[84] | 1 | # $Id: gsasmenu.tcl 930 2009-12-04 23:14:35Z toby $ |
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[18] | 2 | # $Revision: 930 $ $Date: 2009-12-04 23:14:35 +0000 (Fri, 04 Dec 2009) $ |
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| 3 | # menu information for GSAS programs |
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| 4 | |
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| 5 | # menu items to be created (N.B. File, Options & Help already exist) |
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[911] | 6 | set expgui(menunames) {Powder Xtal Graphs Results Calc Macro Import/Export} |
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[18] | 7 | |
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| 8 | # contents of each menu |
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| 9 | array set expgui_menulist { |
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| 10 | file { |
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[122] | 11 | EraseHistory |
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[18] | 12 | convert |
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| 13 | dlst |
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| 14 | } |
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| 15 | option { |
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| 16 | {liveplot_options} |
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| 17 | } |
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| 18 | powder { |
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| 19 | expedt |
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| 20 | powpref |
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| 21 | genles |
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| 22 | powplot |
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| 23 | rawplot |
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| 24 | fitspec |
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[397] | 25 | bkgedit |
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[430] | 26 | excledt |
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[700] | 27 | instedit |
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[872] | 28 | seqgsas |
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[877] | 29 | mustrplot |
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[18] | 30 | } |
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| 31 | xtal { |
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| 32 | expedt |
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| 33 | genles |
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[251] | 34 | cad4rd |
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| 35 | p3r3data |
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| 36 | sxtldata |
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[18] | 37 | scabs |
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| 38 | scmerge |
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| 39 | } |
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| 40 | graphs { |
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| 41 | forplot |
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| 42 | polfplot |
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| 43 | powplot |
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| 44 | ortep |
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| 45 | rawplot |
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| 46 | fourier |
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| 47 | forsrh |
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[880] | 48 | gsas2map |
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[18] | 49 | liveplot |
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[51] | 50 | vrstplot |
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[18] | 51 | widplt |
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[541] | 52 | absplt |
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[872] | 53 | seqplot |
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[879] | 54 | mustrplot |
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[18] | 55 | } |
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| 56 | calc { |
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| 57 | cllchg |
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[872] | 58 | composition |
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[18] | 59 | fprime |
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| 60 | hklgen |
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| 61 | rducll |
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| 62 | spcgroup |
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[872] | 63 | seqgsas |
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| 64 | seqplot |
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[18] | 65 | unimol |
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| 66 | } |
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| 67 | import/export { |
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| 68 | hklsort |
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| 69 | pubtable |
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| 70 | convert |
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| 71 | cad4rd |
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| 72 | dbwscnv |
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| 73 | x17bcnv |
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| 74 | p3r3data |
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| 75 | sxtldata |
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[541] | 76 | gsas2pdb |
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| 77 | ref2asc |
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| 78 | ref2bin |
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[880] | 79 | gsas2map |
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[18] | 80 | } |
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| 81 | results { |
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| 82 | bijcalc |
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| 83 | disagl |
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| 84 | reflist |
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| 85 | geometry |
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| 86 | hstdmp |
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| 87 | istats |
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| 88 | rcalc |
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| 89 | composition |
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| 90 | lstview |
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[541] | 91 | ramafit |
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[872] | 92 | seqplot |
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[18] | 93 | } |
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| 94 | } |
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| 95 | |
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| 96 | array set expgui_cmdlist { |
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| 97 | |
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| 98 | Save {- { |
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| 99 | Saves modifications to the current experiment file to disk} |
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| 100 | } |
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| 101 | |
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| 102 | {Save As} {- { |
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| 103 | Saves modifications to the current experiment file to disk |
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| 104 | under a new file name } |
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| 105 | } |
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| 106 | |
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| 107 | {Reread .EXP file} {- { |
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| 108 | Reread the last saved version of the experiment file from disk. |
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| 109 | |
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| 110 | This causes any unsaved changes to be lost.} |
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| 111 | } |
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| 112 | |
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| 113 | {Sort atoms by} {- { |
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| 114 | Determines the order that atoms are displayed on the "Phase" page |
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| 115 | Atoms may be displayed sorted by atom number, atom type, |
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| 116 | or by x, y or z} |
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| 117 | } |
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| 118 | |
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| 119 | {Sort histograms by} {- { |
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| 120 | Determines the order that histograms are displayed on the |
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| 121 | Histogram, Scaling and Profile pages |
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| 122 | |
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| 123 | Histograms may be sorted by histogram number, histogram type, |
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| 124 | original bank number, or diffraction angle/wavelength} |
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| 125 | } |
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| 126 | |
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[23] | 127 | {Multiple hist. selection} {- { |
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| 128 | When this mode is off, it is possible to modify parameters |
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[18] | 129 | and refinement flags for only a single histogram. For other settings, |
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[23] | 130 | it is possible to modify parameters and flags for groups of |
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[18] | 131 | histograms (see help for Mouse actions). |
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| 132 | |
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| 133 | It does not make sense, however, to globally modify |
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[110] | 134 | instrument-related parameters and flags for histograms of different |
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| 135 | types (e.g. TOF, CW Neutron,...). So if all histogram types can |
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| 136 | be selected, the Histogram and Profile pages are disabled. If the |
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| 137 | multiple histogram selection is set to TOF, CW Neutron,... |
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| 138 | it is possible to modify Histogram and Profile parameters for |
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| 139 | groups of similar type histograms. |
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| 140 | |
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| 141 | Note that profile terms may also be grouped together when more than |
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| 142 | one phase has the same profile function, or may not be grouped |
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| 143 | together, depending on the "Group Phases Together" option.} |
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[18] | 144 | } |
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| 145 | |
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| 146 | {Mouse actions} {- { |
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[23] | 147 | A range of atoms or (in multiple selection mode) histograms may be |
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[18] | 148 | selected by dragging (holding down) the left mouse button. It is also |
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| 149 | possible to select a range by using the Shift key with the |
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| 150 | left mouse button. To select or deselect individual entries, use the |
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| 151 | Control key with the left mouse button. The right mouse button selects |
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| 152 | all entries.} |
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| 153 | } |
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| 154 | |
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| 155 | expnam {readnewexp { |
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[31] | 156 | Select an existing or new GSAS experiment to be used} |
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[18] | 157 | } |
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| 158 | |
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| 159 | {archive EXP} {- { |
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| 160 | Toggles archiving of .EXP files. When on, files are |
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| 161 | saved prior to each save or run of expedt in a file named |
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| 162 | |
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[469] | 163 | <expnam>.Oxx where xx = 01, 02... FF} |
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[18] | 164 | } |
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| 165 | |
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| 166 | showhelp {showhelp { |
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| 167 | Show the help information for commands and actions} |
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| 168 | } |
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| 169 | |
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| 170 | powpref {{runGSASwEXP $cmd} { |
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| 171 | Powder data preparation} |
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[149] | 172 | {-underline 0} |
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[18] | 173 | } |
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| 174 | |
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| 175 | bijcalc {{runGSASwEXP $cmd} { |
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| 176 | Thermal parameter analysis} |
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| 177 | } |
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| 178 | |
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[361] | 179 | powplot {{runGSASwEXP $cmd 1} { |
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[18] | 180 | Display powder patterns} |
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| 181 | } |
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| 182 | |
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| 183 | cllchg {{runGSASwEXP $cmd} { |
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| 184 | Transform unit cell} |
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| 185 | } |
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| 186 | |
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| 187 | expedt {{runGSASwEXP $cmd} { |
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| 188 | Run GSAS experiment editor} |
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[137] | 189 | {-underline 0} |
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[18] | 190 | } |
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| 191 | |
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| 192 | genles {{runGSASwEXP $cmd} { |
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| 193 | Run General Least Squares program} |
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[137] | 194 | {-underline 0} |
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[18] | 195 | } |
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| 196 | |
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[137] | 197 | disagl {rundisagl { |
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[18] | 198 | Distance/angle calculations} |
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| 199 | } |
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| 200 | |
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| 201 | forplot {{runGSASwEXP $cmd} { |
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[27] | 202 | Display Fourier maps (set Fourier options in EXPEDT |
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| 203 | and then compute with FOURIER)} |
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[18] | 204 | } |
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| 205 | |
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| 206 | hstdmp {{runGSASwEXP $cmd} { |
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| 207 | List powder histogram data} |
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| 208 | } |
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| 209 | |
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| 210 | cad4rd {{runGSASwEXP $cmd} { |
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| 211 | Prepare CAD4 single crystal data} |
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| 212 | } |
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| 213 | |
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| 214 | fourier {{runGSASwEXP $cmd} { |
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| 215 | Generate Fourier map} |
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| 216 | } |
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| 217 | |
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[880] | 218 | gsas2map {{runGSASwEXP $cmd} { |
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| 219 | Export GSAS Fourier maps in other formats} |
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| 220 | } |
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| 221 | |
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[18] | 222 | geometry {{runGSASwEXP $cmd} { |
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| 223 | Molecular geometry calculations} |
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| 224 | } |
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| 225 | |
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| 226 | ortep {{runGSASwEXP $cmd} { |
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| 227 | Draw crystal structure} |
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| 228 | } |
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| 229 | |
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| 230 | rawplot {{runGSASprog $cmd} { |
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| 231 | Plot powder data} |
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| 232 | } |
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| 233 | |
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| 234 | |
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| 235 | p3r3data {{runGSASwEXP $cmd} { |
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[27] | 236 | Prepare Siemens/Brucker P3R3 single crystal data} |
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[18] | 237 | } |
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| 238 | |
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| 239 | forsrh {{runGSASwEXP $cmd} { |
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[27] | 240 | Search Fourier map for peaks} |
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[18] | 241 | } |
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| 242 | |
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| 243 | hklsort {{runGSASwEXP $cmd} { |
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| 244 | Prepare HKL tables} |
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| 245 | } |
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| 246 | |
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| 247 | polfplot {{runGSASwEXP $cmd} { |
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| 248 | Display polefigures} |
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| 249 | } |
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| 250 | |
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| 251 | rducll {{runGSASprog $cmd} { |
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| 252 | Unit cell reduction} |
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| 253 | } |
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| 254 | |
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| 255 | sxtldata {{runGSASwEXP $cmd} { |
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| 256 | Prepare generic single crystal data} |
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| 257 | } |
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| 258 | |
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| 259 | scabs {{runGSASwEXP $cmd} { |
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| 260 | Single crystal absorption} |
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| 261 | } |
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| 262 | |
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| 263 | istats {{runGSASwEXP $cmd} { |
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| 264 | HKL Intensity statistics} |
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| 265 | } |
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| 266 | |
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| 267 | reflist {{runGSASwEXP $cmd} { |
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| 268 | List reflection data} |
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| 269 | } |
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| 270 | |
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| 271 | scmerge {{runGSASwEXP $cmd} { |
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| 272 | Sort and merge single crystal data} |
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| 273 | } |
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| 274 | |
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| 275 | pubtable {{runGSASwEXP $cmd} { |
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| 276 | Prepare atom parameter tables} |
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| 277 | } |
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| 278 | |
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| 279 | spcgroup {{runGSASprog $cmd} { |
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| 280 | Space group symbol interpreter} |
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| 281 | } |
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| 282 | |
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| 283 | rcalc {{runGSASwEXP $cmd} { |
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| 284 | Compute reflection resuduals} |
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| 285 | } |
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| 286 | |
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| 287 | unimol {{runGSASwEXP $cmd} { |
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| 288 | Unique molecule assembler} |
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| 289 | } |
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| 290 | |
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| 291 | gsas2cif {{runGSASwEXP $cmd} { |
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| 292 | Prepare IUCr crystallographic information (CIF) file} |
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| 293 | } |
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| 294 | |
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[101] | 295 | vrstplot {{runGSASwEXP $cmd} { |
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[54] | 296 | Create a "virtual reality" (.wrl) plot file} |
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[51] | 297 | } |
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| 298 | |
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[18] | 299 | fitspec {{runGSASprog $cmd} { |
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| 300 | Fit a TOF vanadium scattering spectrum} |
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| 301 | } |
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| 302 | |
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| 303 | fprime {{runGSASprog $cmd} { |
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| 304 | Compute f, f', f'' and mu/rho for an element for a range of x-ray wavelengths} |
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| 305 | } |
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| 306 | |
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| 307 | dbwscnv {{runGSASprog $cmd} { |
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[27] | 308 | Convert a powder diffraction data file from DBWS format} |
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[18] | 309 | } |
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| 310 | |
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| 311 | x17bcnv {{runGSASprog $cmd} { |
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| 312 | Convert an energy dispersive diffractogram data file from NSLS X17b} |
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| 313 | } |
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[541] | 314 | gsas2pdb {{runGSASprog $cmd} { |
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| 315 | Import (using GSAS2PDB & EXPEDT) and export coordinates (for |
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| 316 | macromolecular phases) to/from Protein Data Base files.} |
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| 317 | } |
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| 318 | ramafit {{runGSASprog $cmd} { |
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| 319 | Fits torsion angle distributions, particularly in peptide chains, |
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| 320 | for use in restraints.} |
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| 321 | } |
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| 322 | ref2asc {{runGSASprog $cmd} { |
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| 323 | Exports a GSAS reflection file to ASCII for use in non-GSAS programs} |
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| 324 | } |
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| 325 | ref2bin {{runGSASprog $cmd} { |
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| 326 | Imports an ASCII reflection file to the GSAS binary format.} |
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| 327 | } |
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[872] | 328 | seqgsas {{runGSASwEXP $cmd} { |
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| 329 | Run a set of sequential GSAS refinements} |
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| 330 | } |
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| 331 | seqplot {{runGSASwEXP $cmd} { |
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| 332 | Plot results from set of sequential GSAS refinements} |
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| 333 | } |
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[877] | 334 | mustrplot {{runGSASwEXP $cmd} { |
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| 335 | Create surface plot (display in GNUPLOT) showing effect of |
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| 336 | Stephens microstrain model} |
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| 337 | } |
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[872] | 338 | |
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[58] | 339 | composition {{composition} { |
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| 340 | Compute the unit cell and asymmetric unit contents for each phase |
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| 341 | taking occupancies and site multiplicities into account} |
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| 342 | } |
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| 343 | |
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| 344 | exp2xtl {{exp2xtl} { |
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| 345 | Save coordinates for a phase in an MSI xtl format file} |
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| 346 | } |
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| 347 | |
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[18] | 348 | liveplot {{liveplot} { |
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| 349 | Create a plot of powder data (automatically updated) } |
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| 350 | } |
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| 351 | |
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[397] | 352 | bkgedit {{bkgedit} { |
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| 353 | Fit background function to fixed background points} |
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| 354 | } |
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[430] | 355 | excledt {{excledit} { |
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| 356 | Edit data limits and excluded data regions} |
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| 357 | } |
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[700] | 358 | instedit {{EditInstFile} { |
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| 359 | Edit an instrument parameter file} |
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| 360 | } |
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[397] | 361 | |
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[18] | 362 | {liveplot_options} {liveplotopt { |
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[27] | 363 | Used to set options for liveplot, for example, the |
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| 364 | histogram to be plotted} |
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[18] | 365 | } |
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| 366 | |
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[31] | 367 | convert {convfile { |
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[18] | 368 | Convert a standard ASCII file to the direct access format used by GSAS (and for UNIX, the reverse)} |
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| 369 | } |
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| 370 | |
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| 371 | lstview {lstview { |
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| 372 | Create a box with scrollbars containing the current .LST file} |
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| 373 | } |
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| 374 | |
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| 375 | widplt {widplt { |
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| 376 | Displays the FWHM as a function of Q, 2Theta,... for UVWXY values input or read from an EXP file} |
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| 377 | } |
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[541] | 378 | absplt {"widplt absplt" { |
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| 379 | Displays the intensity loss (1/Absorption Correction) Q, 2Theta,... for parameter values read from an EXP file} |
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| 380 | } |
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[18] | 381 | |
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[27] | 382 | "Override backspace" {- { |
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| 383 | This option is available in UNIX only, as there are different |
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| 384 | ways that backspace can be implemented. When option is set |
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| 385 | as "On," the backspace key is overridden to send a "delete" |
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| 386 | character. If backspace does not work in a program such as |
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| 387 | EXPEDT, change try the other setting for this option.} |
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| 388 | } |
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[31] | 389 | SaveOptions {- { |
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| 390 | Save the current values for "Override backspace", |
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[700] | 391 | "Sort atoms by", "Sort histograms by" and "archive EXP", etc. |
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| 392 | in ~/.gsas_config (c:\gsas.config)} |
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[31] | 393 | } |
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[122] | 394 | EraseHistory {DeleteHistoryRecords { |
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| 395 | Delete all but a selected number of history records; note that |
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| 396 | this speeds EXPGUI somewhat. Since the largest number for a |
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| 397 | history record is 999, the default is to also renumber the |
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| 398 | records starting with 1} |
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| 399 | } |
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[27] | 400 | exit {- { |
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| 401 | Exit EXPGUI} |
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| 402 | } |
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[18] | 403 | } |
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| 404 | |
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[541] | 405 | # this defines the button bar contents |
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[18] | 406 | set expgui(buttonlist) { |
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| 407 | expnam |
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| 408 | expedt |
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| 409 | genles |
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| 410 | powpref |
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| 411 | powplot |
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| 412 | lstview |
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| 413 | liveplot |
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| 414 | } |
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