SCATT

                                                   
       This program produces the reflection file necessary for the
       program "NUCLSQ".
       The program comes from the Hendrickson package and has been
       adapted for PDP/VAX by E. Westhof. 

       It requires two files :  SCATT.DAT and SCATT.INP
       and produces two files : SCATT.OUT and LSQ.HKL
       It reads the ABC.DAT file which contains the name of the compound,
       cell parameters and symmetry elements.

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       Description of the SCATT.DAT file  

                 Line 1 : Name of input file (e.g.SCATT.INP)

                 Line 2 : Format for H,K,L,Fobs,SIGobs
                          e.g. (3i4,2f9.3)

                 Line 3 : SKAL,MODULO,NS (F10.4,2I5)

                          SKAL : scale to be applied to the FOBS and
                                 SIGFOBS
                          MODULO : one in every MODULO reflection will
                                   be printed in SCATT.OUT 
                          NS : number of scattering factors

                 Line 4 : J,(A(J,K),B(J,K),K=1,4),C(J) (4X,I4,9F8.5)

                          J : atom type J (J from 1 to 6) with
                              the following convention (partly
                              dictated by the routine NBLIST of
                              NUCLIN) :
                               
                                   1 = carbon
                                   2 = nitrogen
                                   3 = oxygen
                                   4 = phosphorus
                                   5 = Mg2+
                                   6 = Na+
                                   7 = Br

                           A,B,C : coefficients of the analytical
                                   approximation to the scattering 
                                    factors taken from Int. Tab. Vol. IV,p.99 

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       SCATT.INP is the input reflection file in the order
                 IH,IK,IL,FOBS,SIGFOBS.
                 Should be sorted on hkl for greater efficiency in the
                 calculation of structure factors in "NUCLSQ".

       LSQ.HKL   the unformatted output of this program is the input
                 reflection file for "NUCLSQ".

       SCATT.OUT the formatted output of this program is for records.

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       Example of SCATT.DAT file


       scatt.inp
       (3i4,2f9.3)
       1.00,100,5
       C      1 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600
       N      2 12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529
       O      3 3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800
       P      4 6.43450 1.90670 4.17910 27.1570 1.78000 .526000 1.49080 68.1645 1.11490
       CO     5 10.3380 3.90969 7.88173 .238668 4.76795 8.35583 .725591 18.3491 .286667

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