next up previous contents
Next:  Program output Up:  Using the program Previous:  The .mtz wrapper   Contents


 The AUTO wrapper.

This is a wrapper to minimise the amount of input to the program. You simply create an ASCII input file like this :


AUTO       94.14900        24.17000        64.31901        90.00000       130.36700        90.00000  1
  -22     0     6          50.32293         2.43270        67.66310         2.33278
  -22     0     7         148.78082         3.24875       139.47423         2.21939
  -22     0     8         189.90724         3.95280       210.31883         2.26664
  -22     0     9         104.71589         2.51189       130.89922         1.64204
  -22     0    10         226.21014         4.65611       245.38899         2.75075
  -22     0    11          72.67593         2.26654        82.38221         1.58337
  -22     0    12         337.86499         6.89991       350.74295         3.45005
  -22     0    13          19.86930         6.24350        48.52971         1.82860
  -22     0    14         173.24773         3.65465       163.61771         2.30839
  .................................................................................
   14     0     3         250.23837         4.61909       307.68475         4.29308
   16     0     0         760.94031        15.55367       687.91992         8.57631
   16     0     1         350.09189         6.37660       328.42670         3.76660

and you give GraphEnt <my_file.in>. For this wrapper to work, the first line must begin with the keyword AUTO followed by unit cell dimensions and space group number, and then a list of reflections. Depending on the number of columns in the file, GraphEnt will perform one of the following calculations :

Columns Action performed
5 Assumed to be h, k, l, F,sigma(F). Synthesis will be the Patterson function.
6 Assumed to be h, k, l, F,sigma(F),phi. Synthesis will be Fexp(iphi)
7 If all values of the the last column is less or equal to 1.0, it is assumed that the columns are h, k, l, F,sigma(F),phi, FOM. Synthesis will be mFexp(iphi)
7 If the last column contains values greater than 1.0, it is assumed that the columns are h, k, l, FP,sigma(FP), FPH,sigma(FPH) for a derivative. Synthesis will be a (FP - FPH)2 isomorphous difference Patterson function.

NOTE (1) : The input file must contain your data expanded to P1. GraphEnt will not expand the data for you.

NOTE (2) : In the case of AUTO-labelled files you can not specify resolution limits or projections.


next up previous contents
Next:  Program output Up:  Using the program Previous:  The .mtz wrapper   Contents
NMG, Nov 2002