************************************************************************** ************************************************************************** ********************* ********************* ********************* Documentation for INDEXINP ********************* ********************* ********************* ************************************************************************** ************************************************************************** PROGRAM AUTHOR : A. J. Holland, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom. Tel. : +44-(0)1925-603606 Fax. : +44-(0)1925-603124 e-mail : A.J.Holland@dl.ac.uk ------------------------------------------------------------------------ INDEXINP - An interactive program to generate automatically the input data files for the indexing programs DICVOL, ITO, and TREOR. ------------------------------------------------------------------------ OPERATIONAL DETAILS INDEXINP prompts the user for all the necessary data, and then generates the three files "dicvol91.inp", "ito.inp" and "treor90.inp", which can be used directly with DICVOL91, ITO and TREOR90. 2theta (d-spacing) values can be input either interactively or via a file whose name can be chosen by the user. If the user chooses the latter option, then the data file should simply contain one entry (2theta or d-spacing) per line and nothing else. An example is the file "cim.dat", for the cimetidine data set, in the current directory. The entries need not be in numerical order, since INDEXINP will sort them appropriately before inserting them in the indexing input files. If the user wishes to input 2theta (d-spacing) values via a file, but has not created this file before running INDEXINP, then the program allows the user to exit program and create the data file before returning to INDEXINP. All of the required parameters come with default values, which are indicated in the prompt. To select the default value for any parameter the user should simply type "RETURN" following the prompt. COMMAND LINE : The user should type "indexinp" to invoke the program. ************************************************************************