.scroll \ |
|---|
| 703 | -command "$top.canvas yview" |
|---|
| 704 | frame $top.canvas.fr |
|---|
| 705 | $top.canvas create window 0 0 -anchor nw -window $top.canvas.fr |
|---|
| 706 | |
|---|
| 707 | set np $top.canvas.fr |
|---|
| 708 | set row 0 |
|---|
| 709 | set col 0 |
|---|
| 710 | foreach i {Atom\ntype Name x y z Occ Uiso Use} { |
|---|
| 711 | grid [label $np.l_${row}$i -text $i] -column [incr col] -row $row |
|---|
| 712 | } |
|---|
| 713 | |
|---|
| 714 | set expgui(SetAddAtomsScroll) 0 |
|---|
| 715 | set i [llength $atomlist] |
|---|
| 716 | if {$i == 0} {incr i} |
|---|
| 717 | for {set j 0} {$j < $i} {incr j} { |
|---|
| 718 | MakeAddAtomsRow $top |
|---|
| 719 | } |
|---|
| 720 | set row 0 |
|---|
| 721 | foreach item $atomlist { |
|---|
| 722 | incr row |
|---|
| 723 | foreach val $item w {n x y z t o u} { |
|---|
| 724 | if {$val != ""} { |
|---|
| 725 | $np.e${row}$w delete 0 end |
|---|
| 726 | $np.e${row}$w insert end $val |
|---|
| 727 | } |
|---|
| 728 | } |
|---|
| 729 | } |
|---|
| 730 | bind $top <Configure> "SetAddAtomsScroll $top" |
|---|
| 731 | grid rowconfigure $top 3 -min 10 |
|---|
| 732 | grid [button $top.b1 -text "Add Atoms"\ |
|---|
| 733 | -command "addatom $phase $top"] -column 0 -row 5 -sticky w |
|---|
| 734 | bind $top <Return> "addatom $phase $top" |
|---|
| 735 | grid [button $top.b2 -text Cancel \ |
|---|
| 736 | -command "destroy $top"] -column 1 -row 5 -sticky w |
|---|
| 737 | |
|---|
| 738 | # get the input formats if not already defined |
|---|
| 739 | GetImportFormats |
|---|
| 740 | if {[llength $expgui(importFormatList)] > 0} { |
|---|
| 741 | grid [frame $top.fr -bd 4 -relief groove] \ |
|---|
| 742 | -column 3 -row 5 -columnspan 2 -sticky e |
|---|
| 743 | grid [button $top.fr.b3 -text "Import atoms from: " \ |
|---|
| 744 | -command "ImportAtoms \$expgui(importFormat) $top"] \ |
|---|
| 745 | -column 0 -row 0 -sticky e |
|---|
| 746 | eval tk_optionMenu $top.fr.b4 expgui(importFormat) \ |
|---|
| 747 | $expgui(importFormatList) |
|---|
| 748 | grid $top.fr.b4 -column 1 -row 0 -sticky w |
|---|
| 749 | grid rowconfig $top.fr 0 -pad 10 |
|---|
| 750 | grid columnconfig $top.fr 0 -pad 10 |
|---|
| 751 | grid columnconfig $top.fr 1 -pad 10 |
|---|
| 752 | } |
|---|
| 753 | |
|---|
| 754 | grid [button $top.b3 -text "More atom boxes" \ |
|---|
| 755 | -command "MakeAddAtomsRow $top"] -column 3 \ |
|---|
| 756 | -columnspan 2 -row 4 -sticky e |
|---|
| 757 | |
|---|
| 758 | wm title $top "add new atom" |
|---|
| 759 | |
|---|
| 760 | # grab focus, etc. |
|---|
| 761 | putontop $top |
|---|
| 762 | |
|---|
| 763 | tkwait window $top |
|---|
| 764 | |
|---|
| 765 | # fix focus... |
|---|
| 766 | afterputontop |
|---|
| 767 | } |
|---|
| 768 | |
|---|
| 769 | proc MakeAddAtomsRow {top} { |
|---|
| 770 | set np $top.canvas.fr |
|---|
| 771 | set col -1 |
|---|
| 772 | set row 1 |
|---|
| 773 | # find an empty row |
|---|
| 774 | while {![catch {grid info $np.e${row}t}]} {incr row} |
|---|
| 775 | grid [label $np.e${row}num -text $row] -column [incr col] -row $row |
|---|
| 776 | grid [entry $np.e${row}t -width 5] -column [incr col] -row $row |
|---|
| 777 | grid [entry $np.e${row}n -width 8] -column [incr col] -row $row |
|---|
| 778 | foreach i {x y z o u} { |
|---|
| 779 | grid [entry $np.e${row}$i -width 9] -column [incr col] -row $row |
|---|
| 780 | } |
|---|
| 781 | grid [checkbutton $np.e${row}use -variable expgui(UseAtom$row)] \ |
|---|
| 782 | -column [incr col] -row $row |
|---|
| 783 | # default occupancy |
|---|
| 784 | $np.e${row}o delete 0 end |
|---|
| 785 | $np.e${row}o insert end 1.0 |
|---|
| 786 | # default Uiso |
|---|
| 787 | $np.e${row}u delete 0 end |
|---|
| 788 | $np.e${row}u insert end 0.025 |
|---|
| 789 | # default label |
|---|
| 790 | $np.e${row}n delete 0 end |
|---|
| 791 | $np.e${row}n insert end (default) |
|---|
| 792 | # use by default |
|---|
| 793 | $np.e${row}use select |
|---|
| 794 | |
|---|
| 795 | SetAddAtomsScroll $top |
|---|
| 796 | return $row |
|---|
| 797 | } |
|---|
| 798 | |
|---|
| 799 | proc SetAddAtomsScroll {top} { |
|---|
| 800 | global expgui |
|---|
| 801 | if $expgui(SetAddAtomsScroll) return |
|---|
| 802 | # prevent reentrance |
|---|
| 803 | set expgui(SetAddAtomsScroll) 1 |
|---|
| 804 | update |
|---|
| 805 | set sizes [grid bbox $top.canvas.fr] |
|---|
| 806 | $top.canvas config -scrollregion $sizes -width [lindex $sizes 2] |
|---|
| 807 | # use the scroll for BIG atom lists |
|---|
| 808 | if {[lindex $sizes 3] > [winfo height $top.canvas]} { |
|---|
| 809 | grid $top.scroll -sticky ns -column 4 -row 2 |
|---|
| 810 | } else { |
|---|
| 811 | grid forget $top.scroll |
|---|
| 812 | } |
|---|
| 813 | update |
|---|
| 814 | set expgui(SetAddAtomsScroll) 0 |
|---|
| 815 | } |
|---|
| 816 | |
|---|
| 817 | proc addatom {phase top} { |
|---|
| 818 | global expgui env |
|---|
| 819 | set np $top.canvas.fr |
|---|
| 820 | set row 0 |
|---|
| 821 | # loop over the defined rows |
|---|
| 822 | set err {} |
|---|
| 823 | set atomlist {} |
|---|
| 824 | while {![catch {grid info $np.e[incr row]t}]} { |
|---|
| 825 | if !{$expgui(UseAtom$row)} continue |
|---|
| 826 | # ignore blank entries |
|---|
| 827 | set line {} |
|---|
| 828 | foreach i {t x y z} { |
|---|
| 829 | append line [string trim [$np.e${row}$i get]] |
|---|
| 830 | } |
|---|
| 831 | if {$line == ""} continue |
|---|
| 832 | # validate the input |
|---|
| 833 | if {[set type [string trim [$np.e${row}t get]]] == ""} { |
|---|
| 834 | append err " line $row: No atom type specified\n" |
|---|
| 835 | } |
|---|
| 836 | set name [string trim [$np.e${row}n get]] |
|---|
| 837 | if {$name == "(default)"} {set name "/"} |
|---|
| 838 | if {$name == ""} {set name "/"} |
|---|
| 839 | foreach i {x y z o u} n {x y z Occ Uiso} { |
|---|
| 840 | if {[set $i [string trim [$np.e${row}$i get]]] == ""} { |
|---|
| 841 | append err " line $row: No value specified for $n\n" |
|---|
| 842 | } elseif {[catch {expr [set $i]}]} { |
|---|
| 843 | append err " line $row: The value for $n is invalid\n" |
|---|
| 844 | } |
|---|
| 845 | } |
|---|
| 846 | lappend atomlist "$type $x $y $z $o $name I $u" |
|---|
| 847 | } |
|---|
| 848 | if {$err != ""} { |
|---|
| 849 | MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top |
|---|
| 850 | return |
|---|
| 851 | } |
|---|
| 852 | if {[llength $atomlist] == 0} { |
|---|
| 853 | MyMessageBox -icon warning -message "No atoms to load!" -parent $top |
|---|
| 854 | return |
|---|
| 855 | } |
|---|
| 856 | # ok add the atoms! |
|---|
| 857 | set fp [open exptool.in w] |
|---|
| 858 | puts $fp "A" |
|---|
| 859 | puts $fp $phase |
|---|
| 860 | # number of atoms |
|---|
| 861 | puts $fp [llength $atomlist] |
|---|
| 862 | foreach atomline $atomlist { |
|---|
| 863 | puts $fp $atomline |
|---|
| 864 | } |
|---|
| 865 | close $fp |
|---|
| 866 | # needed in UNIX |
|---|
| 867 | set env(ATOMDATA) [file join $expgui(gsasdir) data atmdata.dat] |
|---|
| 868 | # needed in Windows |
|---|
| 869 | set env(GSAS) [file nativename $expgui(gsasdir)] |
|---|
| 870 | |
|---|
| 871 | global tcl_platform |
|---|
| 872 | # Save the current exp file |
|---|
| 873 | savearchiveexp |
|---|
| 874 | # disable the file changed monitor |
|---|
| 875 | set expgui(expModifiedLast) 0 |
|---|
| 876 | set expnam [file root [file tail $expgui(expfile)]] |
|---|
| 877 | catch { |
|---|
| 878 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 879 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
|---|
| 880 | < exptool.in >& exptool.out |
|---|
| 881 | } else { |
|---|
| 882 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
|---|
| 883 | < exptool.in >& exptool.out |
|---|
| 884 | } |
|---|
| 885 | } errmsg |
|---|
| 886 | # load the revised exp file |
|---|
| 887 | loadexp $expgui(expfile) |
|---|
| 888 | set fp [open exptool.out r] |
|---|
| 889 | set out [read $fp] |
|---|
| 890 | close $fp |
|---|
| 891 | destroy $top |
|---|
| 892 | if {$errmsg != ""} { |
|---|
| 893 | append errmsg "\n" $out |
|---|
| 894 | } else { |
|---|
| 895 | set errmsg $out |
|---|
| 896 | } |
|---|
| 897 | ShowBigMessage \ |
|---|
| 898 | $top \ |
|---|
| 899 | "Please review the result from adding the atom(s)" \ |
|---|
| 900 | $errmsg |
|---|
| 901 | file delete exptool.in exptool.out |
|---|
| 902 | } |
|---|
| 903 | |
|---|
| 904 | #---------------------------------------------- |
|---|
| 905 | # commands to modify a group of selected atoms | |
|---|
| 906 | #---------------------------------------------- |
|---|
| 907 | |
|---|
| 908 | # make the dialog to choose an action |
|---|
| 909 | proc MakeXformAtomsBox {phase} { |
|---|
| 910 | global expgui expmap |
|---|
| 911 | set numberList {} |
|---|
| 912 | set p $expgui(curPhase) |
|---|
| 913 | foreach AtomIndex $expgui(selectedatomlist) { |
|---|
| 914 | # get atom number & phase |
|---|
| 915 | set tuple [lindex $expmap(atomlistboxcontents) $AtomIndex] |
|---|
| 916 | lappend numberList [lindex $tuple 0] |
|---|
| 917 | } |
|---|
| 918 | if {$numberList == ""} return |
|---|
| 919 | if {[llength $numberList] > 1} { |
|---|
| 920 | set suffix s |
|---|
| 921 | set suffixy "ies" |
|---|
| 922 | } else { |
|---|
| 923 | set suffix "" |
|---|
| 924 | set suffixy "y" |
|---|
| 925 | } |
|---|
| 926 | set w .global |
|---|
| 927 | catch {destroy $w} |
|---|
| 928 | toplevel $w |
|---|
| 929 | wm title $w "Edit Atomic Parameter -- phase #$phase" |
|---|
| 930 | # this needs to track by phase |
|---|
| 931 | grid [label $w.0 \ |
|---|
| 932 | -text "Modifying atom${suffix} [CompressList $numberList] Phase $phase" \ |
|---|
| 933 | -bg yellow -anchor center] -row 0 -column 0 -columnspan 10 \ |
|---|
| 934 | -sticky nsew |
|---|
| 935 | grid rowconfigure $w 0 -pad 5 |
|---|
| 936 | grid rowconfigure $w 1 -minsize 2 |
|---|
| 937 | |
|---|
| 938 | grid [TitleFrame $w.1 -bd 6 -relief groove -text "Modify coordinates"] \ |
|---|
| 939 | -row 2 -column 0 -columnspan 10 -sticky news |
|---|
| 940 | set w1 [$w.1 getframe] |
|---|
| 941 | set row 0 |
|---|
| 942 | foreach v {x y z} { |
|---|
| 943 | incr row |
|---|
| 944 | set col -1 |
|---|
| 945 | grid [label $w1.l$v -text "new $v = "] -column [incr col] -row $row |
|---|
| 946 | foreach o {x y z} { |
|---|
| 947 | grid [entry $w1.e${v}${o} -width 6] -column [incr col] -row $row |
|---|
| 948 | $w1.e${v}${o} delete 0 end |
|---|
| 949 | if {$v == $o} { |
|---|
| 950 | $w1.e${v}${o} insert end "1.0" |
|---|
| 951 | } else { |
|---|
| 952 | $w1.e${v}${o} insert end "0." |
|---|
| 953 | } |
|---|
| 954 | grid [label $w1.p${v}${o} -text " $o + "] \ |
|---|
| 955 | -column [incr col] -row $row |
|---|
| 956 | } |
|---|
| 957 | grid [entry $w1.e${v} -width 6] -column [incr col] -row $row |
|---|
| 958 | $w1.e${v} delete 0 end |
|---|
| 959 | $w1.e${v} insert end "0." |
|---|
| 960 | } |
|---|
| 961 | grid [button $w1.do -text "Transform Coordinates" \ |
|---|
| 962 | -command "XformAtomsCoord $phase [list $numberList] $w1" \ |
|---|
| 963 | ] -row [incr row] -column 0 -columnspan 10 |
|---|
| 964 | |
|---|
| 965 | grid rowconfigure $w 3 -minsize 5 |
|---|
| 966 | grid [TitleFrame $w.4 -bd 6 -relief groove -text "Modify occupanc${suffixy}"] \ |
|---|
| 967 | -row 4 -column 0 -columnspan 10 -sticky news |
|---|
| 968 | set w2 [$w.4 getframe] |
|---|
| 969 | grid [label $w2.1 -text "Occupancy: "] -row 1 -column 0 |
|---|
| 970 | grid [entry $w2.e -width 10] -column 1 -row 1 |
|---|
| 971 | $w2.e delete 0 end |
|---|
| 972 | $w2.e insert end 1.0 |
|---|
| 973 | grid columnconfigure $w2 2 -weight 1 |
|---|
| 974 | grid [button $w2.do -text "Set Occupanc${suffixy}" \ |
|---|
| 975 | -command "XformAtomsOcc $phase [list $numberList] $w2" \ |
|---|
| 976 | ] -row 2 -column 0 -columnspan 10 |
|---|
| 977 | |
|---|
| 978 | grid rowconfigure $w 5 -minsize 5 |
|---|
| 979 | grid [TitleFrame $w.6 -bd 6 -relief groove \ |
|---|
| 980 | -text "Modify Displacement Parameter$suffix"] \ |
|---|
| 981 | -row 6 -column 0 -columnspan 10 -sticky news |
|---|
| 982 | set w2 [$w.6 getframe] |
|---|
| 983 | grid [label $w2.1 -text "Uiso or Uequiv: "] -row 1 -column 0 |
|---|
| 984 | grid [entry $w2.e -width 10] -column 1 -row 1 |
|---|
| 985 | $w2.e delete 0 end |
|---|
| 986 | $w2.e insert end 0.025 |
|---|
| 987 | grid columnconfigure $w2 2 -weight 1 |
|---|
| 988 | grid [button $w2.do -text "Set U" \ |
|---|
| 989 | -command "XformAtomsU $phase [list $numberList] $w2" \ |
|---|
| 990 | ] -row 2 -column 0 -columnspan 10 |
|---|
| 991 | grid [frame $w2.f] -row 3 -column 0 -columnspan 10 |
|---|
| 992 | grid [button $w2.f.iso -text "Set Isotropic" \ |
|---|
| 993 | -command "XformAtomsU $phase [list $numberList] iso" \ |
|---|
| 994 | ] -row 0 -column 0 |
|---|
| 995 | grid [button $w2.f.aniso -text "Set Anisotropic" \ |
|---|
| 996 | -command "XformAtomsU $phase [list $numberList] aniso" \ |
|---|
| 997 | ] -row 0 -column 1 |
|---|
| 998 | |
|---|
| 999 | grid rowconfigure $w 5 -minsize 5 |
|---|
| 1000 | grid [TitleFrame $w.8 -bd 6 -relief groove \ |
|---|
| 1001 | -text "Erase Atom$suffix"] \ |
|---|
| 1002 | -row 8 -column 0 -columnspan 10 -sticky news |
|---|
| 1003 | set w2 [$w.8 getframe] |
|---|
| 1004 | grid [button $w2.do -text "Erase Atom${suffix}" \ |
|---|
| 1005 | -command "EraseAtoms $phase [list $numberList] $w" \ |
|---|
| 1006 | ] -row 2 -column 0 -columnspan 10 |
|---|
| 1007 | |
|---|
| 1008 | |
|---|
| 1009 | grid rowconfigure $w 9 -minsize 5 |
|---|
| 1010 | grid [frame $w.b] -row 10 -column 0 |
|---|
| 1011 | pack [button $w.b.3 -text Close -command "destroy $w"] -side left |
|---|
| 1012 | bind $w <Return> "destroy $w" |
|---|
| 1013 | |
|---|
| 1014 | # force the window to stay on top |
|---|
| 1015 | putontop $w |
|---|
| 1016 | focus $w.b.3 |
|---|
| 1017 | tkwait window $w |
|---|
| 1018 | afterputontop |
|---|
| 1019 | # if there are selected atoms, reset their display |
|---|
| 1020 | if {[llength $expgui(selectedatomlist)] != 0} editRecord |
|---|
| 1021 | } |
|---|
| 1022 | |
|---|
| 1023 | # transform the coordinates |
|---|
| 1024 | proc XformAtomsCoord {phase numberList w1} { |
|---|
| 1025 | global expgui |
|---|
| 1026 | # get the matrix |
|---|
| 1027 | foreach v {x y z} { |
|---|
| 1028 | foreach o {x y z} { |
|---|
| 1029 | set matrix(${v}${o}) [$w1.e${v}${o} get] |
|---|
| 1030 | } |
|---|
| 1031 | set matrix(${v}) [$w1.e${v} get] |
|---|
| 1032 | } |
|---|
| 1033 | foreach atom $numberList { |
|---|
| 1034 | foreach v {x y z} { |
|---|
| 1035 | set $v [atominfo $phase $atom $v] |
|---|
| 1036 | } |
|---|
| 1037 | foreach v {x y z} { |
|---|
| 1038 | set new$v $matrix(${v}) |
|---|
| 1039 | foreach o {x y z} { |
|---|
| 1040 | set new$v [expr [set new$v] + $matrix(${v}${o})*[set $o]] |
|---|
| 1041 | } |
|---|
| 1042 | atominfo $phase $atom $v set [set new$v] |
|---|
| 1043 | } |
|---|
| 1044 | incr expgui(changed) |
|---|
| 1045 | } |
|---|
| 1046 | DisplayAllAtoms noreset |
|---|
| 1047 | } |
|---|
| 1048 | |
|---|
| 1049 | # set the occupancies to a single value |
|---|
| 1050 | proc XformAtomsOcc {phase numberList w2} { |
|---|
| 1051 | global expgui |
|---|
| 1052 | # get the value |
|---|
| 1053 | set val [$w2.e get] |
|---|
| 1054 | foreach atom $numberList { |
|---|
| 1055 | atominfo $phase $atom frac set $val |
|---|
| 1056 | incr expgui(changed) |
|---|
| 1057 | } |
|---|
| 1058 | DisplayAllAtoms noreset |
|---|
| 1059 | } |
|---|
| 1060 | |
|---|
| 1061 | # transform Uiso or Uij; if anisotropic set Uequiv to Uij |
|---|
| 1062 | proc XformAtomsU {phase numberList w2} { |
|---|
| 1063 | global expgui |
|---|
| 1064 | if {$w2 == "iso"} { |
|---|
| 1065 | foreach atom $numberList { |
|---|
| 1066 | if {[atominfo $phase $atom temptype] != "I"} { |
|---|
| 1067 | atominfo $phase $atom temptype set I |
|---|
| 1068 | } |
|---|
| 1069 | } |
|---|
| 1070 | } elseif {$w2 == "aniso"} { |
|---|
| 1071 | foreach atom $numberList { |
|---|
| 1072 | if {[atominfo $phase $atom temptype] == "I"} { |
|---|
| 1073 | atominfo $phase $atom temptype set A |
|---|
| 1074 | } |
|---|
| 1075 | } |
|---|
| 1076 | } else { |
|---|
| 1077 | # get the value |
|---|
| 1078 | set val [$w2.e get] |
|---|
| 1079 | foreach atom $numberList { |
|---|
| 1080 | if {[atominfo $phase $atom temptype] == "I"} { |
|---|
| 1081 | atominfo $phase $atom Uiso set $val |
|---|
| 1082 | } else { |
|---|
| 1083 | atominfo $phase $atom U11 set $val |
|---|
| 1084 | atominfo $phase $atom U22 set $val |
|---|
| 1085 | atominfo $phase $atom U33 set $val |
|---|
| 1086 | atominfo $phase $atom U12 set 0.0 |
|---|
| 1087 | atominfo $phase $atom U13 set 0.0 |
|---|
| 1088 | atominfo $phase $atom U23 set 0.0 |
|---|
| 1089 | } |
|---|
| 1090 | incr expgui(changed) |
|---|
| 1091 | } |
|---|
| 1092 | } |
|---|
| 1093 | DisplayAllAtoms noreset |
|---|
| 1094 | } |
|---|
| 1095 | |
|---|
| 1096 | # confirm and erase atoms |
|---|
| 1097 | proc EraseAtoms {phase numberList w2} { |
|---|
| 1098 | global expgui |
|---|
| 1099 | if {[llength $numberList] <= 0} return |
|---|
| 1100 | # make a list of atoms |
|---|
| 1101 | foreach atom $numberList { |
|---|
| 1102 | append atomlist "\n\t$atom [atominfo $phase $atom label]" |
|---|
| 1103 | } |
|---|
| 1104 | set msg "OK to remove the following [llength $numberList] atoms from phase $phase:$atomlist" |
|---|
| 1105 | set val [MyMessageBox -parent $w2 -type okcancel -icon warning \ |
|---|
| 1106 | -default cancel -title "Confirm Erase" -message $msg] |
|---|
| 1107 | if {$val == "ok"} { |
|---|
| 1108 | foreach atom $numberList { |
|---|
| 1109 | EraseAtom $atom $phase |
|---|
| 1110 | incr expgui(changed) |
|---|
| 1111 | } |
|---|
| 1112 | mapexp |
|---|
| 1113 | DisplayAllAtoms |
|---|
| 1114 | destroy $w2 |
|---|
| 1115 | } |
|---|
| 1116 | } |
|---|
| 1117 | |
|---|
| 1118 | proc ImportPhase {format np} { |
|---|
| 1119 | global expgui |
|---|
| 1120 | foreach item $expgui(extensions_$format) { |
|---|
| 1121 | lappend typelist [list $format $item] |
|---|
| 1122 | } |
|---|
| 1123 | lappend typelist [list "All files" *] |
|---|
| 1124 | set file [tk_getOpenFile -parent $np -filetypes $typelist] |
|---|
| 1125 | if {![file exists $file]} return |
|---|
| 1126 | # read in the file |
|---|
| 1127 | set input [$expgui(proc_$format) $file] |
|---|
| 1128 | catch { |
|---|
| 1129 | $np.bf.b1 config -text "Continue" -command "addphase $np; AddAtomsList" |
|---|
| 1130 | bind $np <Return> "addphase $np; AddAtomsList" |
|---|
| 1131 | } |
|---|
| 1132 | catch { |
|---|
| 1133 | $np.t1 delete 0 end |
|---|
| 1134 | $np.t1 insert end "from $file" |
|---|
| 1135 | } |
|---|
| 1136 | $np.t2 delete 0 end |
|---|
| 1137 | $np.t2 insert end [lindex $input 0] |
|---|
| 1138 | foreach i {.e1a .e1b .e1c .e2a .e2b .e2g} val [lindex $input 1] { |
|---|
| 1139 | $np.f$i delete 0 end |
|---|
| 1140 | $np.f$i insert end $val |
|---|
| 1141 | } |
|---|
| 1142 | set expgui(coordList) [lindex $input 2] |
|---|
| 1143 | } |
|---|
| 1144 | |
|---|
| 1145 | proc ImportAtoms {format top} { |
|---|
| 1146 | global expgui |
|---|
| 1147 | foreach item $expgui(extensions_$format) { |
|---|
| 1148 | lappend typelist [list $format $item] |
|---|
| 1149 | } |
|---|
| 1150 | lappend typelist [list "All files" *] |
|---|
| 1151 | set file [tk_getOpenFile -parent $top -filetypes $typelist] |
|---|
| 1152 | if {![file exists $file]} return |
|---|
| 1153 | # read in the file |
|---|
| 1154 | set input [$expgui(proc_$format) $file] |
|---|
| 1155 | # add atoms to table |
|---|
| 1156 | foreach item [lindex $input 2] { |
|---|
| 1157 | set row [MakeAddAtomsRow $top] |
|---|
| 1158 | set np $top.canvas.fr |
|---|
| 1159 | foreach val $item w {n x y z t o u} { |
|---|
| 1160 | if {$val != ""} { |
|---|
| 1161 | $np.e${row}$w delete 0 end |
|---|
| 1162 | $np.e${row}$w insert end $val |
|---|
| 1163 | } |
|---|
| 1164 | } |
|---|
| 1165 | } |
|---|
| 1166 | } |
|---|
| 1167 | |
|---|
| 1168 | proc AddAtomsList {} { |
|---|
| 1169 | global expgui expmap |
|---|
| 1170 | # find the new phase |
|---|
| 1171 | set phase {} |
|---|
| 1172 | foreach p $expmap(phaselist) { |
|---|
| 1173 | if {[lsearch $expgui(oldphaselist) $p] == -1} { |
|---|
| 1174 | set phase $p |
|---|
| 1175 | break |
|---|
| 1176 | } |
|---|
| 1177 | } |
|---|
| 1178 | if {$phase == ""} return |
|---|
| 1179 | MakeAddAtomsBox $phase $expgui(coordList) |
|---|
| 1180 | } |
|---|
| 1181 | |
|---|
| 1182 | # get the input formats by sourcing files named import_*.tcl |
|---|
| 1183 | proc GetImportFormats {} { |
|---|
| 1184 | global expgui tcl_platform |
|---|
| 1185 | # only needs to be done once |
|---|
| 1186 | if [catch {set expgui(importFormatList)}] { |
|---|
| 1187 | set filelist [glob -nocomplain [file join $expgui(scriptdir) import_*.tcl]] |
|---|
| 1188 | foreach file $filelist { |
|---|
| 1189 | source $file |
|---|
| 1190 | lappend expgui(importFormatList) $description |
|---|
| 1191 | if {$tcl_platform(platform) == "unix"} { |
|---|
| 1192 | set extensions "[string tolower $extensions] [string toupper $extensions]" |
|---|
| 1193 | } |
|---|
| 1194 | set expgui(extensions_$description) $extensions |
|---|
| 1195 | set expgui(proc_$description) $procname |
|---|
| 1196 | } |
|---|
| 1197 | } |
|---|
| 1198 | } |
|---|
| 1199 | |
|---|
| 1200 | proc MakeReplacePhaseBox {} { |
|---|
| 1201 | global expmap expgui tcl_platform |
|---|
| 1202 | |
|---|
| 1203 | set expgui(coordList) {} |
|---|
| 1204 | # ignore the command if no phase is selected |
|---|
| 1205 | foreach p {1 2 3 4 5 6 7 8 9} { |
|---|
| 1206 | if {[lsearch $expmap(phaselist) $expgui(curPhase)] == -1} { |
|---|
| 1207 | return |
|---|
| 1208 | } |
|---|
| 1209 | } |
|---|
| 1210 | |
|---|
| 1211 | set top .newphase |
|---|
| 1212 | catch {destroy $top} |
|---|
| 1213 | toplevel $top |
|---|
| 1214 | |
|---|
| 1215 | grid [label $top.l1 -text "Replacing phase #$expgui(curPhase)" \ |
|---|
| 1216 | -bg yellow -anchor center] -column 0 -columnspan 8 -row 0 -sticky ew |
|---|
| 1217 | grid [label $top.l3a -text "Current Space Group: "] \ |
|---|
| 1218 | -column 0 -row 2 -columnspan 2 -sticky e |
|---|
| 1219 | grid [label $top.l3b -text [phaseinfo $expgui(curPhase) spacegroup]\ |
|---|
| 1220 | -bd 4 -relief groove] \ |
|---|
| 1221 | -column 2 -row 2 -sticky ew |
|---|
| 1222 | grid [label $top.l4 -text "New Space Group: "] \ |
|---|
| 1223 | -column 0 -row 3 -columnspan 2 -sticky e |
|---|
| 1224 | grid [entry $top.t2 -width 12] -column 2 -row 3 -sticky w |
|---|
| 1225 | grid [radiobutton $top.r1 -text "Reenter current atoms"\ |
|---|
| 1226 | -variable expgui(DeleteAllAtoms) -value 0] \ |
|---|
| 1227 | -column 1 -row 4 -columnspan 8 -sticky w |
|---|
| 1228 | grid [radiobutton $top.r2 -text "Delete current atoms" \ |
|---|
| 1229 | -variable expgui(DeleteAllAtoms) -value 1] \ |
|---|
| 1230 | -column 1 -row 5 -columnspan 8 -sticky w |
|---|
| 1231 | |
|---|
| 1232 | grid [frame $top.f -bd 4 -relief groove] \ |
|---|
| 1233 | -column 3 -row 2 -columnspan 3 -rowspan 4 |
|---|
| 1234 | set col -1 |
|---|
| 1235 | foreach i {a b c} { |
|---|
| 1236 | grid [label $top.f.l1$i -text " $i "] -column [incr col] -row 1 |
|---|
| 1237 | grid [entry $top.f.e1$i -width 12] -column [incr col] -row 1 |
|---|
| 1238 | $top.f.e1$i delete 0 end |
|---|
| 1239 | $top.f.e1$i insert 0 [phaseinfo $expgui(curPhase) $i] |
|---|
| 1240 | } |
|---|
| 1241 | set col -1 |
|---|
| 1242 | foreach i {a b g} var {alpha beta gamma} { |
|---|
| 1243 | grid [label $top.f.l2$i -text $i -font symbol] -column [incr col] -row 2 |
|---|
| 1244 | grid [entry $top.f.e2$i -width 12] -column [incr col] -row 2 |
|---|
| 1245 | $top.f.e2$i delete 0 end |
|---|
| 1246 | $top.f.e2$i insert 0 [phaseinfo $expgui(curPhase) $var] |
|---|
| 1247 | } |
|---|
| 1248 | |
|---|
| 1249 | grid [button $top.b1 -text Continue \ |
|---|
| 1250 | -command "replacephase1 $top $expgui(curPhase)"] \ |
|---|
| 1251 | -column 0 -row 6 -sticky w |
|---|
| 1252 | bind $top <Return> "replacephase1 $top $expgui(curPhase)" |
|---|
| 1253 | grid [button $top.b2 -text Cancel \ |
|---|
| 1254 | -command "destroy $top"] -column 1 -row 6 -sticky w |
|---|
| 1255 | |
|---|
| 1256 | # get the input formats if not already defined |
|---|
| 1257 | GetImportFormats |
|---|
| 1258 | if {[llength $expgui(importFormatList)] > 0} { |
|---|
| 1259 | grid [frame $top.fr -bd 4 -relief groove] \ |
|---|
| 1260 | -column 2 -row 6 -columnspan 8 -sticky e |
|---|
| 1261 | grid [button $top.fr.b3 -text "Import phase from: " \ |
|---|
| 1262 | -command "ImportPhase \$expgui(importFormat) $top"] \ |
|---|
| 1263 | -column 0 -row 0 -sticky e |
|---|
| 1264 | eval tk_optionMenu $top.fr.b4 expgui(importFormat) \ |
|---|
| 1265 | $expgui(importFormatList) |
|---|
| 1266 | grid $top.fr.b4 -column 1 -row 0 -sticky w |
|---|
| 1267 | grid rowconfig $top.fr 0 -pad 10 |
|---|
| 1268 | grid columnconfig $top.fr 0 -pad 10 |
|---|
| 1269 | grid columnconfig $top.fr 1 -pad 10 |
|---|
| 1270 | grid columnconfig $top 4 -weight 1 |
|---|
| 1271 | } |
|---|
| 1272 | |
|---|
| 1273 | wm title $top "Replace phase $expgui(curPhase)" |
|---|
| 1274 | |
|---|
| 1275 | # grab focus, etc. |
|---|
| 1276 | putontop $top |
|---|
| 1277 | |
|---|
| 1278 | tkwait window $top |
|---|
| 1279 | |
|---|
| 1280 | # fix focus... |
|---|
| 1281 | afterputontop |
|---|
| 1282 | } |
|---|
| 1283 | |
|---|
| 1284 | proc replacephase1 {top phase} { |
|---|
| 1285 | # validate cell & space group & save to pass |
|---|
| 1286 | global expgui expmap |
|---|
| 1287 | set expgui(SetAddAtomsScroll) 0 |
|---|
| 1288 | # validate the input |
|---|
| 1289 | set err {} |
|---|
| 1290 | set spg [$top.t2 get] |
|---|
| 1291 | if {[string trim $spg] == ""} { |
|---|
| 1292 | append err " Space group cannot be blank\n" |
|---|
| 1293 | } |
|---|
| 1294 | set cell {} |
|---|
| 1295 | foreach i {a b c a b g} lbl {a b c alpha beta gamma} n {1 1 1 2 2 2} { |
|---|
| 1296 | set $lbl [$top.f.e${n}$i get] |
|---|
| 1297 | if {[string trim [set $lbl]] == ""} { |
|---|
| 1298 | append err " $lbl cannot be blank\n" |
|---|
| 1299 | } elseif {[catch {expr [set $lbl]}]} { |
|---|
| 1300 | append err " [set $lbl] is not valid for $lbl\n" |
|---|
| 1301 | } |
|---|
| 1302 | lappend cell [set $lbl] |
|---|
| 1303 | } |
|---|
| 1304 | |
|---|
| 1305 | if {$err != ""} { |
|---|
| 1306 | tk_dialog .phaseerr "Replace Phase Error" \ |
|---|
| 1307 | "The following error(s) were found in your input:\n$err" \ |
|---|
| 1308 | error 0 "OK" |
|---|
| 1309 | return |
|---|
| 1310 | } |
|---|
| 1311 | |
|---|
| 1312 | # check the space group |
|---|
| 1313 | set fp [open spg.in w] |
|---|
| 1314 | puts $fp "N" |
|---|
| 1315 | puts $fp "N" |
|---|
| 1316 | puts $fp $spg |
|---|
| 1317 | puts $fp "Q" |
|---|
| 1318 | close $fp |
|---|
| 1319 | global tcl_platform |
|---|
| 1320 | catch { |
|---|
| 1321 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 1322 | exec [file join $expgui(gsasexe) spcgroup.exe] < spg.in >& spg.out |
|---|
| 1323 | } else { |
|---|
| 1324 | exec [file join $expgui(gsasexe) spcgroup] < spg.in >& spg.out |
|---|
| 1325 | } |
|---|
| 1326 | } |
|---|
| 1327 | set fp [open spg.out r] |
|---|
| 1328 | set out [read $fp] |
|---|
| 1329 | close $fp |
|---|
| 1330 | # attempt to parse out the output (fix up if parse did not work) |
|---|
| 1331 | if {[regexp "space group symbol.*>(.*)Enter a new space group symbol" \ |
|---|
| 1332 | $out a b ] != 1} {set b $out} |
|---|
| 1333 | if {[string first Error $b] != -1} { |
|---|
| 1334 | # got an error, show it |
|---|
| 1335 | ShowBigMessage \ |
|---|
| 1336 | $top.error \ |
|---|
| 1337 | "Error processing space group\nReview error message below" \ |
|---|
| 1338 | $b |
|---|
| 1339 | return |
|---|
| 1340 | } else { |
|---|
| 1341 | # show the result and confirm |
|---|
| 1342 | set opt [ShowBigMessage \ |
|---|
| 1343 | $top.check \ |
|---|
| 1344 | "Check the symmetry operators in the output below" \ |
|---|
| 1345 | $b \ |
|---|
| 1346 | {Continue Redo} ] |
|---|
| 1347 | if {$opt > 1} return |
|---|
| 1348 | } |
|---|
| 1349 | file delete spg.in spg.out |
|---|
| 1350 | # draw coordinates box |
|---|
| 1351 | eval destroy [winfo children $top] |
|---|
| 1352 | grid [label $top.l1 -relief groove -bd 4 -anchor center\ |
|---|
| 1353 | -text "Atom list for phase #$phase"] \ |
|---|
| 1354 | -column 0 -row 0 \ |
|---|
| 1355 | -sticky we -columnspan 10 |
|---|
| 1356 | grid [canvas $top.canvas \ |
|---|
| 1357 | -scrollregion {0 0 5000 500} -width 0 -height 250 \ |
|---|
| 1358 | -yscrollcommand "$top.scroll set"] \ |
|---|
| 1359 | -column 0 -row 2 -columnspan 4 -sticky nsew |
|---|
| 1360 | grid columnconfigure $top 3 -weight 1 |
|---|
| 1361 | grid rowconfigure $top 2 -weight 1 |
|---|
| 1362 | grid rowconfigure $top 1 -pad 5 |
|---|
| 1363 | scrollbar $top.scroll \ |
|---|
| 1364 | -command "$top.canvas yview" |
|---|
| 1365 | frame $top.canvas.fr |
|---|
| 1366 | $top.canvas create window 0 0 -anchor nw -window $top.canvas.fr |
|---|
| 1367 | |
|---|
| 1368 | set np $top.canvas.fr |
|---|
| 1369 | set row 0 |
|---|
| 1370 | set col 0 |
|---|
| 1371 | foreach i {Atom\ntype Name x y z Occ Uiso Use} { |
|---|
| 1372 | grid [label $np.l_${row}$i -text $i] -column [incr col] -row $row |
|---|
| 1373 | } |
|---|
| 1374 | |
|---|
| 1375 | # add the old atoms, if appropriate |
|---|
| 1376 | if {!$expgui(DeleteAllAtoms)} { |
|---|
| 1377 | # loop over all atoms |
|---|
| 1378 | foreach atom $expmap(atomlist_$phase) { |
|---|
| 1379 | set row [MakeAddAtomsRow $top] |
|---|
| 1380 | # add all atoms in the current phase to the list |
|---|
| 1381 | foreach w {n x y z t o} var {label x y z type frac} { |
|---|
| 1382 | $np.e${row}$w delete 0 end |
|---|
| 1383 | $np.e${row}$w insert end [atominfo $phase $atom $var] |
|---|
| 1384 | } |
|---|
| 1385 | $np.e${row}u delete 0 end |
|---|
| 1386 | if {[atominfo $phase $atom temptype] == "I"} { |
|---|
| 1387 | $np.e${row}u insert end [atominfo $phase $atom Uiso] |
|---|
| 1388 | } else { |
|---|
| 1389 | $np.e${row}u insert end [expr ( \ |
|---|
| 1390 | [atominfo $phase $atom U11] + \ |
|---|
| 1391 | [atominfo $phase $atom U22] + \ |
|---|
| 1392 | [atominfo $phase $atom U33]) / 3.] |
|---|
| 1393 | } |
|---|
| 1394 | } |
|---|
| 1395 | } |
|---|
| 1396 | |
|---|
| 1397 | # add coordinates that have been read in, if any |
|---|
| 1398 | foreach item $expgui(coordList) { |
|---|
| 1399 | set row [MakeAddAtomsRow $top] |
|---|
| 1400 | foreach val $item w {n x y z t o u} { |
|---|
| 1401 | if {$val != ""} { |
|---|
| 1402 | $np.e${row}$w delete 0 end |
|---|
| 1403 | $np.e${row}$w insert end $val |
|---|
| 1404 | } |
|---|
| 1405 | } |
|---|
| 1406 | } |
|---|
| 1407 | # a blank spot in the table |
|---|
| 1408 | MakeAddAtomsRow $top |
|---|
| 1409 | |
|---|
| 1410 | bind $top <Configure> "SetAddAtomsScroll $top" |
|---|
| 1411 | grid rowconfigure $top 3 -min 10 |
|---|
| 1412 | grid [button $top.b1 -text "Continue"\ |
|---|
| 1413 | -command "replacephase2 $phase $top [list $spg] [list $cell]"] \ |
|---|
| 1414 | -column 0 -row 5 -sticky w |
|---|
| 1415 | bind $top <Return> "replacephase2 $phase $top [list $spg] [list $cell]" |
|---|
| 1416 | grid [button $top.b2 -text Cancel \ |
|---|
| 1417 | -command "destroy $top"] -column 1 -row 5 -sticky w |
|---|
| 1418 | if {[llength $expgui(importFormatList)] > 0} { |
|---|
| 1419 | grid [frame $top.fr -bd 4 -relief groove] \ |
|---|
| 1420 | -column 3 -row 5 -columnspan 2 -sticky e |
|---|
| 1421 | grid [button $top.fr.b3 -text "Import atoms from: " \ |
|---|
| 1422 | -command "ImportAtoms \$expgui(importFormat) $top"] \ |
|---|
| 1423 | -column 0 -row 0 -sticky e |
|---|
| 1424 | eval tk_optionMenu $top.fr.b4 expgui(importFormat) \ |
|---|
| 1425 | $expgui(importFormatList) |
|---|
| 1426 | grid $top.fr.b4 -column 1 -row 0 -sticky w |
|---|
| 1427 | grid rowconfig $top.fr 0 -pad 10 |
|---|
| 1428 | grid columnconfig $top.fr 0 -pad 10 |
|---|
| 1429 | grid columnconfig $top.fr 1 -pad 10 |
|---|
| 1430 | } |
|---|
| 1431 | |
|---|
| 1432 | grid [button $top.b3 -text "More atom boxes" \ |
|---|
| 1433 | -command "MakeAddAtomsRow $top"] -column 3 \ |
|---|
| 1434 | -columnspan 2 -row 4 -sticky e |
|---|
| 1435 | |
|---|
| 1436 | wm title $top "Replacing phase: Enter atoms" |
|---|
| 1437 | SetAddAtomsScroll $top |
|---|
| 1438 | |
|---|
| 1439 | # fix focus... |
|---|
| 1440 | afterputontop |
|---|
| 1441 | # grab focus, etc. |
|---|
| 1442 | putontop $top |
|---|
| 1443 | } |
|---|
| 1444 | |
|---|
| 1445 | proc replacephase2 {phase top spg cell} { |
|---|
| 1446 | global expgui expmap env |
|---|
| 1447 | # validate coordinates |
|---|
| 1448 | set np $top.canvas.fr |
|---|
| 1449 | set row 0 |
|---|
| 1450 | # loop over the defined rows |
|---|
| 1451 | set err {} |
|---|
| 1452 | set atomlist {} |
|---|
| 1453 | while {![catch {grid info $np.e[incr row]t}]} { |
|---|
| 1454 | if !{$expgui(UseAtom$row)} continue |
|---|
| 1455 | # ignore blank entries |
|---|
| 1456 | set line {} |
|---|
| 1457 | foreach i {t x y z} { |
|---|
| 1458 | append line [string trim [$np.e${row}$i get]] |
|---|
| 1459 | } |
|---|
| 1460 | if {$line == ""} continue |
|---|
| 1461 | # validate the input |
|---|
| 1462 | if {[set type [string trim [$np.e${row}t get]]] == ""} { |
|---|
| 1463 | append err " line $row: No atom type specified\n" |
|---|
| 1464 | } |
|---|
| 1465 | set name [string trim [$np.e${row}n get]] |
|---|
| 1466 | if {$name == "(default)"} {set name "/"} |
|---|
| 1467 | if {$name == ""} {set name "/"} |
|---|
| 1468 | foreach i {x y z o u} n {x y z Occ Uiso} { |
|---|
| 1469 | if {[set $i [string trim [$np.e${row}$i get]]] == ""} { |
|---|
| 1470 | append err " line $row: No value specified for $n\n" |
|---|
| 1471 | } elseif {[catch {expr [set $i]}]} { |
|---|
| 1472 | append err " line $row: The value for $n is invalid\n" |
|---|
| 1473 | } |
|---|
| 1474 | } |
|---|
| 1475 | lappend atomlist "$type $x $y $z $o $name I $u" |
|---|
| 1476 | } |
|---|
| 1477 | if {$err != ""} { |
|---|
| 1478 | MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top |
|---|
| 1479 | return |
|---|
| 1480 | } |
|---|
| 1481 | if {[llength $atomlist] == 0} { |
|---|
| 1482 | MyMessageBox -icon warning -message "No atoms to load!" -parent $top |
|---|
| 1483 | return |
|---|
| 1484 | } |
|---|
| 1485 | |
|---|
| 1486 | pleasewait "updating phase" |
|---|
| 1487 | # replace spacegroup and cell |
|---|
| 1488 | phaseinfo $phase spacegroup set $spg |
|---|
| 1489 | foreach val $cell var {a b c alpha beta gamma} { |
|---|
| 1490 | phaseinfo $phase $var set $val |
|---|
| 1491 | } |
|---|
| 1492 | # delete all atoms |
|---|
| 1493 | foreach i $expmap(atomlist_$phase) { |
|---|
| 1494 | EraseAtom $i $phase |
|---|
| 1495 | } |
|---|
| 1496 | incr expgui(changed) 8 |
|---|
| 1497 | # write new atoms from table as input to exptool |
|---|
| 1498 | set fp [open exptool.in w] |
|---|
| 1499 | puts $fp "A" |
|---|
| 1500 | puts $fp $phase |
|---|
| 1501 | # number of atoms |
|---|
| 1502 | puts $fp [llength $atomlist] |
|---|
| 1503 | foreach atomline $atomlist { |
|---|
| 1504 | puts $fp $atomline |
|---|
| 1505 | } |
|---|
| 1506 | close $fp |
|---|
| 1507 | # needed in UNIX |
|---|
| 1508 | set env(ATOMDATA) [file join $expgui(gsasdir) data atmdata.dat] |
|---|
| 1509 | # needed in Windows |
|---|
| 1510 | set env(GSAS) [file nativename $expgui(gsasdir)] |
|---|
| 1511 | |
|---|
| 1512 | global tcl_platform |
|---|
| 1513 | # Save the current exp file |
|---|
| 1514 | savearchiveexp |
|---|
| 1515 | # disable the file changed monitor |
|---|
| 1516 | set expgui(expModifiedLast) 0 |
|---|
| 1517 | set expnam [file root [file tail $expgui(expfile)]] |
|---|
| 1518 | catch { |
|---|
| 1519 | if {$tcl_platform(platform) == "windows"} { |
|---|
| 1520 | exec [file join $expgui(gsasexe) exptool.exe] $expnam \ |
|---|
| 1521 | < exptool.in >& exptool.out |
|---|
| 1522 | } else { |
|---|
| 1523 | exec [file join $expgui(gsasexe) exptool] $expnam \ |
|---|
| 1524 | < exptool.in >& exptool.out |
|---|
| 1525 | } |
|---|
| 1526 | } errmsg |
|---|
| 1527 | # load the revised exp file |
|---|
| 1528 | loadexp $expgui(expfile) |
|---|
| 1529 | set fp [open exptool.out r] |
|---|
| 1530 | set out [read $fp] |
|---|
| 1531 | close $fp |
|---|
| 1532 | if {$errmsg != ""} { |
|---|
| 1533 | append errmsg "\n" $out |
|---|
| 1534 | } else { |
|---|
| 1535 | set errmsg $out |
|---|
| 1536 | } |
|---|
| 1537 | donewait |
|---|
| 1538 | ShowBigMessage \ |
|---|
| 1539 | $top \ |
|---|
| 1540 | "Please review the result from adding the atom(s)" \ |
|---|
| 1541 | $errmsg |
|---|
| 1542 | file delete exptool.in exptool.out |
|---|
| 1543 | destroy $top |
|---|
| 1544 | } |
|---|
| 1545 | |
|---|
