RIGBOD : Generate a Rigid Group

RIGID start of a rigid body group
atomsy coordinates of symmetry related real atoms
delete delete real atoms in fitting procedure
insert insert real atoms from bdf
cellid [a] cell constants of ideal atoms
atomor [b] orthogonal coordinates of ideal atoms
atomfr [b] fractional coordinates of ideal atoms
atname atom names for a second set of atoms

[a] Must be present to establish the conversion factor for the fractional coordinates given for the ideal atoms on atomfr lines.

[b] Indicates one or the other is optional.

RIGBOD Option Code Arg   Def
  atomlines output to pch p1   fractional coordinates  
    p2   orthogonal coordinates  
  data set number ds n   1

RIGID 1 isotropic thermal parameter U for all atoms of this group  
  2 population parameter for all atoms of this group  
  3 multiplicity for all atoms of this group  

atomsy 1 atom label  
  2-4 fractional coordinates x, y, z  

delete 1 atom label  
  2- as in 1, or use separate lines  

insert 1 atom label  
  2- as in 1, or use separate lines  

cellid 1-3 a, b, c cell lengths  
  4-6 \(\alpha \), \(\beta \), \(\gamma \) cell angles  

atomor 1 atom label  
  2-4 orthogonal coordinates x, y, z  

atomfr 1 atom label  
  2-4 fractional coordinates x, y, z  

atname 1 atom label  
  2- as in 1 or use separate atname lines  


Banner

 Overview
 News
+Example Graphics
 History
-Documentation
   -Xtal Users Manual
      +Preface
      +Primer
      -Program controls
          System
           ABSORB
           ADDATM
           ADDPAT
           ADDREF
           ATABLE
           BAYEST
           BONDAT
           BONDLA
           BUNYIP
           CBAZA
           CHARGE
           CIFIO
           CIFENT
           CONTRS
           CREDUC
           CRILSQ
           CRISP
           CRYLSQ
           DIFDAT
           DYNAMO
           EXPAND
           FC
           FOURR
           GENEV
           GENSIN
           GENTAN
           GIP
           LATCON
           LISTFC
           LSABS
           LSLS
           LSQPL
           LSRES
           MAPLST
           MAPXCH
           MODEL
           MODHKL
           NEWCEL
           NEWMAN
           ORTEP
           OUTSRC
           PARTN
           PATSEE
           PEKPIK
           PIG
           PLOTX
           POWGEN
           PREABS
           PREPUB
           PREVUE
           REFCAL
           REFM90
           REGFE
           REGWT
           RFOURR
         + RIGBOD  <-
           RMAP
           RSCAN
           SCATOM
           SHAPE
           SHELIN
           SIMPEL
           SLANT
           SORTRF
           STARTX
           SURFIN
           VUBDF
           XTINCT
      +Reference Manual
      +Archive
       Symmetry
    FAQ
   +Developer Info
   +Retired Program Info
 Download
+Extra Software
 Support
 Contributors
 Citations
 Year 2000
 Disclaimer

Home Feedback
Copyright © 2005 Xtal System, University of Western Australia.
Prev   Next