PROF1 - Data for the Profile Preparation program [C5.HEWAT]PROF1
         If a new file is to be prepared, you will need
         files of hkl's and profile intensities (Master options 4 & 1)
    
 1. TITLE This should include the chemical name, temperature, block numbers etc.

*(20A4)
 2. ID  -IDENTIFICATION The same 4 character identifier as for refinement pgm.

*(A4)
 3. A,B,C,ALPHA,BETA,GAMMA The lattice dimensions in Angstroms and degrees.

!   These should be updated after refinement of the data
!
*(3F8.5,3F8.4)
 4. LAMBDA,Z,U,V,W,WLIM (For D1A, 1.9091 -5.5 1791.2 -4503.1 4000.0 0)
                         For D2A, 1.5963  5.5  522.6 -1325.1 1770.3 0)
                         For D2B, 1.5963  5.5                        )
    (WLIM limits the weights of strong points by the factor WLIM/(WLIM+Y)

!   Zero correction Z in 1/100ths degree can be 0.0 to start. U,V,W define
!   the peak full width at half height A in 1/100ths, according to Cagliotti
!         A*A=U*tan(theta)*tan(theta) + V*Tan(theta) + W
!   Start with W=8000 say, to be sure to cover all peaks even if the lattice
!   constants are not quite correct. Then update Z,U,V,W after refinement.
!
*(F8.5,F8.4,3F8.1,F8.0)
 5. 2THETA*100, BACKGROUND  (eg 2500 156 Insert FILEB.DAT. Last line is -100)

!   Background must be measured at many points, using Option 3/4, for linear 
!   interpolation. It is subtracted before refinement, but the weights include
!   the background.
!
*(2I8)
 6. EXCLUDED REGIONS -Optional (eg -2560 -2660 ending with a line -10 )

!   These regions are simply excluded from the refinement as are regions where
!   no peaks contribute. 
!
*(2I8)
 7. N  -NUMBER OF REFLEXIONS (Insert file of hkl's here then skip next 2 titles)

!   The number of reflexions can be verified on a 2nd pass by using Ln to count
!   n lines. If it is not correct, the program will not work.
!
*(I8)
 8. NH,NK,NL  -Denominators for h,k,l - normally 1,1,1

!   This can be used to specify fractional indices instead of enlarging the cell
!
*(3I8)
 9. ICODE,H,K,L,MULT  - This list is produced by Master Option #4

!   Normally, reflexions forbidden by centering rules are not included so that
!   the corresponding equivalent positions need not be given in the structure
!   description. Th multiplicity MULT is the even number of equivalent powder
!   reflexions. There may still be some errors in Option #4 for rhombic groups.
!
*(5I8)
 10. 2THETA MIN, 2THETA STEP, 2THETA MAX  (Degrees*100 eg 605 2.5 16000)

!   Start with 2THETA MAX = 8000 say until the zero and lattice constants have
!   been refined, and then include all the data. U,V,W will be heavily
!   correlated if the complete range of data is not included.
!
*(3F8.1)
 11. INTENSITY PROFILE  -Insert the file produced by Master Option #1
                         But then remove the first 4 lines on a second pass

!   The 2 numbers are the number of detectors contributing to that point and the
!   count averaged over those detectors. This is needed to calculate the weights
!   correctly. On D1A, there are usually 1 then  2 etc and finally 10 detectors
!   for most of the pattern, reducing to 1 again at the end. There are then 10
!   points per line (0.5 degrees 2theta on D1A).
!
*(I2,I8,I2,I8,I2,I8,I2,I8,I2,I8,I2,I8,I2,I8,I2,I8,I2,I8,I2,I8)