Changeset 538
- Timestamp:
- Dec 4, 2009 5:07:51 PM (11 years ago)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
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trunk/import_cif.tcl
- Property rcs:date changed from 2001/04/03 19:13:29 to 2002/01/22 22:28:53
- Property rcs:lines changed from +8 -5 to +38 -10
- Property rcs:rev changed from 1.6 to 1.7
r377 r538 73 73 # get the space group 74 74 set spg {} 75 set sgnum {} 75 76 set msg {} 76 77 catch { 77 78 set spg [set block${i}(_symmetry_space_group_name_h-m)] 78 79 regsub -all {'} $spg {} spg 80 set sgtmp [string toupper $spg] 81 # remove spaces from space group 82 regsub -all " " $sgtmp "" sgtmp 83 # make a copy where we treat bar 3 as the same as 3 84 regsub -- "-3" $sgtmp "3" sgtmp3 79 85 # see if this space group exists in the table 80 set fp [open [file join $expgui(scriptdir) spacegrp.ref] r] 81 while {[gets $fp line] >= 0} { 82 if {[string trim $spg] == [lindex $line 8]} { 83 close $fp 86 set fp1 [open [file join \ 87 $expgui(scriptdir) spacegrp.ref] r] 88 while {[gets $fp1 line] >= 0} { 89 set testsg [string toupper [lindex $line 8]] 90 regsub -all " " $testsg "" testsg 91 if {$testsg == $sgtmp} { 92 set spg [lindex $line 8] 93 set sgnum [lindex $line 1] 84 94 break 85 set fp {} 86 } 87 } 88 if {$fp != ""} { 89 close $fp 90 set msg "Warning: the Space Group ($spg) may not be correctly specified for GSAS" 95 } elseif {[lindex $line 1] >= 200} { 96 regsub -- "-3" $testsg "3" testsg3 97 if {$testsg3 == $sgtmp3} { 98 set spg [lindex $line 8] 99 set sgnum [lindex $line 1] 100 break 101 } 102 } elseif {[lindex $line 1] <= 18} { 103 # monoclinic: change operators of form "1 xxx 1" to "xxx" 104 regsub -- " 1 (.*) 1" [string toupper [lindex $line 8]] "\\1" testsg 105 # remove spaces from space group 106 regsub -all " " $testsg "" testsg 107 if {$testsg == $sgtmp} { 108 set spg [lindex $line 8] 109 set sgnum [lindex $line 1] 110 break 111 } 112 } 113 close $fp1 114 } 115 if {$spg == ""} { 116 set msg "Warning: a Space Group must be specified" 117 } elseif {$sgnum == ""} { 118 set msg "Warning: the Space Group ($spg) is likely incorrect for GSAS" 91 119 } 92 120 }
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