 
   Implem.txt      === getting  started  for unix ===       15 Aug. 2008
                   === Implementation and updates ===
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                              DIRDIF-2008                             
                                                                    
        Crystal Structure Determination by Patterson Methods and      
        Direct Methods  applied to  Difference Structure Factors      
                                                                    
        Paul T. Beurskens,   Gezina Beurskens,   René de Gelder,      
        Jan M.M. Smits (Nijmegen),   S. García-Granda (Oviedo) &      
                         R.O. Gould (Edinburgh)                       

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                       Welcome to DIRDIF wonderland.
      DIRDIF is the most powerful method to solve crystal structures
                       using your chemical knowledge

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Contents for unix of the ftp site ftp.sci.kun.nl :
---> dirdif.zip    is a full download of the DIRDIF system
---> DDEXE.zip     is an update of the fortran source file
---> DOCS.zip      is an update of the dirdif documents

All file names are in lower case lettering.
In printing (MANUAL, messages, listings) file names may be in capitals.

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---> dirdif.zip    for a full download of the DIRDIF system

     It is assumed here that you have stored the dirdif.zip file in the
     dirdif directory  $HOME/dirdif .  [ See file: 'download.txt' ]

1.
  Use "unzip dirdif" to store files into target directory $HOME/dirdif
  The resulting contents of the directory $HOME/dirdif are:

  -  two SYSTEM files: orbase, oruser 
  -  dirdif calling script file: dirdif
  -  directory DDEXE, directory for storage of dirdif executable.
        After download: the fortran program coding (for compilation).
  -  directory monos (test case) with 3 files: atlit, crysin and fref .
  -  directory docs  with PRIMER (plain text) and DIRDIF MANUAL (pdf) .

2. 
  - Getting started, compile:
  - Make $HOME/dirdif/DDEXE your working directory
  - compile dirdif.f  
        ( Some compilation suggestions are given in files compile* )
        Store the dirdif bin file (executable) in $HOME/dirdif/DDEXE .
  - cd ..  ( back to $HOME/dirdif )
  - use your local editor to read the file 'dirdif' .
  - chmod dirdif u+x
  - Set path to $HOME/dirdif  

3.
  - First tests: monos
  - Change to directory dirdif/monos
  - Run test case MONOS (monos is compound code name of test structure ) 
  A:  ENTER: dirdif patty [ read some of the contents of file LIS1
  B:  ENTER: dirdif atmod [ to generate a model for patterson search.
      ENTER: s     [ to select a model from ORBASE:
      ENTER: monos [ the code name of the required model for MONOS .
      ENTER: q     [ to quit], and     ENTER: y [ to accept the model.
      ENTER: dirdif orient  [ to solve MONOS again by vector search. 
  If available: call plot program MERCURY to see the structural results.
  For more test runs: see dirdif/DOCS/5-monos.txt .
 

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---> DDEXE.zip     for an update of the fortran source file
                   in case all other dirdif files are properly installed
     
     Wait with untill a message 'dirdif.news' becomes available. 

     It is assumed here that you have stored the ddexec.zip file in the
     dirdif directory  $HOME/dirdif .

     Procede as described under: 2. - Getting started, compile.


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---> DOCS.zip      for an update of the dirdif documents
                   in case all other dirdif files are properly installed
     
     Wait with untill a message 'dirdif.news' becomes available. 

     It is assumed here that you have stored the ddexec.zip file in the
     dirdif directory  $HOME/dirdif .
     Procede as described under: 2. - Getting started, compile.


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Modifications 2008
------------------ 
                   Major changes in DIRDIF-2008 relative to DIRDIF-1999: 
- it is one single program (it was a collection of many programs)
- it is computer independent
- it accepts more sets in ATMOD ( file for molecular search fragments )
- it analyses all possible atoms sets obtained from the Patterson
  ( both for heavy atom structures and for Vector Search procedures )
- it includes a generation program for flexible molecular fragments
- and all is fully automatic: no control data needed
- the use of the SHELX ccode.ins and ccode.res files has been changed
- it is freely available for all non-commercial users.

This is not a final version
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Please tell me all problems regarding all applications.
E-mail: PTBeurskens [AT] hetnet.nl  [ only accepted subject: 'DIRDIF' ] 

Thank you in advance,
Paul T. Beurskens
 