Program TBAR ------------ Calculates absorption, mean paths, extinction, e.g for single crystals. Presenlty on LNSA01 only Single Crystal Correction Program TBAR: Content: -------- 1. Example 2. Execution 3. Program Description -------------------------------------------------------------------------------- 1. Input-Expamle: (filename: XXX.tbar) ----------------- Ba (Fe(CN5)NO) 3 H2O 16K GS 19.1195,7.6096,8.6293,89.99590,89.8682,89.8314,.8373, 0,0,4,11.19,11.74,173.43,-121.68, 1,3,3,12.78,13.18,162.19,-170.47, -1,3,4,14.82,15.36,173.23,-162.61, 1,1,0,0,0,0, 45738,48000,0.,95., 8,8,8,6, -1.,0.,0.,.025, +1.,0.,0.,.025, 0.,+1.,0.,.25, 0.,-1.,0.,.25, 0.,0.,+1.,.25, 0.,0.,-1.,.25, 0.60,1.0, 2. Execution ------------ tbar name input from name.tbar data from name.col output on name.cor Temporary note: Delete afterwards first line in file name.cor, if only 1 line with the same numbering is present !!!!!!!! Bug not fixed yet. Sorry. 3. Program Description: ----------------------- Author: G. McIntyre, ILL Sept. 89 -------- C PROGRAM TBAR (was DATAPP at ILL) C C ZUSTAND: 18.4.89 16.00 C (INPUT,OUTPUT,TAPE3,TAPE4,TAPE5=INPUT,PUNCH, C * TAPE6=OUTPUT,TAPE1=TAPE3,TAPE2,TAPE8) C C C4Z DATAPH-DATA PROCESSOR FOR INTEGRATED INTENSITIES(NEUTRON AND X-RAY) C FOR LORENTZ, POLARIZATION, EXTINCTION, AND ABSORPTION. SUITABLE FOR C DATA OBTAINED AUTOMATICALLY BY DIGITAL STEP SCAN AS WELL AS MANUALLY C CDC6600/FORTRAN66///COPPENS,P. , MODIFIED BY W.C.HAMILTON C DEPT. OF CHEM. BROOKHAVEN NATIONAL LABORATORY, UPTON,NEW YORK,11973 C PROCESSES INTEGRATED INTENSITY AND BACKROUNDS. FINDS THE OBSERVED C INTENSITY AND CALCULATES THE STANDARD DEVIATION AND WEIGHT TO BE C APPLIED. ON OPTION IT WILL APPLY CORRECTIONS FOR, LORENTZ FACTOR, C POLARIZATION, ABSORPTION, AND EXTINCTION. INPUT AND OUTPUT MAY BE ON C TAPE OR CARDS. CP MEMORY REQUIRED IS APPX. 42000 OCTAL. C EXECUTION FIELD LENGTH IS 37000 C VERSION MARCH 68 USES OMEGA AS ARBITRARY ANGLE C DATA PROCESSING PROGRAM VERSION DATAPP FOR PICKER DIFFRACTOMETER C CRYSTAL ORIENTATION SPECIFIED BY MATRIX RELATING RECIPROCAL C CRYSTAL SYSTEM TO GONIOMETERHEAD SYSTEM C INCLUDES OPTIONS FOR ABSORPTION, EXTINCTION AND SPOTSHAPE CORRECTI C C SEPT. 1976 ADAPTED TO DEC 10 COMPUTER AT I.L.L. C C FEB 1980 REDUCED FOR USE ON PDP 11 (LEHMANN AND SAVARIAULT) C JUNE 1980 MODIFIED TO READ AND WRITE IN COLL5 STD FORMAT C WITH OPTIONS OF 4 CARD IMAGE TYPES (S. WILKINS) C C DECEMBER 1983: THE PROGRAM WAS REMADE FOR FREE FORMAT AND A NEW C MANUAL WAS PRODUCED. NO CLEANING WAS DONE ON THE INSIDE, AS THIS MIGHT C BE DANGEROUS. IN ANY CASE THE PROGRAMMING IS OBVIOUS IN MOST PLACES C THIS WAS DONE BY M S LEHMANN C C C C THE PROGRAM CALCULATES WITH OMEGA DEFINED TO BE ZERO AT C THE BISECTING POSITION. IT WAS CHANGED, HOWEVER, TO ACCEPT C AND PRINT THE OMEGA GENERALLY USED. C C------------------------------------------------------------------------------- C------------------------------------------------------------------------------- EXAMPLE: (not verified, look at source code for safety) 123456789-123456789-123456789-123456789-123456789-123456789- CARD 1 (A80): TITLE ------------- NATRIUMNITROPRUSSIAT 80K ILL/HAUSSUEHL SNP.HKL JANUARY 1990 CARD 2 (): ---------- cell constants, wavelength: 6.1306,11.8360,15.5160,90.0,90.0,90.0,.8489, ! A,B,C,ALPH,BETA,GAMMA,WL CARD 3a,b,c (): -------------- 3 geometrically independent reflecion to calculate UB-Matrix 0.,0.,8.,12.60,12.59,175.98,36.16, ! H,K,L,OM,TH,CHI,PHI TEST-REF 1 2.,0.,0., 7.91, 8.03, 94.42,-168.39, ! H,K,L,OM,TH,CHI,PHI TEST-REF 2 0.,-7.,0.,14.46,14.37,181.83,126.04, ! H,K,L,OM,TH,CHI,PHI TEST-REF 3 CARD 4 (*): IMC(6) control parameters] 1=On, 0=off ---------- IMC(1): IABS READ H,K,L,D[cm] FOR IABS = 1 PHI,OMEGA,CHI FOR IABS = 2 or A,B,C,D[cm] FOR IABS = 3 IMC(2): CALCULATE EXTINCTION IMC(3): IMC(4): APPLY POLARISATION CORRECTION FOR X-RAYS IMC(5): IMC(6): 1,1,0,0,0,0 CARD 5 (): ---------- Numor-values (D9-ILL) and Theta-limits 73726,75292,0.,90., ! NOMOR START,END/THETA MIN/MAX CARD 6 (): ---------- NGRID(3),NFACE NGRID(i): Grid Points in direction i (program will abort if to big) NFACE: Number of faces to describe crystal shape 8,8,8,6, CARD 7FF (): ----------- Faces to describe shape of crystal, unlimitid number, distance in [cm] -1.,.0,.0,.025, ! FACE 1 H,K,L,DISTANCE FROM (0,0,0) 1.,0.,0.,.025, ! FACE 2 H,K,L,DISTANCE FROM (0,0,0) 0.,-1.,0.,.1, ! FACE 3 H,K,L,DISTANCE FROM (0,0,0) 0.,1.,0.,.1, ! FACE 4 H,K,L,DISTANCE FROM (0,0,0) 0.,0.,-1.,.15, ! FACE 5 H,K,L,DISTANCE FROM (0,0,0) 0.,0.,1.,.15, ! FACE 6 H,K,L,DISTANCE FROM (0,0,0) CARD 8 (*): ---------- Absorption value mu, scaling factor .00,1.0, ! mu,scaling 123456789-123456789-123456789-123456789-123456789-123456789-