Description of code.CDR

Mainly the input file for XLENS (code.CDR) has three parts:


  1. Crystal data;
  2. Control keywords;
  3. Eventually, the atomic coordinates of the partial structure (or alternatively a set of phased reflections) for Fourier recycling or phase refinement.


A typical example of file code.CDR is


[pro-pro-phe-phe-gly-].MeOH.H20 in P212121; 86 atoms

CELL                                                       

13.999 21.602 21.615  90.  90.  90.                

LATTICE                                            

1                                                  

SYMMETRY                                           

X, Y, Z                                           

-X+1/2, -Y, Z+1/2                                  

-X, Y+1/2, -Z+1/2                                  

X+1/2, 1/2-Y,-Z                                   

CONTENT                                            

6   248                                           

1   328                                           

7    40                                           

8    56                                           

&CONTROL IHKL=1, NSET=200/                         


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