SEXIE 5.2 - currently extended to calculate contacts and hydrogen bond
analysis for proteins. Use the NT binaries at your own risk. Expect
a thoroughly tested version by late 1996.



SEXIE 5.0 SEXIE 5.0 SEXIE 5.0 SEXIE 5.0 BETA  ================================


Version :              5.0b  pre-release - OK TO USE FOR NORMAL OPERATIONS
                       SEXIE 3.0 is obsolete - 5.0 is completely downward
                       compatible with 3.0 - data base update utility included
Last Revised :         FEB 1996
Last Published :       To be published
Authors :              B.Rupp 

Major Updates :    a)  You can calculate local (charge) geometry around the
                       central atom surrounded by (charged) ligands.
                       Input data include now a field for B (thermal parameters
                       in case of structure factor calculation) or charge
                       (for the local charge computation), and a field for
                       occupancy factors (all calculations).
                       Two new programs running successively (CHGPRP in
                       batch mode, and CHARGE interacively) to calculate
                       local symmetry via principal axis transformations.
                       See SEXIE5.TXT for details.
                       THIS PART TESTED AND APPEARS TO WORK OK.

                    b) Water geometry calculation (for proteins).
                       A preparation program PDB2SX creates a SEXIE.INP file
                       and sets flags for the analysis of water coordination
                       in a protein. A table of water rings and a radial
                       distribution function are printed.
                       THIS PART WORKS BUT NEEDS VALIDATION.

                    c) Structure factor calculation.
                       A preparation program PDB2HKL creates input for a
                       brute force, non-spacegroup specific structure factor
                       calculation (also anomalous) for a PDB file.
                       THIS PART WORKS BUT AT YOUR OWN RISK.

                    d) Previous data bases need to be updated to
                       Version 5.0 by running MAKEDB 5.0.
                       THIS PART TESTED AND APPEARS TO WORK OK.

                    e) A radial distance distribution function is plotted
                       for the last calculated shell or for all water atoms.
		       A data file dhistogr.dat has the data for use with
                       Excel or a fitting program

Code corrections :     Complete rewrite of data structures and storage
                       allows nearly unlimited size of problem (proteins).
                       No change to numeric calculations.

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Version 5.0 is a major release.
The source code is in directories *50b - DO NOT MIX versions
All source files must be recompiled and executables rebuilt.
DO NOT MIX VERSIONS - SEXIE 3.0 will be declared obsolete and
all old files removed once this release is complete.

Data bases prior to release 5.0 must be updated using the
new version 5.0 MAKEDB. An additional field for an optional
charge and foc is included. INSHELL asks for this charge/foc option,
SEXIE processes it into a extened INFEFF.XYZ file.

+++++++++++++++++++++++++++++++++
Brief installation information :
+++++++++++++++++++++++++++++++++

Generic : SEXIE.FOR, INSHELL.FOR, MAKEDB.FOR, WAVLIS.FOR, INFEFF.FOR
          CHGPRP.FOR, CHARGE.FOR, PDB2SX.FOR and PDB2HKL.FOR
          are main routines in /SEXIE50b_MAIN.
          The subroutines reside in /SEXIE50b_SUB
          I suggest to create a subroutine library depending on the
          operating system used.
NOTE :    Not all of the routines under development may be available yet.
          ALL routines for SEXIE functionality except protein water analysis are 
          included

Manuals : Are in directory /DOCUMENTATION.

          SEXIE5.TXT is a preliminary manual covering new features in 5.0

          SEXIE2.TXT is paper Computer Physics Communications 82, 23 (1994)
          describing previous updates and user generated input problems.

          The SEXIE1.TXT file contains the updated manual.

Data    : All in /DATA5.0
          SEXIE.DBF is the data base file, SEXIE.IDX an associated
          index file, SEXIE.CFG a configuration file
          CUBTEST.INP, MONTEST.INP etc. are test case input files

Config  : SEXIE.CFG is in /DATA5.0. MUST be copied into your working directory.

System dependent : a few system dependent modifications
          are commented as such in the source code.

Command files : (scripts, batch files) are under the sub directories
          /DOS, /VMS, /UNIX

Exit routines : An exit routine is used for VMS to control the program flow,
          a termination code file is written for UNIX. The execution code
          exported as default is 9 for DOS and 3 for VMS.


SEXIE4.0 SEXIE4.0 SEXIE4.0 SEXIE4.0 ========================================

Version :              4.0  was a maintenance release
                       DO NOT USE FOR NORMAL OPERATIONS
Last Revised :         OCT 94
Last Published :       Unpublished
Authors :              B.Rupp


SEXIE3.0 SEXIE3.0 SEXIE3.0 SEXIE3.0 ========================================


Version :              3.0
Last Revised :         FEB 94
Last Published :       Computer Physics Communications 82, 23 (1994)
Authors :              B.Rupp and Anne Tabor-Morris
Major Updates :        UNIX version
                       Anonymous FTP distribution
                       New Manuals

Code corrections :     Basis Transformation corrected
                       Precision errors removed
                       New input routine for FEFF programs (J.J.Rehr)

                       OCT 1994 : there was a typo in coordinates for the
                       monoclinic test case MONTEST.INP - fixed by BR.
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