Changeset 377 for trunk/import_cif.tcl


Ignore:
Timestamp:
Dec 4, 2009 5:05:09 PM (11 years ago)
Author:
toby
Message:

# on 2001/04/03 19:13:29, toby did:
support cifs w/o _atom_site_u_iso_or_equiv or _atom_site_b_iso_or_equiv
fix bug: always set data item names to lc

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/import_cif.tcl

    • Property rcs:date changed from 2000/11/26 17:53:28 to 2001/04/03 19:13:29
    • Property rcs:lines changed from +4 -1 to +8 -5
    • Property rcs:rev changed from 1.5 to 1.6
    r353 r377  
    106106    }
    107107    set uisolist {}
     108    set Uconv 1
    108109    catch {
    109110        set uisolist [set block${i}(_atom_site_u_iso_or_equiv)]
    110         set Uconv 1
    111111    }
    112112    if {$uisolist == ""} {
    113         set uisolist [set block${i}(_atom_site_b_iso_or_equiv)]
    114         set Uconv [expr 1/(8*3.14159*3.14159)]
     113        catch {
     114            set uisolist [set block${i}(_atom_site_b_iso_or_equiv)]
     115            set Uconv [expr 1/(8*3.14159*3.14159)]
     116        }
    115117    }
    116118    set occlist {}
     
    126128            z [set block${i}(_atom_site_fract_z)] \
    127129            lbl $lbllist uiso $uisolist occ $occlist type $typelist {
     130        if {$uiso == ""} {set uiso 0.025}
    128131        # should not be any quotes, but remove them, if there are
    129132        foreach var {lbl type} {
     
    261264            } else {
    262265                # There other tokens on this line
    263                 set dataname [string range $trimline 0 [expr $pos-1]]
     266                set dataname [string tolower [string range $trimline 0 [expr $pos-1]]]
    264267                set line [string tolower [string range $trimline $pos end]]
    265268            }
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