Changeset 1249 for trunk


Ignore:
Timestamp:
Mar 7, 2014 1:17:17 PM (7 years ago)
Author:
toby
Message:

minor addatoms fixes

Location:
trunk
Files:
1 added
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/addcmds.tcl

    r1232 r1249  
    17411741            if {[lsearch $expgui(atmtypelist) [string toupper $type]] == -1} {
    17421742                if {[lsearch $expgui(magtypelist) [string toupper $type]] == -1} {
    1743                     append err "  line $row: Atom type $type is not defined in GSAS.\n\n"
     1743                    append err "  line $row: Atom type $type is not defined in GSAS"
     1744                    set sym2 [string range [string toupper $type] 0 1]
     1745                    set sym1 [string range [string toupper $type] 0 0]
     1746                    if {[lsearch $expgui(atmtypelist) $sym2] != -1} {
     1747                        $np.e${row}t delete 0 end
     1748                        $np.e${row}t insert 0 $sym2
     1749                        append err "; changed to $sym2.\n\n"
     1750                    } elseif {[lsearch $expgui(atmtypelist) $sym2] != -1} {
     1751                        $np.e${row}t delete 0 end
     1752                        $np.e${row}t insert 0 $sym1
     1753                        append err "; changed to $sym1.\n\n"
     1754                    } else {
     1755                        append err ".\n\n"
     1756                    }
    17441757                } else {
    17451758                    append err "  line $row: Atom type $type is not defined for x-rays in GSAS, but is defined for magnetic/nuclear scattering. If you want to use this symbol choose a different type here and change it later in EXPEDT.\n\n"
     
    17601773    }
    17611774    if {$err != ""} {
    1762         MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top
     1775        MyMessageBox -icon warning -message "Note Errors:\n\n$err" -parent $top
    17631776        return {}
    17641777    }
     
    18091822    set expgui(exptoolout) [read $fp]
    18101823    close $fp
    1811     catch {file delete exptool.in exptool.out}
    18121824    if {[llength $oldatomlist] == [llength $expmap(atomlist_$phase))]} {
    18131825        set err 1
    18141826        if {$errmsg == ""} {set errmsg "No atom(s) added"}
    1815     }
     1827    } elseif {! $::expgui(debug)} {
     1828        catch {file delete exptool.in exptool.out}
     1829    }
     1830    return $errmsg
    18161831}
    18171832
     
    22192234        $np.t2 insert end $spg
    22202235        if {$msg != ""} {append msg " "}
    2221         append msg "Warning: this space group is not a standard setting. It may be correct, but check it carefully."
     2236        append msg "Warning: this space group ($spg) is not recognized as standard short H-M name. It may be correct, but check it carefully."
    22222237    } else {
    22232238        $np.t2 insert end $nspg
     
    22292244    if {$msg != ""} {
    22302245        catch {destroy $np.msg}
    2231         grid [label $np.msg -text $msg -fg red -anchor center -bd 4 -relief raised -wraplength 60] \
     2246        grid [label $np.msg -text $msg -fg red -anchor center -bd 4 -relief raised -wraplength 400] \
    22322247                -column 0 -columnspan 99 -row 20 -sticky ew
    22332248    }
     
    26412656        append warn "Note that this space group ($spg) has both Origin 1 and Origin 2 settings. Origin 2 must be used in GSAS. Please check atom multiplicities (or use the Results/composition command) to verify you have the correct origin setting. Note that the Xform Atoms/Xform Origin 1 to Origin 2 button can be used to correct this.\n"
    26422657    } elseif {[CheckSpg $spg] == ""} {
    2643         append warn "Note that this space group is not a standard setting. It still may be correct as input or may have a typographic error. Please confirm that the computed density is in the expected range and that atoms have the correct site multiplicities."
     2658        append warn "Note that this space group is not found as a standard short Hermann–Mauguin name. It still may be correct as input or might not be what you want. After inputting atoms, confirm that the computed density is in the expected range and that atoms have the correct site multiplicities."
    26442659    }
    26452660    if {$warn != ""} {
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