Changeset 909 for trunk/export_shelx.tcl


Ignore:
Timestamp:
Dec 4, 2009 5:14:09 PM (11 years ago)
Author:
toby
Message:

# on 2008/04/15 17:20:08, toby did:
fix occupancy for macromolec input

File:
1 edited

Legend:

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Added
Removed

  • trunk/export_shelx.tcl

    • Property rcs:date changed from 2002/01/22 21:45:59 to 2008/04/15 17:20:08
    • Property rcs:rev changed from 1.1 to 1.2
    • Property rcs:lines set to +5 -4
    r528 r909  
    103103            # determine SHELX occupancy
    104104            if {$mm} {
    105                 set m 1
    106             } else {
    107105                # for macromolecular phases assume all atoms on
    108106                # general positions
     107                set m 1
     108                set frac [mmatominfo $phase $atom frac]
     109            } else {
    109110                set m [atominfo $phase $atom mult]
    110111                if {$m != $maxmult} {
    … …  
    113114                    set m 1
    114115                }
     116                set frac [atominfo $phase $atom frac]
    115117            }
    116             set frac [atominfo $phase $atom frac]
    117118            if {$frac == 1} {
    118119                set occ [expr {10 + $m}]
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