CNSsolve general release 1.0

cns at cns.csb.yale.edu cns at cns.csb.yale.edu
Sun Jan 23 20:41:34 EST 2000


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Announcing version 1.0 (general release) of the software:

             Crystallography & NMR System (CNSsolve)
             (copyright 1997-2000, Yale University)

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Information about the software and instructions for downloading
the most recent version are available at:

        **************************************************
        ************ http://cns.csb.yale.edu *************
        **************************************************

The software is available for download, free-of-charge, by all
academic (non-profit) users.

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Installation instructions and documentation can be found in:
        $CNS_SOLVE/doc/html/cns_solve.html
once you have downloaded and installed the software.
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Please cite the following reference for CNSsolve in
publications:

Brunger, A.T., Adams, P.D., Clore, G.M., Delano, W.L., Gros, P.,
Grosse-Kunstleve, R.W., Jiang, J.-S., Kuszewski, J., Nilges, M.,
Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T., Warren, G.L.
Crystallography & NMR system: A new software system for
macromolecular structure determination,
Acta Cryst. (1998). D54, 905-921

Please cite additional original papers when using specific
methods.

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Do not distribute CNSsolve to third parties without approval. By
downloading the software you agree to the License in the FTP
directory.

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Attached release notes for CNSsolve version 1.0:

=======================================================================
=                                                                     =
=                  Crystallography & NMR System                       =
=                                                                     =
=      A.T.Brunger, P.D.Adams, G.M.Clore, W.L.Delano, P.Gros,         =
=      R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges,       =
=      N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren          =
=                                                                     =
=      Copyright (c) 1997-2000 Yale University                        =
=                                                                     =
=======================================================================

	    Program: CNSsolve
	    Version: 1.0
	Patch level: 0
	     Status: general release

Changes for version 1.0
-----------------------

Program:

- increased field length for reporting cell dimensions read from 
  map and mask files
- more informative message when program cannot obtain enough memory
- removed use of C preprocessor 
- faster automatic build of source directory Makefile

HTML Interface:

- numeric entries can be set to blank to allow cut and paste
- error checking for blank numeric entries

HTML Documentation:

- added entries to FAQ
- minor changes to fix typos in tutorials

Task files:

- fixed major bugs in:
    xtal_twin/*.inp (incorrect number of reflections selected in some 
                     spacegroups)

- changes to:
    general/neighbours.inp (option to write out only residues close to the
                            molecule of interest)
    xtal_phase/mad_phase.inp (write out f'/f'' values for each scattering type
                              if multiple atom types are used)
    xtal_refine/bindividual.inp (improved restraint weight estimation)
                optimize_rweight.inp ( " )
                refine.inp           ( " )
                water_pick.inp (better handling of picking with strict NCS)
    xtal_twin/bindividual_twin.inp (improved restraint weight estimation)
              water_pick_twin.inp (better handling of picking with strict NCS)

- new files:
    general/mtf_to_psf.inp (convert MTF file to PSF file)
    general/molecule_extent.inp (calculate extent of a molecule in orthogonal
                                 Angstroms)
   
Libraries:

- none

Utilities:

- fixed bug in mtz_to_cns (writing 2 headers when using CCP4 version 3.5)
- fixed bug in to_cns which rejected scalepack reflections when the
  intensity was equal to -1

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