 
   Implem.txt      === getting started  for MSDOS ===       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 MSDOS 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 dirdif.exe file
---> docs.zip      is an update of the dirdif documents


All file names are in lower case (which is not relevant for MSDOS).
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  C:/dirdif .    [ See file: 'download.txt' ]

1.
  Use WINDOWS option to "unpack" the dirdif.zip file into target
  directory C:\dirdif . The resulting contents of the directory are:

  -  file 'msdos.txt' with: "It is easy to use MSDOS !"
  -  two SYSTEM files: orbase, oruser  
  -  dirdif calling batch files:    DIRDIF.BAT alias DD.BAT  and
            a batch file: DDD.BAT , to include calling a plot program .
  -  batch file: DDpath.bat ( optional: set path to C:\dirdif
            for more details, see file msdos.txt )
  -  batch file: merc.bat  ( optional to call plot program MERCURY )
                 [ MERCURY = CCSD plot program, free from internet ].

  -  directory DDEXE, directory for storage of dirdif.exe (executable).
  -  directory monos (test case) with 3 files: atlit, crysin and fref .
  -  directory docs  with PRIMER (plain text) and DIRDIF MANUAL (pdf) .

2. 
  - Getting started:
  - ENTER: cd C:\dirdif 
  - use your local editor to read the file dirdif.bat .
  - ENTER: DDpath    (temporary path, later: see file msdos.txt )

3.
  - First tests: monos
  - ENTER: cd monos  ( = change to directory C:/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, now 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 aan 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
---------------------------

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
 