Depending on the type of calculation performed, GraphEnt can create up to four graphics windows and leave behind (after the calculation is over) up to 10 files. The number of files created depends not only on the type of calculation performed but also on the availability of PGPLOT with your executable11.
The four possible graphics windows are :
A directory devoted to running GraphEnt may contain all these files after the end of the calculation (assuming that you started with just the file myfile.mtz) :
total 2440 -rw-r--r-- 1 glykos sys 68 Mar 27 18:19 CHIcontributions.dat -rw-r--r-- 1 glykos sys 39223 Mar 27 18:19 CHIcontributions.ps -rw-r--r-- 1 glykos sys 63767 Mar 27 18:14 CONVENTIONAL.ps -rw-r--r-- 1 glykos sys 65022 Mar 27 18:18 GRAPHENT.ps -rw-r--r-- 1 glykos sys 75097 Mar 27 18:14 MAXENT_AUTO.IN -rw-r--r-- 1 glykos sys 73771 Mar 27 18:14 MAXENT_FROM_MTZ.in -rw-r--r-- 1 glykos sys 38583 Mar 27 18:14 MAXENT_FROM_MTZ_ANOMALOUS.in -rw-r--r-- 1 glykos sys 50092 Mar 27 18:14 MAXENT_SUM_PATT.in -rw-r--r-- 1 glykos sys 16754 Mar 27 18:14 Normal_probability.ps -rw-r--r-- 1 glykos sys 3740 Mar 27 18:14 Normplot_tails.dat -rw-r--r-- 1 glykos sys 861264 Mar 27 18:14 conventional.map -rw-r--r-- 1 glykos sys 861264 Mar 27 18:18 maxent.map -rw-r--r-- 1 glykos sys 317920 Mar 27 18:14 myfile.mtz
The file myfile.mtz is where you started from, and the files conventional.map and maxent.map are the conventional and maxent map files containing the syntheses corresponding to your data (see below for a description of the supported map formats).
The files CONVENTIONAL.ps and GRAPHENT.ps are only produced if you have graphics support and contain postscript images of the conventional and GraphEnt map sections that were plotted on your monitor.
The files Normal_probability.ps and Normplot_tails.dat are produced only when you are performing a difference Patterson calculation. See page for a more detailed discussion of the normal probability plot facility.
The file CHIcontributions.ps is only produced if you have graphics support and it contains the contribution of each reflection to the final value of . The ASCII file CHIcontributions.dat contains a list of reflections whose contribution to is higher than 10 above the mean contribution of all reflections. Depending on the case, these reflections may also be flagged as ``suspect'' (the 10 limit can be changed with the keyword CHILimit, page ). In conjunction with the keyword REJEct, some or all of these reflections can be excluded from a subsequent calculation (page ).
Finally, the files that start with MAXENT_ are intermediate files produced during the interpretation of the .mtz file, or, in the case of MAXENT_FROM_MTZ_ANOMALOUS.in and MAXENT_SUM_PATT.in, files that can be used as input to GraphEnt for calculating an anomalous differences Patterson function, and a so-called ``summed'' difference Patterson (based on FH ). Please note that I have not used the MAXENT_SUM_PATT.in file extensively, so there might as well be some bugs lurking in there.