                              OVERLAP

                        ------------------


For building reduced set of "|Fobs|" produced by the Le Bail method.

Reflections separated by less than X (degrees 2-theta) are suppressed
from the original list.

                        ------------------

Double click on overlap.exe for running the program

Four examples are delivered with the program : 
            pbso.dat     (FULLPROF) the .fou file (JFOU=2), modified and renamed
            nrc.dat      (FULLPROF) the .fou file (JFOU=4), modified and renamed
            cim.hkl      (SIRPOW)
            extra.hkl    (EXPO) - modified by adding cell and wavelength
The package contains also :
            overlap.exe   Executable
            overlap.ico   Icon which can be associated if you wish
            overlap.f     Fortran source
            readme.txt    This file


                        ------------------

In entry, data are either :
            filename.dat         for FULLPROF data
            filename.hkl         for SIRPOW or EXPO data


In output : the remaining "|Fobs|" will be in filenameF.hkl
                  for being used by SHELX with HKLF 3 card

            and the intensities in filenameI.hkl
                  for being used by SHELX with HKLF 4 card

The output is different when NCODE=4 (FULLPROF with JFOU=4)

Maximum number of hkl that can be read : 40000

                        ------------------

For FULLPROF data in filename.dat (JFOU=2) :

       READ (ILU,*) A,B,C,ALPHA,BETA,GAMMA,WL
       READ(ILU,*)M1,DELTA
290    READ(ILU,291)IYH(N),IYK(N),IYL(N),FOBS(N),ESD(N),NB(N)
291    FORMAT(3I4,F8.2,F8.3,I4,2F9.4,I4,10X,F8.3)

       where A,B,C,ALPHA,BETA,GAMMA are the cell parameters
            WL    the wavelength
            M1    the hkl number
            DELTA the angle difference between 2 neighbouring reflections
                  below which two reflections will be suppressed
            IYH   h
            IYK   k
            IYL   l
            FOBS  "|Fobs|"
            ESD   "Sigma("|Fobs|")"
            NB    Number of times each "|Fobs|" was measured (optional)

Example :

   8.481594   5.399498   6.961094  90.0  90.0  90.0  1.54056
   350 0.04
   1   0   1   18.86    3.25
   0   1   1  166.59    0.31
   2   0   0  136.95    0.58
   1   1   1  112.93    0.32
   2   0   1  101.38    0.81
   0   0   2  176.05    0.99


                        ------------------

For FULLPROF data in filename.dat (JFOU=4) :

       READ (ILU,*) A,B,C,ALPHA,BETA,GAMMA,WL
       READ(ILU,*)M1,DELTA
290    READ(ILU,291)IYH(N),IYK(N),IYL(N),FOBS(N),FCAL(N),PHASE(N)
291    FORMAT(3I4,3F10.3)

       where A,B,C,ALPHA,BETA,GAMMA are the cell parameters
            WL    the wavelength
            M1    the hkl number
            DELTA the angle difference between 2 neighbouring reflections
                  below which two reflections will be suppressed
            IYH   h
            IYK   k
            IYL   l
            FOBS  "|Fobs|"
            FCAL  "|Fcal|"
            PHASE Phase in degrees

Example :


  14.705872  14.705872  14.705872  90.0  90.0  90.0  1.78897
   96 0.00
   1   1   1   35.6654   96.3691  180.0000
   2   2   0   85.0745  137.7064    0.0000
   3   1   1   91.5652  126.8223  180.0000
   2   2   2  171.1123  190.1335  180.0000
   4   0   0  236.4218  210.2973  180.0000
   3   3   1  109.7243   98.5853  180.0000
   4   2   2  263.3798  256.9298    0.0000
   5   1   1  408.7883  396.3478  180.0000
   3   3   3  407.2739  394.8795  180.0000
   4   4   0  537.1550  486.3367    0.0000
   5   3   1  357.8104  312.7997    0.0000
   4   4   2  126.7965  123.4573    0.0000
   6   2   0  156.2501  139.0212  180.0000


                        ------------------



For SIRPOW data in filename.hkl :
      
      Reflections will be suppressed if they are separated by less than DELTA*FWHM 

      DELTA is to be given in interactive mode

      The filename.hkl file should have 2 lines before the data 
      The data should be read like :
      READ(ILU,*,ERR=56)IYH(N),IYK(N),IYL(N),L,Z,Q(N),FWHM(N),F2OBS(N),ESD(N)
            IYH   h
            IYK   k
            IYL   l
            L     multiplicity (unused)
            Z     
            Q     2-theta
            FWHM  FWHM
            F2OBS  ("|Fobs|")**2
            ESD   Sigma(F2OBS)
            NB    Number of times each "|Fobs|" was measured (optional)

Example :

>   data from daresbury powder diffractometer                                   
>   data from daresbury powder diffractometer                                   
   1   1   0       4    .04525    8.8236     .0334      196.   1.00000     .8840    -.1685
   0   2   0       2    .05346   10.4279     .0358      525.   1.00000     .8737    -.1685
   1   2   0       4    .06474   12.6364     .0390        4.   1.00000     .8649    -.1685
   2   0   0       2    .07302   14.2623     .0413       40.   1.00000     .8607    -.1685
   2   1   0       4    .07776   15.1929     .0426       72.   1.00000     .8588    -.1685
   1   3   0       4    .08811   17.2283     .0453      200.   1.00000     .8556    -.1685
   2   2   0       4    .09050   17.7000     .0459      299.   1.00000     .8549    -.1685


                        ------------------

For EXPO data in filename.hkl :

       One text line
       READ (ILU,*) A,B,C,ALPHA,BETA,GAMMA,WL
       READ(ILU,*,ERR=300)IYH(N),IYK(N),IYL(N),FWHM(N),FOBS(N)

       where A,B,C,ALPHA,BETA,GAMMA are the cell parameters
            WL    the wavelength
            IYH   h
            IYK   k
            IYL   l
            FWHM  Full width at half maximum
            FOBS  "|Fobs|"


Example :

>   Lithium Titanate - Ian Grey, et al.     
   15.500 15.500 12.200 90. 90. 90. 1.54056                                    
   2   0   0          .1092          .4739
   0   0   1          .1078         8.7876
   2   0  -1          .1070        19.7690
   2   0   1          .1068        35.9982
   4   0   0          .1063          .9277
   4   0  -1          .1057        42.6575
   1   1   0          .1056          .1629
   4   0   1          .1056        24.8571
   3   1   0          .1053         4.5286
   1   1  -1          .1053        24.0634


                        ------------------


Just use delta=0 if you do not want to exclude any data.



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          COPYRIGHT : A. LE BAIL - 1987, Version D, July 1999
