INPUT INSTRUCTIONS FOR PROGRAM ROGERS ----- ------------ --- ------- ------ ROBERT H. BLESSING HAUPTMAN-WOODWARD INSTITURE 73 HIGH STREET BUFFALO, NEW YORK 14203, USA TELEPHONE: (716) 856-9600, EXTENSION 335 ELECTRONIC MAIL: Blessing@HWI.Buffalo.Edu ESITMATES THE ABSOLUTE SCALE FACTOR AND OVERALL ANISOTROPIC MEAN- SQUARE ATOMIC DISPLACEMENT PARAMETERS BY MEANS OF AN ANALYSIS OF THE PATTERSON ORIGIN PEAK. THE METHOD IS BASED ON AN IDEA DUE TO DONALD ROGERS (1965) AS DEVELOPED AND IMPLEMENTED BY R. H. BLESSING AND D. A. LANGS, ACTA CRYST. A44, 729-735 (1988). THE PROGRAM REQUIRES A CONTROL DATA FILE "rogers.dat" AND A REFLECTION DATA FILE SPECIFIED IN THE CONTROL FILE. THE CODE FOR READING THESE FILES IS QUOTED BELOW. THE REFLECTION FILE SHOULD CONTAIN ALL, AND ONLY, THE UNIQUE DATA, WITH: MULTIPLE MEASUREMENTS AVERAGED; SYMMETRY-FORBIDDEN, SPACE- GROUP EXTINGUISHED REFLECTIONS REMOVED; AND ALL SYMMETRY-ALLOWED REFLECTIONS, INCLUDING WEAK REFLECTIONS MEASURED AS INSIGNIFICANT ABOVE BACKGROUND, INCLUDED. ------------------------------------------------------------------------ CONTROL DATA FILE "rogers.dat" ============ 1. TITLE (A). JOB TITLE (CRYSTAL NAME) 2. ITYPE (I1). INPUT FILE TYPE ITYPE = 0 UNFORMATTED, BINARY IH,IK,IL,FSQ,SIGFSQ,F,SIGF 1 UNFORMATTED, BINARY IH,IK,IL,FSQ,SIGFSQ 2 UNFORMATTED, BINARY IH,IK,IL,F ,SIGF 3 FORMATTED, ASCII IH,IK,IL,FSQ,SIGFSQ,F,SIGF 4 FORMATTED, ASCII IH,IK,IL,FSQ,SIGFSQ 5 FORMATTED, ASCII IH,IK,IL,F ,SIGF 3. FILE (A). INPUT FILE NAME 4. LATT (A). LATTICE SYMBOL. P, A, B, C, F, I, OR R. USED TO OBTAIN LATTICE-CENTERING MULTIPLICITY IN PROGRAM EVAL. 5. PTGP (A). POINT GROUP SYMBOL MUST BE ONE OF THE FOLLOWING. NO LEADING OR EMBEDDED BLANKS. TRICL. MONOCL. ORTHO. TETRAG. TRIG. HEXAG. RHOMB. CUB. 1 2 222 4 3 6 R3 23 -1 M MM2 -4 -3 -6 R-3 M3 2/M MMM 4/M 312 6/M R32 432 422 321 622 R3M -43M 4MM 31M 6MM R-3M M3M -42M 3M1 -6M2 -4M2 -31M -62M 4/MMM -3M1 6/MMM USED TO DETERMINE THE LAUE GROUP SYMMETRY AND REFLECTION MULTIPLICITY IN PROGRAM ROGERS OR PROGRAM LEVY, AND THE RECIPROCAL LATTICE POINT DEGENERACY, EPSILON(HKL), AND REFLECTION MULTIPLICITY IN PROGRAM EVAL. FOR NONCENTROSYMMETRIC STRUCTURES, REMEMBER TO GIVE THE (NONCENTROSYMMETRIC) POINT GROUP, NOT THE (CENTROSYMMETRIC) ----- ----- LAUE GROUP, EVEN IF ANOMALOUS SCATTERING WAS INSIGNIFICANT, OR WAS IGNORED, AND THE UNIQUE REFLECTION DATA DO NOT INCLUDE FRIEDEL OR BIJVOET PAIRS. 6. CELL(6) (6F10.0). LATTICE PARAMETERS, A, B, C (ANGSTROMS), ALPHA, BETA, GAMMA (DEGREES) 7. ZCELL (I10). NUMBER OF CRYSTAL CHEMICAL UNITS PER UNIT CELL 8. XRAY (A2). X-RAY SYMBOL (CU, MO, ETC.) 9. NEL (I10). NUMBER OF DIFFERENT CHEMICAL ELEMENTS IN THE CRYSTAL CHEMICAL UNIT 10. EL(I), XI(I) (A2,F10.0). ELEMENT SYMBOL AND NUMBER OF ATOMS OF THE ELEMENT IN THE CRYSTAL CHEMICAL UNIT. ONE RECORD PER ELEMENT 11. NANOM (I10). NUMBER OF ELEMENTS FOR WHICH ANOMALOUS DISPERSION CORRECTION TERMS ARE TO BE READ 12. EL(I), FP(I), FPP(I) (A2,2F10.0). ELEMENT SYMBOL AND ANOMALOUS DISPERSION CORRECTION TERMS. NANOM RECORDS, ONE RECORD PER ELEMENT. OMIT IF NANOM = 0 13. SMIN, SMAX (2F10.0) SMIN IF S = SIN(THETA)/LAMBDA .LT. SMIN, REFLECTION IS OMITTED FROM THE LEAST-SQUARES ANALYSIS (DEFAULT: SMIN = 0.0). SMAX IF S .GT. SMAX, REFLECTION IS OMITTED (DEFAULT: SMAX = 9.0 RECIPROCAL ANGSTROMS). DMIN (A) SMAX = SIN(THETA(MAX))/LAMBDA (A**-1) ---- ---- 10 0.05 9 0.05556 8 0.0625 7 0.07143 6 0.08333 5 0.1 4 0.125 3.5 0.14286 3 0.16667 2.5 0.2 2 0.25 1.5 0.33333 1 0.5 USE SMAX TO EXCLUDE DATA FROM HIGH-RESOLUTION SHELLS THAT WERE INCOMPLETELY MEASURED OR HAD FEW REFLECTIONS SIGNIFICANTLY ABOVE BACKGROUND (LESS THAN, SAY, 20% WITH I .GE. 3*SIGMA(I)). ------------------------------------------------------------------------ THE INPUT DATA ARE READ BY THE FOLLOWING CODE. . . . C C READ CONTROL DATA. C OPEN (UNIT=IO1,FILE='rogers.dat',STATUS='OLD') READ (IO1,'(A)') TITLE READ (IO1,*) ITYPE READ (IO1,'(A)') FILE READ (IO1,'(A)') LATT READ (IO1,'(A)') PTGP READ (IO1,*) CELL READ (IO1,*) ZCELL READ (IO1,'(A)') XRAY READ (IO1,*) NEL IF (ZCELL.EQ.0) ZCELL=1 F000=0 RMCELL=0 DO I=1,NEL READ (IO1,'(A2,F10.0)') EL(I),XI(I) CALL FTABLE (EL(I),ZI(I),RM(I),A1(I),B1(I),A2(I),B2(I),A3(I), & B3(I),A4(I),B4(I),C0(I),XRAY,FP(I),FPP(I)) XI(I)=ZCELL*XI(I) F000=F000+XI(I)*ZI(I) RMCELL=RMCELL+XI(I)*RM(I) END DO C C READ ANOMALOUS DISPERSION CORRECTIONS FOR WAVELENGTHS OTHER THAN CU OR C MO K-ALPHA. C READ (IO1,*,END=5) NANOM IF (NANOM.GT.0) THEN DO I=1,NEL FP(I)=0 FPP(I)=0 END DO DO I=1,NANOM READ (IO1,'(A2,2F10.0)') ELI,FPI,FPPI DO J=1,NEL IF (EL(J).EQ.ELI) THEN FP(J)=FPI FPP(J)=FPPI END IF END DO END DO END IF DATA SMIN,SMAX /2*0/ READ (IO1,*,END=5) SMIN,SMAX 5 CLOSE (UNIT=IO1,STATUS='KEEP') . . . IF (ITYPE.LT.3) THEN FORM='UNFORMATTED' ELSE FORM='FORMATTED' END IF OPEN (UNIT=IO1,FILE=FILEI,STATUS='OLD',FORM=FORM) . . . CALL READ1 (ITYPE,IUNIT,IEND,IH,IK,IL,FSQ,SIGFSQ) . . . C----------------------------------------------------------------------- SUBROUTINE READ1 (ITYPE,IUNIT,IEND,IH,IK,IL,FSQ,SIGFSQ) 1 IF (ITYPE.EQ.0) READ (IUNIT, END=9) IH,IK,IL,FSQ,SIGFSQ,F,SIGF IF (ITYPE.EQ.1) READ (IUNIT, END=9) IH,IK,IL,FSQ,SIGFSQ IF (ITYPE.EQ.2) READ (IUNIT, END=9) IH,IK,IL,F, SIGF IF (ITYPE.EQ.3) READ (IUNIT,*,END=9) IH,IK,IL,FSQ,SIGFSQ,F,SIGF IF (ITYPE.EQ.4) READ (IUNIT,*,END=9) IH,IK,IL,FSQ,SIGFSQ IF (ITYPE.EQ.5) READ (IUNIT,*,END=9) IH,IK,IL,F, SIGF IF (ITYPE.EQ.2.OR.ITYPE.EQ.5) THEN IF (F.LT.0) F=0 IF (SIGF.LT.0) SIGF=0 FSQ=F**2 SIGFSQ=MAX(2*F*SIGF,4*SIGF**2) END IF IF (SIGFSQ.LE.0) GO TO 1 RETURN 9 IEND=1 RETURN END C-----------------------------------------------------------------------