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, (F). Synthesis will be the
Patterson function. |
| 6 | Assumed to be
h, k, l, F,(F), . Synthesis will be
Fexp(i) |
| 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,(F),, FOM. Synthesis will be
mFexp(i) |
| 7 | If the last column contains values greater than 1.0, it is
assumed that the columns are
h, k, l, FP,(FP), FPH,(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.