Single Crystal Data Refinement UPALS: ------------------------------------- G. McIntyre, ILL Grenoble Content ------- 1. Example 2. Program Description -------------------------------------------------------------------------------- 1. Expamle: (filename: xxx.UPA) ----------- TITLE BariumNITROPRUSSIATE 15K TIT2 1 BariumNITROPRUSSIAT, Spcgrp 4 CELL 19.1195 7.6096 8.6293 89.99590 89.8682 89.8314 WAVE 0.8373 LSCO 50 28 0 2 5 1 1 2 03 3 0 3 EXTD 0 0 1 2 3 SCREEN 0 2 1.0 WEIGHT 2 0 1.0 0.010 OUTPUT 0 1 2 0 0 2 2 0 0 123456789012345678901234567890 SPOUT LATT P,NONCENTRO SYMM X,Y,Z SYMM -X,-Y,1/2+Z TSELCT 11111111111111111111111111111111111111111111111111 PSELCT 100000000000 BA 10 BA 15 FE 20 FE 25 O1x 30 O1y 35 N4 40 XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456 PSELCT 1100100000111010000011101000001110100000111100000011110000001110100000 N5 45 N6 50 C2 55 C3 60 C4 65 C5 70 C6 75 XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456 PSELCT 1110100000111010000011101000001110100000111010000011101000001110100000 O2 80 H1 85 H2 90 O3 95 H31 100 H32 105 O4 110 XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456 PSELCT 1110100000111010000011101000001110100000111010000011101000001110100000 BA 10 FE 15 O1 20 N1 25 N2 30 N3 35 N4 40 XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456 PSELCT 1110100000111010000011101000001110100000111010000011101000001110100000 O2x45 O2 50 C2 55 C3 60 C4 65 C5 70 C6 75 XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456 PSELCT 0001000000000100000011101000001110100000111010000011101000001110100000 O2 80 H1 85 H2 90 O3 95 H31 100 H32 105 O4 110 XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456 PSELCT 1110100000111010000011101000001110100000111010000011101000001110100000 O2 80 H1 85 H2 90 O3 95 H31 100 H32 105 O4 110 XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456XYZNB23456 PSELCT 0001000000000100000000010000000001000000000100000000010000000001000000 H41 115 H42 120 XYZNB23456XYZNB23456 PSELCT 00010000000001000000 RESET SCAL 2.708404 BOVR 0.000000 XYZ BAx 0.402623 0.925684 0.241422 1.000000 5.070000 0 0 0 BISO BAx -0.079596 XYZ BAy 0.901680 0.070779 0.252752 1.000000 5.070000 0 0 0 BISO BAy 0.223933 XYZ FEx 0.657722 0.581869 0.240269 1.000000 9.450000 0 0 0 BISO FEx -0.284524 XYZ FEy 0.164861 0.420925 0.244093 1.000000 9.450000 0 0 0 BISO FEy 0.260950 XYZ O1x 0.783283 0.544372 0.242132 0.432995 5.803000 0 0 0 BISO O1x 1.307731 XYZ O1y 0.317724 0.472798 0.273517 0.630210 5.803000 0 0 0 BISO O1y 1.671736 XYZ N1x 0.750710 0.555148 0.240801 1.000000 9.360000 0 0 0 BISO N1x 0.516650 XYZ N1y 0.255769 0.447292 0.243430 1.000000 9.360000 0 0 0 BISO N1y 0.080958 XYZ N2x 0.502560 0.650851 0.232423 1.000000 9.360000 0 0 0 BISO N2x 3.193631 XYZ N2y 0.001441 0.334722 0.255474 1.000000 9.360000 0 0 0 BISO N2y 2.838069 XYZ N3x 0.635469 0.284866 0.484390 1.000000 9.360000 0 0 0 BISO N3x 1.389622 XYZ N3y 0.129195 0.713210 0.479172 1.000000 9.360000 0 0 0 BISO N3y 1.398801 XYZ N4x 0.661717 0.841228 0.515467 1.000000 9.360000 0 0 0 BISO N4x 2.285999 XYZ N4y 0.156660 0.136934 0.506193 1.000000 9.360000 0 0 0 BISO N4y 1.401594 XYZ N5x 0.654257 0.877145 -0.000484 1.000000 9.360000 0 0 0 BISO N5x 0.641649 XYZ N5y 0.155265 0.132399 -0.004371 1.000000 9.360000 0 0 0 BISO N5y 1.780371 XYZ N6x 0.629186 0.304502 -0.011123 1.000000 9.360000 0 0 0 BISO N6x 0.995681 XYZ N6y 0.132882 0.693895 0.987057 1.000000 9.360000 0 0 0 BISO N6y 1.156919 XYZ C2x 0.549101 0.632549 0.242245 1.000000 6.646000 0 0 0 BISO C2x 0.801564 XYZ C2y 0.046330 0.367742 0.247998 1.000000 6.646000 0 0 0 BISO C2y 1.128197 XYZ C3x 0.640339 0.413599 0.399999 1.000000 6.646000 0 0 0 BISO C3x -0.388089 XYZ C3y 0.141333 0.595085 0.397381 1.000000 6.646000 0 0 0 BISO C3y -0.164546 XYZ C4x 0.661872 0.750332 0.414002 1.000000 6.646000 0 0 0 BISO C4x -0.161798 XYZ C4y 0.154811 0.253664 0.408810 1.000000 6.646000 0 0 0 BISO C4y -0.109330 XYZ C5x 0.657725 0.768150 0.099542 1.000000 6.646000 0 0 0 BISO C5x 1.026246 XYZ C5y 0.161791 0.227502 0.097109 1.000000 6.646000 0 0 0 BISO C5y 0.475017 XYZ C6x 0.646882 0.390441 0.100195 1.000000 6.646000 0 0 0 BISO C6x 1.032856 XYZ C6y 0.147669 0.583332 0.087105 1.000000 6.646000 0 0 0 BISO C6y 0.938088 XYZ O2x 0.252548 0.885335 0.247691 0.609491 5.803000 0 0 0 BISO O2x 1.016603 XYZ O2y 0.754153 0.116226 0.249517 0.777867 5.803000 0 0 0 BISO O2y 1.016603 XYZ H21x 0.22290 0.87880 0.33360 0.001000 -3.739000 0 0 0 BISO H21x 7.321941 XYZ H21y 0.72290 0.12120 0.33360 0.001000 -3.739000 0 0 0 BISO H21y 7.321941 XYZ H22x 0.22670 0.93160 0.16240 0.001000 -3.739000 0 0 0 BISO H22x 4.158879 XYZ H22y 0.72670 0.06840 0.16240 0.001000 -3.739000 0 0 0 BISO H22y 4.158879 XYZ O3x 0.47630 0.24890 0.28830 0.001000 5.803000 0 0 0 BISO O3x 4.980269 XYZ O3y 0.97630 0.75110 0.28830 0.001000 5.803000 0 0 0 BISO O3y 4.980269 XYZ H31x 0.50730 0.25550 0.37030 0.001000 -3.739000 0 0 0 BISO H31x 4.158879 XYZ H31y 0.00730 0.74450 0.37030 0.001000 -3.739000 0 0 0 BISO H31y 4.158879 XYZ H32x 0.46870 0.36740 0.26770 0.001000 -3.739000 0 0 0 BISO H32x 4.158879 XYZ H32y 0.96870 0.63260 0.26770 0.001000 -3.739000 0 0 0 BISO H32y 4.158879 XYZ O4x 0.51670 0.02340 0.03980 0.001 5.803000 0 0 0 BISO O4x 1.036062 XYZ O4y 0.01670 0.97660 0.03980 0.001 5.803000 0 0 0 BISO O4y 1.036062 XYZ H41x 0.52040 0.13380 0.08770 0.001 -3.739000 0 0 0 BISO H41x 4.158879 XYZ H41y 0.02040 0.86620 0.08770 0.001 -3.739000 0 0 0 BISO H41y 4.158879 XYZ H42x 0.55580 -0.04100 0.07740 0.001 -3.739000 0 0 0 BISO H42x 4.158855 XYZ H42y 0.05580 0.04100 0.07740 0.001 -3.739000 0 0 0 BISO H42y 4.158855 XYZ O5x 0.49820 0.04480 0.00190 0.001 5.803000 0 0 0 BISO O5x 1.939847 XYZ O5y 0.99820 0.95520 0.00190 0.001 5.803000 0 0 0 BISO O5y 1.939847 XYZ H51x 0.46410 0.11760 -0.03130 0.001 -3.739000 0 0 0 BISO H51x 4.158879 XYZ H51y 0.96410 0.88240 0.96870 0.001 -3.739000 0 0 0 BISO H51y 4.158879 -------------------------------------------------------------------------------- 2. Program Description: ----------------------- ---------------- The UPALS System ---------------- FORTRAN Code: UPALSM.FOR: Hauptprogramm UPALSn.FOR; n=1,2,3,4 INCARD.FOR PRECRD.FOR TRNS1.FOR TRNS2.FOR Last Manual Update: October 1, 1992 Last Program Update: January 15, 1990 (all updated to ILL-Version of Jan. 90 local addaption see Appendix A) Note: For twinned crystals use UPALP2.FOR instead UPALS2.FOR Twinning now defined as F**2= p*Fc(hkl)**2 + (p-1) Fc(khl)**2 exchange of to an other (hkl) has to be defined in the source of the program an re-linked, p may be refined as first user-parameter 'YPAR' and varied with 'XSEL' as paramter number 1. Command-File, das die Files oben kompiliert und zusammenlinkt: Tasks: (1)---------> BLDUPALS.COM ---> UPALS.EXE BLDUPALSTWIN.COM ---> UPALSTWIN.EXE @[LNSLIB.SINGLECRYST.UPALS]UPALS.COM will automati- cally build both versions includig .OBJ files Das "Write-up" (Manual): [LNSLIB.SINGLECRYST.MANUAL] UPALSM.MAN Examples: (2)---------> [LNSLIB.SINGELCYRST.UPALS.SOURCES.EXAMPLES] TLRTU.COM: Command-File, das die Berechnung startet. TLPAR.DAT: Input "Control parameters". TLRTH.DAT: Input "Reflection data". Execution: (3)---------> interactive: UPALS input-file: name.UPA HKL-file: name.HKL (output e.g. from Program TBAR) Batch-Job: Submit/notify UPALS.BAT UPALS.BAT: set def disk_250_dat0:[USER.DATA] @[lnslib.singlecryst.upals]upals.com name TLRTU.COM startet UPALS.EXE und damit die ganze Berechnung. Er gibt dann Filenamen und Antworten, die gebraucht werden. Total 14 Files plus LNKUPALS. for comments: BITNET: SCHEFER@CAGEIR5A or Tel. (056) 99.25.27 UPALS (LNS-PSI) Page 1 1981-09-24 ******************************************************************** C C VAX 8750 VMS 5.01 UPALS 1981-09-24 C C ******************************************************************** C C UPALS - A full-matrix least-squares refinement program C written by J-O Lundgren, Institute of Chemistry, Uppsala,1972,1978 C Extinction correction and refinement according to the Becker-Coppens C formalism added by Kersti Hermansson, Uppsala, 1978. C Anharmonic thermal tensor refinement modified by G.J.Mcintyre, 1981. C Implemented on the ILL VAX by G.J.McIntyre, 1988. C C The program is based on program LALS, which was a revised version C of the Gantzel, Sparks and Trueblood program UCLALS1. C C C THE FOLLOWING TYPES OF PARAMETERS CAN BE REFINED IN THE PROGRAM C C A. OVERALL PARAMETERS .... C SCALE FACTOR(S), ISOTROPIC TEMPERATURE FACTOR, ISOTROPIC EXTINCTION C COEFFICIENT, ANISOTROPIC EXTINCTION COEFFICIENTS. C C B. ATOMIC PARAMETERS .... C FRACTIONAL COORDINATES, ISOTROPIC OR ANISOTROPIC THERMAL PARAMETERS, C GAMMA, DELTA, EPSILON AND ZETA TENSORS THAT CORRESPOND TO EITHER C EDGEWORTH OR GRAM-CHARLIER EXPANSIONS OF THE PROBABILITY DENSITY C FUNCTIONS (P.D.F.'S) (INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY, C VOL.IV, SECTION 5.2.3), C OCCUPANCY FACTORS C C C. DEFORMATION PARAMETERS ..... C MULTIPOLE DEFORMATION DENSITY FUNCTIONS ACCORDING TO HIRSHFELD C (1977). ISR. J. CHEM. VOL. 16, 226-229 (ETH-Nr. TH P C 826) C C D. ANY OTHER PARAMETERS AT THE USER'S DISCRETION. C C THE REFINEMENT IS BASED ON FO OR FO**2. FO OR FO**2 CAN BE GIVEN AS C INPUT. C UPALS (LNS-PSI) Page 2 1981-09-24 C REFLEXION DATA I/O C ------------------ C STANDARD INPUT ....... LOGICAL UNIT 10 C UNFORMATTED STANDARD REFLEXION FILE C (SEE 'REFLEXION DATA FILES - GENERAL DESCRIP- C TION'.) C NON-STANDARD INPUT ... VIA USER-WRITTEN SUBROUTINE REFLIN C STANDARD OUTPUT ...... LOGICAL UNIT 11 C UNFORMATTED FOURIER FILE C THE FOURIER FILE CONTAINS C IH,IK,IL,NSQ,FSQU,SIGE,SINL,TMOD,FCQU,COSU, C SINU,EXT. (SEE 'REFLEXION DATA FILES - GENERAL C DESCRIPTION' FOR EXPLANATION OF VARIABLES.) C C THE FOLLOWING ITEMS CAN BE READ INTO THE PROGRAM FOR EACH REFLEXION C IH,IK,IL,NSQ,YO,SIG,SINL,TMOD,E1,E2,E3,E4,E5,E6 C C NSQ = NO. OF THE SCALE FACTOR TO BE USED FOR THE REFLEXION. IF THIS C NUMBER IS ZERO IT WILL BE PUT EQUAL TO 1 IN THE FOLLOWING C CALCULATIONS. C YO = OBSERVED STRUCTURE FACTOR AMPLITUDE OR ITS SQUARE. C SIG = STANDARD DEVIATION OF YO. MAY BE ZERO IF IT IS LATER C CALCULATED IN THE PROGRAM. C SINL = SIN(THETA)/LAMBDA. THIS QUANTITY WILL BE CALCULATED IN THE C PROGRAM IF THE INPUT VALUE IS 0.0. C TMOD = THE (MODIFIED) MEAN PATH LENGTH THROUGH THE CRYSTAL OF THE C INCIDENT AND REFLECTED BEAM. MAY BE ZERO. THIS QUANTITY IS C NEEDED ONLY IF EXTINCTION CORRECTION IS MADE. C E1,.. = ANISOTROPIC EXTINCTION COMPONENTS AS OBTAINED IN DATAPH. C MAY BE ZERO. THESE COMPONENTS ARE NEEDED ONLY IF ANISOTROPIC C EXTINCTION CORRECTION IS MADE. C C IF THE INPUT REFLEXION FILE CONTAINS THE SQUARE OF THE OBSERVED C STRUCTURE FACTOR AMPLITUDE AND ITS SIGMA ( FO**2 AND SIGMA(FO**2) ) C AND REFINEMENT BASED ON FO IS REQUESTED, FO AND SIGMA(FO) WILL BE C CALCULATED FROM THE INPUT QUANTITIES AS C FO=SQRT(ABS(FO**2)) AND SIGMA(FO)=SIGMA(FO**2)/(2*FO) C IF FO=0, SIGMA(FO)=SIGMA(FO**2) WHICH SHOULD BE OF LITTLE IMPORTANCE C SINCE THE REFLEXION IS GENERALLY GIVEN ZERO WEIGHT IN AN FO REFINEMENT. C UPALS (LNS-PSI) Page 3 1981-09-24 C REFLEXION DATA SCREENING C ------------------------ C IN THE EARLY STAGES OF REFINEMENT IT IS OFTEN USEFUL TO BE ABLE TO C REDUCE THE NUMBER OF OBSERVATIONS ENTERING THE CALCULATIONS (E.G. C DELETE WEAK OR 'UNOBSERVED' REFLEXIONS). SOME OPTIONS FOR GIVING C ZERO WEIGHT TO GROUPS OF REFLEXIONS HAVE THEREFORE BEEN INCLUDED. C C 1. REFLEXIONS FOR WHICH YO IS LESS THAN RSIG*SIGMA(INPUT) CAN C BE GIVEN ZERO WEIGHT IN THE REFINEMENT OR BE DELETED FROM THE C CALCULATIONS. RSIG IS A USER-DEFINED CONSTANT. C C 2. REFLEXIONS FOR WHICH SINTHETA/LAMBDA.GT.SLMAX AND/OR C SINTHETA/LAMBDA.LT.SLMIN CAN BE GIVEN ZERO WEIGHT OR BE DELETED C FROM THE CALCULATIONS. SLMAX AND SLMIN ARE USER-DEFINED CONSTANTS. C C 3. A MAXIMUM OF FIFTY REFLEXIONS CAN BE GIVEN ZERO WEIGHT OR BE C DELETED ON SPECIAL REQUEST. THEIR INDICES MUST THEN BE PUNCHED C ON 'DELETE' CARDS. C C 4. FINALLY, THE USER HAS THE POSSIBILITY OF CHANGING OR DELETING C ANY REFLEXION USING THE REFLEXION DATA READING SUBROUTINE C REFLIN. C C C THE INPUT REFLEXIONS READ FROM THE (STANDARD OR NON-STANDARD) C REFLEXION DATA FILE ARE TRANSFERRED TO A 'WORKING FILE' - A TEMPORARY C DATA SET WHICH IS USED ONLY IN THE CURRENT JOB. C THE SIGMA CAN BE MODIFIED ACCORDING TO THE DIFFERENT TESTS JUST C DESCRIBED. A REFLEXION WITH A NEGATIVE OR ZERO MODIFIED SIGMA CAN C EITHER BE DELETED OR BE WRITTEN ONTO THE TEMPORARY FILE. IN THE C LATTER CASE IT WILL NOT BE INCLUDED IN THE REFINEMENT BUT IS INCLUDED C IN THE STRUCTURE FACTOR CALCULATION AND IS WRITTEN ONTO THE FOURIER C FILE. C C C WEIGHTING C --------- C THE WEIGHT OF AN INDIVIDUAL REFLEXION IN THE REFINEMENT IS C WTG=1/SIGMA(YO)**2 C A NEGATIVE OR ZERO SIGMA WILL GIVE THE WEIGHT 0.0. C C SIGMA CAN BE READ FROM THE TEMPORARY WORKING FILE OR BE CALCULATED C IN THE PROGRAM. C TWO DIFFERENT POSSIBILITIES FOR SIGMA CALCULATION ARE PROVIDED IN C THE PROGRAM. THE SIGMAS FOR REFLEXIONS WHICH HAVE BEEN REJECTED IN C THE DATA SCREENING TESTS WILL ALSO BE MODIFIED OR CALCULATED IN THE C SAME WAY AS THE OTHER REFLEXIONS. HOWEVER, THESE REFLEXIONS WILL C APPEAR IN THE OUTPUT LIST WITH A NEGATIVE SIGMA. C C 1. THE SIGMA READ FROM THE REFLEXION DATA FILE IS USED. IT IS C MODIFIED USING THE EXPRESSION C SIGMA(MOD) = SQRT((C1*SIGMA(INPUT))**2 + (C2*YO)**2) C C1 AND C2 ARE USER-DEFINED CONSTANTS, USUALLY 1.0 AND 0.01-0.05 C C 2. SIGMA IS CALCULATED IN A USER-SUPPLIED SUBROUTINE UPAWGT. C THE SIGMA PUT AT THE USER'S DISPOSAL FROM THE CALLING PROGRAM C IS SCALED AND CORRECTED FOR EXTINCTION. A NEGATIVE SIGMA C SIGNIFIES A REFLEXION WHICH HAS BEEN REJECTED IN AN RSIG, C SLMAX, SLMIN TEST ETC. UPALS (LNS-PSI) Page 4 1981-09-24 C WEIGHT ANALYSIS C --------------- C A CHECK OF THE WEIGHTS USED IN THE REFINEMENT IS MADE AFTER THE C LAST CYCLE OF REFINEMENT IN THE JOB. THE DATA STORED ON THE FOURIER C FILE IS THEN USED TO CALCULATE THE QUANTITY C WTG*(/YOE/-/YC/)**2 C AS A FUNCTION OF YO AND SIN(THETA) AS FOLLOWS C C 1. THE REFLEXION DATA ARE SORTED IN ASCENDING ORDER IN YOE AND C ARE DIVIDED INTO TEN EQUAL SUBSETS. FOR EVERY SUBSET THE QUANTITY C A = SUM(WTG*(/YOE/-/YC/)**2)/(NO. OF REFLEXIONS) C IS CALCULATED. THESE VALUES ARE NORMALIZED SUCH THAT C SUM(A)=10.0 WHERE THE SUMMATION IS MADE OVER THE TEN SUBSETS. C C 2. THE INTERVAL 0 TO SIN(THETAMAX) IS DIVIDED INTO TEN PARTS C SUCH THAT EVERY PART ENCLOSES THE SAME VOLUME OF RECIPROCAL C SPACE. FOR EVERY PART THE NORMALIZED QUANTITY C SUM(WTG*(/YOE/-/YC/)**2)/(NO. OF REFLEXIONS) C IS CALCULATED. C C A DELTA R PLOT IS MADE AFTER THE LAST CYCLE USING DATA STORED ON THE C FOURIER FILE. (SEE E.G. ABRAHAMS,S.C. AND KEVE,E.T. (1971) ACTA CRYST. C A27, 157-165. OR INTERNATIONAL TABLES VOL. IV (1974) P. 293.) C UPALS (LNS-PSI) Page 5 1981-09-24 C ANOMALOUS DISPERSION CORRECTIONS C -------------------------------- C C WHEN ANOMALOUS DISPERSION CORRECTIONS ARE INTRODUCED THE GENERAL C EXPRESSION FOR THE STRUCTURE FACTOR IS C C FC(H) = A(H) + IM*B(H) C C WHERE C A(H) = SUM(F(J)*COS(2*PI*H.X(J)) - SUM(F''(J)*SIN(2*PI*H.X(J)) C B(H) = SUM(F(J)*SIN(2*PI*H.X(J)) + SUM(F''(J)*COS(2*PI*H.X(J)) C C H STANDS FOR THE VECTOR H,K,L C X STANDS FOR THE VECTOR X,Y,Z C IM STANDS FOR IMAGINARY 'I' C F(J) IS THE REAL PART OF THE SCATTERING FACTOR FOR ATOM 'J'. F(J) C INCLUDES THE REAL PART OF THE ANOMALOUS DISPERSION (F') C F''(J) IS THE IMAGINARY PART OF THE ANOMALOUS DISPERSION FACTOR. C C FOR RECENT VALUES OF THE ANOMALOUS SCATTERING FACTORS SEE C D.T. CROMER AND D. LIBERMAN, J.CHEM.PHYS. 53, 1891-1898 (1970). C OR INTERNATIONAL TABLES VOL. IV (1974) PP. 149-150. C C THE STRUCTURE FACTOR USED IN THE LEAST-SQUARES PROCEDURES IS CALCULATED C USING THE ABOVE EXPRESSION. THE OBSERVED STRUCTURE FACTOR IS NOT C CORRECTED FOR ANOMALOUS DISPERSION. C C IN THE FOURIER CALCULATIONS THE ANOMALOUS DISPERSION CONTRIBUTIONS C SHOULD BE REMOVED FROM THE DATA. THE OBSERVED STRUCTURE FACTOR C WRITTEN ONTO THE FOURIER FILE IS THEREFORE MODIFIED USING THE C EXPRESSION C C FOE(NO ANOMAL) = FOE(ANOMAL)*(FC(NO ANOMAL)/FC(ANOMAL)) C C FC, COSA AND SINA WRITTEN ONTO THE FOURIER FILE DO NOT INCLUDE C EFFECTS OF ANOMALOUS DISPERSION ( FC = /FC/*COSA + IM*/FC/*SINA) C C IN A NON-CENTROSYMMETRIC STRUCTURE CONTAINING ANOMALOUS SCATTERERS C FRIEDEL'S LAW IS NO LONGER VALID. GREAT CARE SHOULD BE TAKEN NOT TO C AVERAGE REFLEXIONS WHICH ARE NO LONGER EQUIVALENT. ( SEE Y. OKAYA C IN 'CRYSTALLOGRAPHIC COMPUTING' ED. F.R. AHMED, P. 128, MUNKSGAARD, C COPENHAGEN (1970) OR INTERNATIONAL TABLES VOL. IV (1974) P 151 C C IN POLAR SPACE GROUPS THE KNOWLEDGE OF THE ABSOLUTE CONFIGURATION IS C ESSENTIAL WHEN THE ANOMALOUS SCATTERING FACTORS ARE SUFFICIENTLY LARGE. C C WITH THE USE OF A SINGLE CONTROL PARAMETER THE INDICES OF THE INPUT C REFLEXIONS (H,K,L) CAN BE TRANSFORMED TO (-H,-K,-L). THIS MAY BE C USEFUL WHEN ATTEMPTS ARE MADE TO DETERMINE THE ABSOLUTE CONFIGURATION C OF A STRUCTURE. (CARD 5 'NTAPE') C C C SCALE FACTOR REFINEMENT C ----------------------- C IN THE LEAST-SQUARES CALCULATIONS THE SCALE FACTOR REFINED IS THAT C MULTIPLYING YC. AFTER THE LEAST-SQUARES CYCLE HAS BEEN COMPLETED, C YC IS KEPT ON AN ABSOLUTE SCALE (SCALE FACTOR = 1.0) AND THE YO C VALUES ARE PUT ON THE DESIRED SCALE. C C WHEN MORE THAN ONE SCALE FACTOR IS BEING CONSIDERED, TWO MODES OF C SCALE REFINEMENT ARE ALLOWED. C 1. EACH SCALE FACTOR IS REFINED SEPARATELY C 2. AN OVERALL SCALE FACTOR IS REFINED. THE RESULTING CORRECTION C IS THEN APPLIED TO ALL SEPARATE SCALE FACTORS. UPALS (LNS-PSI) Page 6 1981-09-24 **************************************************************************** C Extinction refinement C --------------------- C Isotropic or anisotropic extinction correction can be made in the C program. It is possible to refine an isotropic extinction parameter C GISO or six (anisotropic) extinction parameters (G(I,J)) or a C combination of anisotropic and isotropic extinction. C C For a description of the extinction formalism used see: C Becker & Coppens (1974). Acta Cryst. A30, 129-153 C (1975). Acta Cryst. A31, 417-425. C C The Becker-Coppens extinction formalism is based on the validity of C the kinematical theory of x-ray diffraction. For a crystal to show C dynamical diffraction behaviour its thickness must be of the order C of the 'extinction length', i.e. V/(A*P*/Fc/*WAVE) where V is the cell C volume, A=E**2/(M*C**2) for x-rays and = 1.e-12 for neutrons and P C is the polarization factor. (see Becker,P. (1977). Acta Cryst. A33, C 243-249). Thus, if TBAR.lt.extinction length the kinematical C theory is valid. The ratio TBAR/extinction length is calculated C in the program for all reflexions on request. Note that for the C refined mosaic spread or domain radius to be physically meaningful C all symmetry operations must be included via the LATT card and the C SYMM cards, and the atomic scattering factors must be in units C appropriate to A so that Fc is the calculated structure factor for the C complete unit cell. The units of 10**-12 cm for neutrons give structure C factors that are usually less than 1.0. To give structure factors that C are of similar magnitude to X-ray structure factors and to give a more C attractive print-out the neutron atomic scattering factors are assumed to C be in Fermis (i.e 10**-13 cm). C UPALS (LNS-PSI) Page 7 1981-09-24 C REFINEMENT OF USER-DEFINED PARAMETERS C ------------------------------------- C ANY USER-DEFINED PARAMETER CAN BE REFINED IN THE PROGRAM. C C DERIVATIVES FOR NON-STANDARD PARAMETERS ARE CALCULATED IN THE C USER-WRITTEN SUBROUTINE UPADRV. C C TO GET ACCESS TO NECESSARY ARRAYS FOR DERIVATIVES, ATOMIC PARAMETERS C CONTROL INTEGERS ETC., THE USER MUST INCLUDE THE NECESSARY COMMON BLOCKS. C C THE DERIVATIVES FOR THE REFINED PARAMETERS ARE ACCUMULATED IN ARRAYS C DRV1 AND DRV2. DERIVATIVES OF TYPE DA/DP ARE IN DRV1 AND OF TYPE DB/DP C IN DRV2. C THE INDEX M TO BE USED FOR THE FIRST NON-STANDARD PARAMETER IS C CALCULATED AS FOLLOWS C M = NSKA + 9 + NISO*5 + NANISO*10 + NGAMMA*10 + NDELTA*15 C + NEPSIL*21 + NZETA*28 C NSKA = NO. OF REFINED SCALE FACTORS C NISO = NO. OF REFINED ISOTROPIC ATOMS C NANISO = NO. OF REFINED ANISOTROPIC ATOMS C NGAMMA = -''- WITH ALSO A GAMMA TENSOR C NDELTA = -''- WITH ALSO A DELTA TENSOR C NEPSIL = -''- WITH ALSO AN EPSILON TENSOR C NZETA = -''- WITH ALSO A ZETA TENSOR C C TO MODIFY THE SHIFTS ON THE NON-STANDARD PARAMETERS USE SUBROUTINE C UPAMOD. THIS SUBROUTINE IS GENERALLY INCLUDED AS A DUMMY SUBROUTINE. C C C CONSTRAINTS C ----------- C A TRIVIAL CONSTRAINT IS A RESTRICTION ON THE REFINEMENT INTRODUCED C BY A PARAMETER SELECTION OR A RESET CARD. C C THE SIMPLEST TYPE OF A TRIVIAL CONSTRAINT IS THAT A PARAMETER IS C FIXED TO ITS INPUT VALUE. THIS IS ACCOMPLISHED BY PUTTING A ZERO C FOR THE PARAMETER ON THE PARAMETER SELECTION CARD. C C A SECOND TYPE OF TRIVIAL CONSTRAINT IS WHEN TWO OR MORE PARAMETERS C ARE RELATED TO EACH OTHER IN A SIMPLE WAY, E.G. THE COORDINATES OF C AN ATOM ARE OF THE TYPE X,X,Z. THE X COORDINATE IS THEN REFINED C IN A NORMAL WAY AND THE SHIFT OBTAINED ON THIS PARAMETER IS APPLIED C ALSO TO THE Y COORDINATE, WHICH HAS NOT BEEN REFINED. CONSTRAINTS OF C THIS TYPE ARE ACCOMPLISHED USING THE RESET CARDS (AND THE PARAMETER C SELECTION CARDS). C C NON-TRIVIAL CONSTRAINTS DEMAND SOME PROGRAMMING EFFORTS OF THE C USER. SEE ABOVE - 'REFINEMENT OF USER-DEFINED PARAMETERS'. UPALS (LNS-PSI) Page 8 1981-09-24 C PROGRAM DIMENSIONS C ------------------ C MAXIMUM NO. OF ATOMS 100 C MAXIMUM NO. OF PARAMETERS 1020 C MAXIMUM NO. OF SCALE FACTORS 20 C MAXIMUM NO. OF SYMMETRY CARDS 48 C MAXIMUM NO. OF SCATTERING FACTOR TABLES 10 C C THE NUMBER OF PARAMETERS IS CALCULATED AS C NUMBER OF SCALE FACTORS + (NUMBER OF ISOTROPIC ATOMS)*5 + C + (NUMBER OF ANISOTROPIC ATOMS)*10 + (NUMBER OF GAMMA TENSOR C ATOMS)*10 + (NUMBER OF DELTA TENSOR ATOMS)*15 + (NUMBER OF EPSILON C TENSOR ATOMS)*21 + (NUMBER OF ZETA TENSOR ATOMS)*28 + 8 C C THE MAXIMUM NUMBER OF REFINED PARAMETERS IS DETERMINED BY THE THE SIZE C OF THE ARRAY A FOR THE LS MATRIX. THE DIMENSION OF A CAN BE CHANGED C BY THE USER. TO REFINE NPAR PARAMETERS THE ARRAY A MUST BE DIMENSIONED C TO AT LEAST (NPAR+1)*(NPAR+2)*0.5 WORDS. C C THE PROGRAM USES THE OBJECT-TIME-DIMENSION FEATURE FOR THE ARRAY C USED FOR THE LEAST-SQUARES MATRIX, I.E. THE DIMENSION OF THIS ARRAY C CAN EASILY BE CHANGED BY THE USER. THE PROGRAM AS STORED ON THE DISC C IS DIMENSIONED TO REFINE A MAXIMUM OF 157 PARAMETERS IN A 208K REGION. C C REGION ARRAY SIZE MAX. NO. OF REFINED PARAMETERS C 208K A(12600) 157 C 260K A(25700) 225 C 312K A(38800) 277 C 364K A(51800) 320 C C C LOGICAL UNITS USED IN THE PROGRAM C --------------------------------- C NRIT - 5 SYSTEM INPUT C NWOT - 6 SYSTEM LIST OUTPUT C NPUN - 7 SYSTEM PUNCH OUTPUT C NDATAP - 10 STANDARD REFLEXION DISC OR TAPE FILE C NANSTP - 11 FOURIER FILE C NORF - 12 ORFFE FILE C N1800 - 14 IBM 1800 TAPE C NDISTP - 15 DISTAN FILE C NDFX - 16 DEFSUP FILE C NWORK - 50 TEMPORARY WORKING FILE UPALS (LNS-PSI) Page 9 1981-09-24 C VARIABLE SUBROUTINES C -------------------- CC--- UPALS MAIN PROGRAM. REDIMENSION LS-MATRIX HERE IF NECESSARY. CC--- THE DIMENSION IN THE STANDARD VERSION IS A(12600) C DIMENSION A(XXXXX) C CALL UPALSX(A,XXXXX) C STOP C END C C C READ (NON-STANDARD) REFLEXION DATA C C SUBROUTINE REFLIN(IH,IK,IL,NSQ ,YO,SIGMA,SINL,TMOD,E1,E2,E3, C 1 E4,E5,E6) CC--- READ INPUT REFLEXIONS. RETURN WITH IH=999 AS SENTINEL FOR END OF CC REFLEXIONS. IH, IK, IL, NSQ ARE FOUR-BYTE INTEGERS. C RETURN C END C C C CALCULATE WEIGHTS TO BE USED IN THE REFINEMENT C C SUBROUTINE UPAWGT CC--- DUMMY SUBROUTINE CC--- CALCULATE OR MODIFY SIGMA. WEIGHT=1/SIGMA**2 CC--- A NEGATIVE OR ZERO SIGMA FROM THE CALLING PROGRAM SIGNIFIES A REFLEXION CC--- WHICH HAS BEEN REJECTED IN A RSIG, SLMAX, SLMIN ETC. TEST. CC---** THE NECESSARY COMMON BLOCKS HAVE TO BE INCLUDED HERE BY THE USER ** C COMMON /WGT/ IH,IK,IL,NSQ,YOE,YC,EXTINC,EXTINV,SIGMA,SINL C RETURN C END C C C CALCULATE DERIVATIVES FOR NON-STANDARD PARAMETERS C C SUBROUTINE UPADRV CC--- DUMMY SUBROUTINE CC--- ** THE NECESSARY COMMON BLOCKS HAVE TO BE INCLUDED BY THE USER ** C RETURN C END C C C MODIFY SHIFTS OBTAINED FOR REFINED PARAMETERS C C SUBROUTINE UPAMOD CC--- DUMMY SUBROUTINE CC--- ** THE NECESSARY COMMON BLOCKS HAVE TO BE INCLUDED BY THE USER ** C RETURN C END C C C RESET ORDINARY ATOMIC PARAMETERS USING SHIFTS OBTAINED FOR NON- C -STANDARD PARAMETERS. THIS SUBROUTINE IS CALLED ONLY WHEN NON- C -STANDARD PARAMETERS ARE REFINED. C C SUBROUTINE UPASET CC--- DUMMY SUBROUTINE CC--- ** THE NECESSARY COMMON BLOCKS HAVE TO BE INCLUDED BY THE USER ** C RETURN C END UPALS (LNS-PSI) Page 10 1981-09-24 C LIST OF SUBROUTINES AND THEIR FUNCTION C -------------------------------------- C UPALSX - DIRECTS THE PROGRAM FLOW C UPALS1 - READS AND LISTS INPUT CONTROL CARDS C UPALS2 - READS AND LISTS INPUT CONTROL CARDS C UPALS3 - CALCULATES STRUCTURE FACTORS AND DERIVATIVES C UPAL31 - CALCULATES STRUCTURE FACTORS AND DERIVATIVES C UPALS4 - PUTS OUT R-VALUES FOR EACH CYCLE C UPALS5 - SOLVES FOR THE PARAMETER SHIFTS AND INVERTS MATRIX C UPALS6 - APPLIES SHIFTS TO THE PARAMETERS AND CALCULATES E.S.D.'S C UPALS7 - LISTS AND PUNCHES NEW PARAMETERS. WRITES NEW PARAMETERS C ONTO DISTAN FILE C UPALS8 - PRINTS CORRELATION MATRIX. WRITES INPUT FILE FOR ORFFE C AND DEFSUP C UPALS9 - MAKES THE WEIGHT ANALYSIS. PUTS OUT R-VALUES FOR C DIFFERENT GROUPS OF REFLEXIONS C REFLIN - READS NON-STANDARD REFLEXION FILE (USER-WRITTEN) C TRNS1 - INTERPRETS 'LATTICE' CARDS C TRNS2 - INTERPRETS 'SYMMETRY' CARDS C UPABLD - BUILDS THE LS MATRIX C UPADRV - CALCULATES NON-STANDARD DERIVATIVES (USER-WRITTEN) C UPAEXT - CALCULATES EXTINCTION CORRECTIONS C UPAHED - PUTS OUT HEADER ON EVERY PAGE OF OUTPUT C UPAMOD - MODIFIES PARAMETER SHIFTS (USER-WRITTEN) C UPAREF - READS REFLEXION DATA AND CREATES THE TEMPORARY C WORKING FILE C UPARPL - CALCULATES DELTA R PLOTS C UPASET - TRANSFORMS PARAMETERS ETC. AT USER'S DISCRETION, E.G. C WHEN CONSTRAINTS ARE APPLIED OR WHEN USER-DEFINED C PARAMETERS ARE REFINED (USER-WRITTEN) C UPATES - TEST FOR NON-POSITIVE DEFINITE TEMPERATURE FACTOR C COEFFICIENTS C UPAWGT - CALCULATES OR MODIFIES SIGMA USED FOR WEIGHTING C (USER-WRITTEN) C C C SMALL GLOSSARY FOR THE WRITE-UP AND PROGRAM OUTPUT. C --------------------------------------------------- C FO = OBSERVED STRUCTURE FACTOR AMPLITUDE (AS READ FROM INPUT) C FOK = FO*SKAL, SCALED FO C FOE = FO*SKAL*EXT, FO, SCALED AND CORRECTED FOR EXTINCTION C FC = CALCULATED STRUCTURE FACTOR AMPLITUDE ON AN ABSOLUTE SCALE C EXT = EXTINCTION CORRECTION. MULTIPLIES YO. C YC = FC OR FC**2 C YO = FO OR FO**2 C YOK = FO*SKAL OR (FO*SKAL)**2 C YOE = YOK*EXT C C FO IS USED IN THIS WRITE-UP TO SIGNIFY THE OBSERVED STRUCTURE FACTOR C AMPLITUDE. WHEN FO**2 IS REFERRED TO IT IS EXPLICITLY STATED. C YO IS USED TO SIGNIFY EITHER OF THESE TWO QUANTITIES C SIGMA AND SIGMA(YO) ARE USED SYNONYMOUSLY. UPALS (LNS-PSI) Page 11 1981-09-24 C SUMMARY OF INPUT CARDS FOR PROGRAM UPALS. C ========================================= C C CARDS MARKED WITH AN ASTERISK (*) ARE NOT ALWAYS INCLUDED. C C CARD 1 - TITLE CARD 1 C CARD 2 - TITLE CARD 2 C CARD 3 - CELL DIMENSIONS C CARD 4 - WAVELENGTH C CARD 5 - REFINEMENT CONTROL CARD C CARD 6 - REFINEMENT CONTROL CARD C CARD 7 - REFLEXION DATA SCREENING CONTROL CARD C CARD 8 - WEIGHTING FUNCTION CARD C * CARD SET 9 - REFLEXION DELETION CARDS C CARD 10 - OUTPUT CONTROL CARD C CARD 11 - SPECIAL OUTPUT CONTROL CARD C * CARD SET 12 - SCATTERING FACTORS C CARD 13 - LATTICE CARD C CARD SET 14 - SYMMETRY CARDS C CARD SET 15 - TEMPERATURE FACTOR SELECTION CARDS C * CARD SET 16 - PARAMETER SELECTION CARDS C CARD SET 17 - RESET CARDS C CARD SET 18 - SCALE FACTORS C CARD 19 - OVERALL TEMPERATURE FACTOR C * CARD 20 - ISOTROPIC EXTINCTION COEFFICIENT C * CARD SET 21 - ANISOTROPIC EXTINCTION COEFFICIENTS C CARD SET 22 - ATOMIC PARAMETERS C * CARD SET 23 - DEFORMATION FUNCTIONS SELECTION CARDS C * CARD SET 24 - DEFORMATION PARAMETERS C * CARD SET 25 - EXTRA USER-DEFINED PARAMETERS C * CARD 26 - CONTROL CARD FOR DISTAN C * CARD 27 - E.S.D.'S OF CELL DIMENSIONS C * CARD SET 28 - REFLEXION DATA CARDS C * CARD SET 29 - Analytical Scattering factor C * CARD SET 30 - Deformation Parameter Selection Card UPALS (LNS-PSI) Page 12 1981-09-24 C DETAILED DESCRIPTION OF INPUT CARDS FOR PROGRAM UPALS C ===================================================== C C--- CARD 1 - TITLE CARD. FORMAT(A4,4X,I2,17A4) C C COL. PARAM. COMMENTS C 1- 4 ID 'TITLE' C ----- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-78 TIT ANY HOLLERITH INFORMATION WHICH WILL BE PRINTED C AS HEADING ON EVERY PAGE OF OUTPUT. THE DATE WILL C BE PROVIDED AUTOMATICALLY BY THE PROGRAM. C C C--- CARD 2 - TITLE CARD. FORMAT(A4,4X,I2,I5,15A4) C C COL. PARAM. COMMENTS C 1- 4 ID 'TIT2' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 NSERI SERIES NO. (IT IS SUGGESTED THAT EACH CALCULATION C FOR A COMPOUND IS GIVEN A SEPARATE SERIES NO.) C 16-75 COMPD COMPOUND NAME C C C--- CARD 3 - CELL DIMENSIONS. FORMAT(A4,4X,I2,7F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'CELL' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-20 U A,B,C,ALPHA,BETA,GAMMA IN ANGSTROMS AND DEGREES C ETC. C C C--- CARD 4 - WAVELENGTH IN ANGSTROMS. FORMAT(A4,4X,I2,7F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'WAVE' C ---- C 9-10 BLANK C 11-20 SCLUN WAVELENGTH UPALS (LNS-PSI) Page 13 1981-09-24 C--- CARD 5 - CONTROL CARD. FORMAT(A4,4X,I2,14I5) C C COL. PARAM. COMMENTS C 1- 4 ID 'LSCO' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 NSF NO. OF ATOMS (IN CARD SET 22) C 16-20 NLS NO. OF ATOMS TO BE REFINED. IN CARD SET 22 THESE C ATOMS MUST PRECEDE ATOMS WHICH ARE NOT REFINED. C PUT NLS=0 IF NITER=0. C 21-25 NTBL NO. OF SCATTERING FACTOR TABLES C 26-30 NEQV NO. OF SYMMETRY CARDS (SEE CARD SET 14) C 31-35 NITER NO. OF ITERATIONS TO BE PERFORMED. PUT NITER=0 FOR C STRUCTURE FACTOR CALCULATION ONLY. C 36-40 NSKA NO. OF SCALE FACTORS C 41-45 NSIND 0 OR 1 FOR REFINEMENT OF OVERALL SCALE FACTOR. C 2 FOR REFINEMENT OF INDIVIDUAL SCALE FACTORS. C 46-50 NEGTEM 0 OR 1 THE REFINEMENT IS TERMINATED IF THE TEMP. C FACTOR COEFF. ARE NOT POSITIVE DEFINITE. C 2 'NEGATIVE'TEMP.FACTORS ARE REFINED. C 51-55 NTAPE 0,1 OR REFLEXION DATA INPUT FROM STANDARD DISK C -1 OR TAPE FILE. C C 2 or -2 REFLEXION DATA INPUT VIA THE USER WRITTEN C 3 or -3 SUBROUTINE REFLIN. C NTAPE=2: 2 Lines with Numor first as from TBAR C NTAPE=3: 1 Line with H,K,L,F,DF,SCALENR,TBAR [,E1-6] C E1 to E6 only if anisotropic extinction calculated C NTAPE=-1, -2 or -3 MEANS THAT H,K,L IS TRANSFORMED C TO -H,-K,-L FOR ALL REFLEXIONS WHEN THE C WORKING FILE IS WRITTEN. THIS MAY BE USEFUL C WHEN ABSOLUTE CONFIGURATION IS DETERMINED. C IF THIS OPTION IS USED THE INDICES ON THE C REFLEXION DELETION CARDS (CARD SET 8) SHOULD C NOT BE CHANGED. THE TEST IS MADE BEFORE THE C TRANSFORMATION. C 56-60 NFSQ 0 OR 1 FO AS INPUT. REFINEMENT BASED ON FO. C 2 FO**2 AS INPUT. REFINEMENT BASED ON FO. C 3 FO**2 AS INPUT. REFINEMENT BASED ON FO**2. C TO AVOID DIVERGENCE OF THE REFINEMENT THE C FIRST CYCLES SHOULD ALWAYS BE BASED ON FO. C 61-65 MEXTC NOT USED C 66-70 NTECH 0 OR 1 X-RAY DATA, Atomic scattering factors in as the C coefficients of a 5 term exponential expansion: C A(i)*exp(B(i)) + C, i=1,4 C 2 X-Ray Data, Atomic scattering factors is a a C table of f vs sin(theta)/wavelength C 3 Neutron data C 4 for standard test cases UPALS (LNS-PSI) Page 14 1981-09-24 C--- CARD 6 - REFINEMENT CONTROL CARD. FORMAT(A4,4X,I2,14I5) C C COL. PARAM. COMMENTS C 1-4 ID 'EXTD' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 NEXTC 0 OR 1 NO EXTINCTION CORRECTION C 2 ISOTROPIC EXTINCTION C 3 ANISOTROPIC EXTINCTION TYPE I C 4 ANISOTROPIC EXTINCTION TYPE II C 5 ANISOTROPIC GENERAL CASE, ANISO I + ISO II C 6 CONVERT ISOTROPIC TO ANISOTROPIC TYPE I C 7 CONVERT ISOTROPIC TO ANISOTROPIC TYPE II C 16-20 KINEMA 0 OR 1 NO CALCULATION OF TBAR/EXTINCTION LENGTH C 2 CALCULATE TBAR/EXTINCTION LENGTH C 21-25 NTYPEX 1 TYPE I ISOTROPIC C 2 TYPE II ISOTROPIC C 3 GENERAL ISOTROPIC C 26-30 NDISTR 0 OR 1 GAUSSIAN DISTRIBUTION OF MOSAIC BLOCKS C 2 LORENTZIAN DISTRIBUTION OF MOSAIC BLOCKS C 31-35 MOSAIK 0 OR 1 ANISOTROPY OF MOSAIC BLOCKS ACCORDING TO C COPPENS & HAMILTON C 2 ANISOTROPY OF MOSAIC BLOCKS ACCORDING TO C NELMES & THORNLEY C (FOR ANISOTROPIC TYPE I) C 36-40 ITECH 0 OR 1 X-RAYS, NO MONOCHROMATOR C 2 X-RAYS, MONOCHROMATOR (GRAPHITE) C 3 NEUTRONS C 41-45 NXPAR NO. OF EXTRA USER-DEFINED PARAMETERS (CARD SET 25) C 46-50 NDEF NO. OF DEFORMATION PARAMETERS (CARD SET 24) C 51-55 NDXG 1 GAUSSIAN RADIAL DEPENDENCE OF DEFORMATION FCNS C 2 EXPONENTIAL RADIAL DEPENDENCE C 56-60 NANH 1 ANHARMONIC TEMP. FACTORS (IF PRESENT) CORRESPOND C TO EDGEWORTH (CUMULANT) EXPANSIONS OF THE P.D.F.'S. C 2 ANHARMONIC TEMP. FACTORS (IF PRESENT) CORRESPOND C TO GRAM-CHARLIER EXPANSIONS OF THE P.D.F.'S. C--- CARD 7 - REFLEXION DATA SCREENING CONTROL CARD. C FORMAT(A4,4X,I2,2I5,6F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'SCREEN' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 NMUCH IF NMUCH.GT.0 THE REFINEMENT WILL BE BASED ON THE C FIRST NMUCH REFLEXIONS. C 16-20 NDES 0 OR 1 YO WITH SIGMA.LE.0.0 IS NOT INCLUDED IN THE C CALCULATIONS. THE REFLEXION WILL NOT BE C WRITTEN ONTO THE TEMPORARY WORKING FILE. C 2 YO WITH SIGMA.LE.0.0 IS GIVEN ZERO WEIGHT IN C THE REFINEMENT. HOWEVER, THE STRUCTURE FACTOR C IS CALCULATED AND THE REFLEXION WILL BE WRITTEN C ONTO THE FOURIER FILE AND/OR IBM 1800 TAPE C IF REQUESTED. C 21-30 RSIG ON READING THE INPUT REFLEXION DATA, A REFLEXION IS C GIVEN SIGMA=-SIGMA IF YO.LE.RSIG*SIGMA(YO). SIGMA(YO) C IS THE SIGMA SUPPLIED WITH THE REFLEXION. NOTE THAT A C NEGATIVE RSIG MAY BE NEEDED IF NEGATIVE FSQ'S ARE C INCLUDED. C 31-40 SLMAX REFLEXIONS WITH SINTHETA/LAMBDA.GT.SLMAX ARE GIVEN C SIGMA=-SIGMA OR 0.0. NO TEST IS MADE IF SLMAX=0.0 C 41-50 SLMIN REFLEXIONS WITH SINTHETA/LAMBDA.LT.SLMIN ARE GIVEN C SIGMA=-SIGMA OR 0.0. NO TEST IS MADE IF SLMIN=0.0 C 51-60 FMAX TOTAL NUMBER OF ELECTRONS IN THE UNIT CELL (F(000)). C MUST BE INCLUDED FOR DEFORMATION REFINEMENT. UPALS (LNS-PSI) Page 15 1981-09-24 C--- CARD 8 - WEIGHTING FUNCTION CARD. FORMAT(A4,4X,I2,2I5,6F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'WEIGHT' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 NVIKT 0 OR 1 SIGMA=1.0 C 2 SIGMA IS SUPPLIED WITH DATA. SIGMA WILL BE C MODIFIED ACCORDING TO THE EXPRESSION C SIGMA(MOD)=SQRT((C1*SIGMA)**2+(C2*YO)**2) C 5 WEIGHTS ARE CALCULATED IN USER SUPPLIED C SUBROUTINE UPAWGT C 16-20 NDUM NO. OF CARDS IN CARD SET 9 (REFLEXION DELETION CARDS) C 21-30 C1 CONSTANT AS DEFINED ABOVE C 31-40 C2 CONSTANT AS DEFINED ABOVE C 41-50 C3 NOT USED C 51-60 AQQ IF (YOE/YC).LT.AQQ OR (YOE/YC).GT.BQQ THE REFLEXION C 61-70 BQQ IS GIVEN ZERO WEIGHT IN THE REFINEMENT. HOWEVER, C IT IS INCLUDED IN THE WEIGHT ANALYSIS. NO TEST IS C MADE FOR ZERO ENTRY. C C C--- CARD SET 9 - REFLEXION DELETION CARDS. FORMAT(A4,4X,I2,14I5) C NDUM CARDS. ONE REFLEXION PER CARD. MAXIMUM 50 CARDS. C C COL. PARAM. COMMENTS C 1- 4 ID 'DELETE' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NUMBER C 11-15 IJK A REFLEXION WITH INDICES IJK, JIK, KIJ GIVEN HERE C 16-20 JIK IS GIVEN SIGMA=-SIGMA OR 0.0 C 21-25 KIJ UPALS (LNS-PSI) Page 16 1981-09-24 C--- CARD 10 - OUTPUT CONTROL CARD. FORMAT(A4,4X,I2,14I5) C C COL. PARAM. COMMENTS C 1- 4 ID 'OUTPUT' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 NSUPP 0 OR 1 H,K,L,YOE ETC. PRINTED AFTER THE LAST CYCLE C 2 H,K,L,YOE ETC. PRINTED BEFORE THE FIRST AND C AFTER THE LAST CYCLE. C 3 H,K,L,YOE ETC. PRINTED BEFORE THE FIRST AND C AFTER EVERY CYCLE. C 4 NO PRINTING OF H,K,L,YOE ETC. C 10,11,12,13 AS FOR 0,1,2,3 BUT ONLY REFLEXIONS C WITH /DELTA/SIGMA/.GT.1.0 ARE LISTED C 20,21,22,23 AS FOR 0,1,2,3 BUT ONLY REFLEXIONS C WITH /DELTA/SIGMA/.GT.2.0 ARE LISTED C ETC. C 16-20 NFOB 0 OR 1 PRINT ELEMENTS OF CORRELATION MATRIX C LARGER THAN 0.5 C 2 PRINT ALL ELEMENTS OF THE CORRELATION MATRIX. C 3 SUPPRESS PRINTING OF THE CORRELATION MATRIX. C 21-25 NFOUR 0 OR 1 REFLEXION DATA IS NOT STORED FOR FOURIER CALC. C 2 REFLEXION DATA STORED FOR FOURIER CALC. C LOGICAL UNIT = 11 C THIS FILE IS USED ALSO FOR WEIGHT ANALYSIS, C DELTA R PLOTS ETC. AND MUST BE SAVED IF THESE C TYPES OF ANALYSIS ARE WANTED. C 26-30 NORF 0 OR 1 NO ORFFE FILE C 2 PARAMETERS AND CORRELATION MATRIX ARE SAVED C AFTER THE LAST CYCLE FOR USE IN ORFFE. C LOGICAL UNIT = 12 C 31-35 NDISTA 0 OR 1 NO DISTAN FILE. C 2 THE PROGRAM WILL WRITE AN INPUT FILE FOR C THE DISTANCE-AND-ANGLE PROGRAM AFTER THE C LAST CYCLE. LOGICAL UNIT = 15 C 36-40 NPUNCH 0 OR 1 DO NOT PUNCH PARAMETER CARDS C 2 PUNCH PARAMETER CARDS AFTER THE LAST CYCLE C 41-45 NPESD 0 OR 1 DO NOT PUNCH E.S.D.'S C 2 PUNCH E.S.D.'S FOR ATOMIC PARAMETERS AFTER C THE LAST CYCLE. C 46-50 N1800 0 OR 1 NO TAPE FOR IBM 1800 C 2 WRITE A TAPE FOR IBM 1800 AFTER THE LAST CYCLE C (FORMATTED STANDARD FILE (EXTENDED)) C FORMAT(4I6,14E13.6) C IH,IK,IL,NSQ,YOE,SIGE,SINL,TMOD,E1,...,E6, C FC,COSA,SINA,EXT C IF REFINEMENT WAS ON FO , YOE = FOE C IF REFINEMENT WAS ON FO**2 , YOE = FOE**2 C E1,...,E6 ARE ZERO IF NO SUCH COMPONENTS HAVE C BEEN USED. C LOGICAL UNIT = 14 C 51-55 NDSUP 0 OR 1 NO DEFSUP FILE C 2 WRITE COVARIANCE MATRIX FOR DEFSUP. LOG UNIT 16 C--- CARD 11 - SPECIAL OUTPUT CONTROL CARD. FORMAT(A4,4X,I2,14I5) C C COL. PARAM. COMMENTS C 1- 4 ID 'SPOUT' C ----- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 IPUN 0 NO PRINTING OF LS MATRIX ELEMENTS C 1 PRINT DIAGONAL ELEMENTS OF LS MATRIX C 2 PRINT COMPLETE LS MATRIX AND VECTOR C 16-20 NSP1 THE DERIVATIVES (DA/DP AND DB/DP) FOR PARAMETERS C 21-25 NSP2 NSP1 TO NSP2 WILL BE PRINTED FOR THE FIRST NUMAN C 26-30 NUMAN REFLEXIONS IN THE FIRST CYCLE. THE DERIVATIVES ARE C PRINTED PRIOR TO ANY MODIFICATION CAUSED BY THE C RESET CARDS. UPALS (LNS-PSI) Page 17 1981-09-24 C C--- CARD SET 12 - X-RAY SCATTERING FACTORS. FIVE CARDS FOR EACH TYPE OF C ATOM. INCLUDED ONLY IF NTECH=0 OR 1 (X-RAYS) C C CARDS 1-4 OF CARD SET 11 CONTAIN SINTH/LAMBDA AND SCATTERING FACTOR. C FORMAT(A4,4X,I2,A4,6X,6(F4.2,F6.3)) C MAXIMUM 21 ENTRIES IN EACH TABLE. THE INTERPOLATION C PROCEDURE USED REQUIRES THAT THE SCATTERING FACTORS FOR C AT LEAST TWO SINT/LAMBDA VALUES HIGHER THAN THE HIGHEST C REFLEXION SINT/LAMBDA VALUE ARE GIVEN. C C COL. COMMENTS C 1- 4 'XSCA' C ---- C 9-10 BLANK OR SEQUENCE NO. C 11-14 SCATTERING FACTOR TYPE. (EX. C, BR-, CU2+) C 21-24 SIN(THETA)/LAMBDA C 25-30 SCATTERING FACTOR C ETC. C C CARD 5 OF CARD SET 11 CONTAINS THE REAL AND IMAGINARY PARTS OF THE C SCATTERING-FACTOR CORRECTIONS, F' AND F''. C FORMAT(A4,4X,I2,A4,6X,2F10.0) C C COL. COMMENTS C 1- 4 'ANOMAL' C ------ C 9-10 BLANK OR SEQUENCE NO. C 11-14 SCATTERING FACTOR TYPE. C 21-30 F' C 31-40 F'' C--- CARD 13 - LATTICE CARD. FORMAT(A4,4X,I2,70A1) C C COL. PARAM. COMMENTS C 1- 4 ID 'LATT' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-80 CHAR CENTROSYMMETRIC/NONCENTROSYMMETRIC (THE FIRST TWO C CHARACTERS ARE TESTED) AND LATTICE TYPE P/I/R/F/A/B/C C IN ANY ORDER SEPARATED BY A COMMA. FREE FIELD. C THE USE OF R-CENTERING REQUIRES A HEXAGONAL C DESCRIPTION OF THE UNIT CELL. USE 'P' IF RHOMBO- C HEDRAL DESCRIPTION. C EXAMPLES .... C NONCENTROSYMMETRIC , A C B, CENTRO C--- CARD SET 14 - SYMMETRY CARDS. FORMAT(A4,4X,I2,70A1) C C COL. PARAM. COMMENTS C 1- 4 ID 'SYMM' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-80 CHAR SYMMETRY CODES PUNCHED AS GIVEN IN THE INTERNATIONAL C TABLES. FREE FIELD. DO NOT INCLUDE SYMMETRY CODES C WHICH CAN BE DEDUCED FROM A SYMMETRY CARD AND THE C INFORMATION GIVEN ON THE LATTICE CARD. C ONE SYMMETRY CODE PER CARD. C C UPALS (LNS-PSI) Page 18 1981-09-24 C--- CARD SET 15 - TEMPERATURE FACTOR SELECTION CARDS. FORMAT(A4,4X,I2,70I1) C C COL. PARAM. COMMENTS C 1- 4 ID 'TSELCT' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-80 ITSEL TEMPERATURE FACTOR SELECTION INTEGERS FOR EACH C OF THE NSF ATOMS GIVEN IN THE SAME ORDER AS IN C CARD SET 22. C 1 FOR ISOTROPIC TEMPERATURE FACTOR C 2 FOR ANISOTROPIC TEMPERATURE FACTOR (BETA TENSOR) C 3 FOR ISOTROPIC TO BE CONVERTED TO ANISOTROPIC C BEFORE REFINING. C 4 BETA+GAMMA TENSORS. (MUST BE AMONG THE FIRST 10 ATOMS) C 5 BETA,GAMMA+DELTA TENSORS. ( -''- 5 ) C 6 BETA,GAMMA,DELTA+EPSILON TENSORS. ( -''- 5 ) C 7 BETA,GAMMA,DELTA,EPSILON+ZETA TENSORS. ( -''-5 ) C--- CARD SET 16 - PARAMETER SELECTION CARDS. FORMAT(A4,4X,I2,70I1) C MUST NOT BE INCLUDED IF NITER=0, I.E. STRUCTURE FACTOR C CALCULATION ONLY. C C COL. PARAM. COMMENTS C 1- 4 ID 'PSELCT' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-80 IDRV PARAMETER SELECTION INTEGERS. C PUNCH 0/1 FOR NOT VARIED / VARIED PARAMETER. C CARD A. OVERALL PARAMETERS. C NQ SCALE FACTORS, OVERALL TEMPERATURE FACTOR, ONE C ISOTROPIC OR SIX ANISOTROPIC EXTINCTION COEFFICIENTS OR C SIX ANISOTROPIC + ONE ISOTROPIC COEFFICIENT. C (NQ = NO. OF REFINED SCALE FACTORS.) C CARD B ETC. ATOMIC PARAMETERS. 10 (OR 20, OR 35, OR 56, OR 84) C COLUMNS FOR EACH OF THE FIRST NLS ATOMS. MUST NOT BE C INCLUDED IF NLS=0. C X,Y,Z,ATOM MULTIPLIER G,BISO (+ 5 BLANK COLUMNS) OR C X,Y,Z,ATOM MULTIPLIER G,B11,B22,B33,B12,B13,B23 OR C X,Y,Z,ATOM MULTIPLIER G,B11,B22,B33,B12,B13,B23, C COEFF3(1),COEFF3(2),................,COEFF3(10) OR C X,Y,Z,ATOM MULTIPLIER G,B11,B22,B33,B12,B13,B23, C COEFF3(1),COEFF3(2),................,COEFF3(10), C COEFF4(1),COEFF4(2),................,COEFF4(15) OR C X,Y,Z,ATOM MULTIPLIER G,B11,B22,B33,B12,B13,B23, C COEFF3(1),COEFF3(2),................,COEFF3(10), C COEFF4(1),COEFF4(2),................,COEFF4(15), C COEFF5(1),COEFF5(2),................,COEFF5(21) OR C X,Y,Z,ATOM MULTIPLIER G,B11,B22,B33,B12,B13,B23, C COEFF3(1),COEFF3(2),................,COEFF3(10), C COEFF4(1),COEFF4(2),................,COEFF4(15), C COEFF5(1),COEFF5(2),................,COEFF5(21), C COEFF6(1),COEFF6(2),................,COEFF6(28) C CARD C ETC. DEFORMATION PARAMETERS. INCLUDED ONLY IF NDEF.GT.0 C PARAMETER SELECTION INTEGERS FOR THE NDEF DEFORMATION C PARAMETERS. C CARD D ETC. EXTRA USER-DEFINED PARAMETERS. INCLUDED ONLY IF C NXPAR.GT.0. PARAMETER SELECTION INTEGERS FOR THE NXPAR C USER-DEFINED PARAMETERS. UPALS (LNS-PSI) Page 19 1981-09-24 C C C--- CARD SET 17 - RESET CARDS. FORMAT(A4,4X,I2,2I5,2F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'RESET' C ----- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-15 NUM1 PARAMETER NO. NUM1 WILL BE RESET BY THE AMOUNT C 16-20 NUM2 (FN/FD)*DELTA(NUM2). THE PARAMETER NO. FOR THE C 21-30 FN X-COORDINATE OF THE FIRST ATOM IS NQ+9, WHERE NQ IS C 31-40 FD THE NO. OF SCALE FACTORS REFINED. C C UP TO 72 CARDS ARE ALLOWED. END THIS CARD SET WITH A BLANK CARD. C NOTE THAT THESE CARDS CAN ALSO BE USED TO INTRODUCE DAMPING FACTORS C (NUM1=NUM2) C--- CARD SET 18 - SCALE FACTORS. FORMAT(A4,4X,I2,7F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'SCALEF' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-20 SKAL SCALE FACTOR NO. 1 C ETC. C THE SCALE FACTORS MULTIPLY FO. C--- CARD 19 - OVERALL ISOTROPIC TEMPERATURE FACTOR. FORMAT(A4,4X,I2,F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'BOVRL' C ----- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-20 OVRLB OVERALL ISOTROPIC TEMPERATURE FACTOR. THIS QUANTITY C WILL BE ADDED TO THE INDIVIDUAL ISOTROPIC THERMAL C PARAMETERS GIVEN IN CARD SET 22 (CARD B). C--- CARD 20 - ISOTROPIC EXTINCTION COEFFICIENTS. FORMAT(A4,4X,I2,E20.0) C INCLUDED ONLY IF NEXTC=2, 5, 6 OR 7. C C COL. PARAM. COMMENTS C 1- 4 ID 'IEXT' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-30 GISO ISOTROPIC EXTINCTION COEFFICIENT TYPE I C 31-50 RHO ISOTROPIC EXTINCTION COEFFICIENT TYPE II C ORDER OF MAGNITUDE FOR BOTH COEFFICIENTS IS 1.E+04 UPALS (LNS-PSI) Page 20 1981-09-24 C C--- CARD SET 21 - ANISOTROPIC EXTINCTION COEFFICIENTS. C FORMAT(A4,4X,I2,3E20.0). INCLUDED ONLY IF NEXTC=3, 4 OR 5 C C COL. PARAM. COMMENTS C 1- 4 ID 'AEXT' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-30 EC1 TYPE I OR TYPE II ANISOTROPIC EXTINCTION COEFFICIENTS C ETC. ORDER OF MAGNITUDE FOR THE COEFFICIENTS: C 1.E+08 FOR TYPE I, COPPENS-HAMILTON MOSAICITY C 1.E-08 FOR ALL OTHER CASES C--- CARD SET 22 - ATOMIC PARAMETERS. 2 (OR 4, OR 7, OR 11, OR 16) CARDS C FOR EACH ATOM. C C CARD A. ATOMIC COORDINATES. C FORMAT(A4,6X,A4,6X,5F10.0,3I3) C C COL. PARAM. COMMENTS C 1- 4 ID 'XYZ ' C --- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-14 ATOM ATOM LABEL C 17-20 SCATTERING FACTOR TYPE (NOT USED) C 21-30 X FRACTIONAL COORDINATES C 31-40 Y C 41-50 Z C 51-60 G OCCUPANCY FACTOR, DEPENDS ON THE 'LATT' AND C 'SYMM' CARDS. IT CORRESPONDS TO FACTOR IN THE C INTERNATIONAL TABLES. C 61-70 XTBL SCATTERING FACTOR TABLE NO. (X-RAYS) OR C THE SCATTERING AMPLITUDE ITSELF (NEUTRONS) C 71-73 JTP DEFORMATION TYPE (ONLY FOR DEFORMATION REFINEMENT) C 74-76 J1 FIRST NEIGHBOUR (NO. IN INPUT LIST) C 77-79 J2 SECOND NEIGHBOUR C C CARD B. TEMPERATURE FACTOR COEFFICIENTS. C FORMAT(A4,6X,A4,6X,6F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'BISO' OR 'BETA' C ---- ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-14 ATOM ATOM LABEL C 17-20 BLANK C 21-30 BISO/B11 B(ISOTROPIC) OR BETA(11) C 31-40 B22 C 41-50 B33 C 51-60 B12 C 61-70 B13 C 71-80 B23 C C THE FORM OF THE ANISOTROPIC TEMPERATURE FACTOR IS ... C EXP(-H*H*B11-...-2.*H*K*B12-...) C C C CARD C AND D. GAMMA TENSOR C FORMAT(A4,6X,A4,6X,6F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'GAMM' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-14 ATOM ATOM LABEL C 21-30 COEFF3(1) THE TEN THIRD-ORDER TENSOR COEFFICIENTS OF THE C 31-40 COEFF3(2) EDGEWORTH OR GRAM-CHARLIER EXPANSIONS OF THE P.D.F., C ETC. GIVEN IN THE ORDER, C G111,G222,G333,G112,G122,G113,G133,G223,G233,G123 UPALS (LNS-PSI) Page 21 1981-09-24 C CARDS E, F AND G. DELTA TENSOR C FORMAT(A4,6X,A4,6X,6F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'DELT' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-14 ATOM ATOM LABEL C 21-30 COEFF4(1) THE FIFTEEN FOURTH-ORDER TENSOR COEFFICIENTS OF THE C 31-40 COEFF4(2) EDGEWORTH OR GRAM-CHARLIER EXPANSIONS OF THE P.D.F., C ETC. GIVEN IN THE ORDER, C D1111,D2222,D3333,D1112,D1222,D1113,D1333,D2223,D2333, C D1122,D1133,D2233,D1123,D1223,D1233 C C C CARDS H, I, J AND K. EPSILON TENSOR C FORMAT(A4,6X,A4,6X,6F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'EPSI' C ---- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-14 ATOM ATOM LABEL C 21-30 COEFF5(1) THE TWENTY-ONE FIFTH-ORDER TENSOR COEFFICIENTS OF THE C 31-40 COEFF5(2) EDGEWORTH OR GRAM-CHARLIER EXPANSIONS OF THE P.D.F., C ETC. GIVEN IN THE ORDER, C E11111,E22222,E33333,E11112,E11113,E12222,E22223, C E13333,E23333,E11122,E11133,E11222,E22233,E11333, C E22333,E11123,E12223,E12333,E11223,E11233,E12233 C C CARDS L, M, N, O AND P. ZETA TENSOR C FORMAT(A4,6X,A4,6X,6F10.0) C C COL. PARAM. COMMENTS C 1- 4 ID 'ZETA' C --- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-14 ATOM ATOM LABEL C 21-30 COEFF6(1) THE TWENTY-EIGHT SIXTH-ORDER TENSOR COEFFICIENTS OF C 31-40 COEFF6(2) THE EDGEWORTH OR GRAM-CHARLIER EXPANSIONS OF THE C ETC. P.D.F., GIVEN IN THE ORDER, C Z111111,Z222222,Z333333,Z111112,Z111113,Z122222, C Z222223,Z133333,Z233333,Z111122,Z111133,Z112222, C Z222233,Z113333,Z223333,Z111123,Z122223,Z123333, C Z111222,Z111333,Z222333,Z111223,Z111233,Z112223, C Z122233,Z112333,Z122333,Z112233 C C THE FORM OF THE TEMPERATURE FACTOR CORRESPONDING TO THE EDGEWORTH C EXPANSION OF THE P.D.F. IS... C EXP(-B(IJ).H(I).H(J). - SQRT(-1).G(IJK).H(I).H(J).H(K) C + D(IJK).H(I).H(J).H(K) + SQRT(-1).E(IJKLM).H(I).H(J).H(K).H(L).H(M) C - Z(IJKLMN).H(I).H(J).H(K).H(L).H(M).H(N)) C C THE FORM OF THE TEMPERATURE FACTOR CORRESPONDING TO THE GRAM-CHARLIER C EXPANSION OF THE P.D.F. IS... C EXP(-B(IJ).H(I).H(J)) X (1. - SQRT(-1).G(IJK).H(I).H(J).H(K) C + D(IJK).H(I).H(J).H(K) + SQRT(-1).E(IJKLM).H(I).H(J).H(K).H(L).H(M) C - Z(IJKLMN).H(I).H(J).H(K).H(L).H(M).H(N)) C UPALS (LNS-PSI) Page 22 1981-09-24 C C--- CARD SET 23 - DEFORMATION FUNCTIONS SELECTION CARDS. FORMAT(10X,14I5) C THREE CARDS FOR EACH DEFORMATION TYPE. INCLUDED ONLY IF C NDEF.GT.0 C C COL. PARAM. COMMENTS C 1- 4 ID 'DEFF' C ---- C 11-15 LT SEQUENCE NO. (CARD SET 24) OF EXPONENT GAMMA OR ALPHA C 16-20 LT SEQUENCE NO. OF COEFFICIENT OF SPHERICAL TERM C 21-25 LT SEQUENCE NUMBERS OF COEFFICIENTS OF THE SIX QUADRATIC C ETC. TERMS, OF THE FIFTEEN QUARTIC TERMS, OF THE THREE C LINEAR TERMS AND OF THE TEN CUBIC TERMS. C C ZERO OR BLANK ENTRY IMPLIES VANISHING COEFFICIENT C NEGATIVE ENTRY REVERSES THE SIGN OF THE COEFFICIENT C ORIENTATION OF THE POLAR AXES FOLLOWS THE SEQUENCE: C QUADRATIC TERMS: C 110, 1-10, 101, 10-1, 011, 01-1 C QUARTIC TERMS: C 100, 010, 001, A11, 1A1, 11A, -A11, 1-A1, 11-A, C A-11, 1A-1, -11A, A1-1, -1A1, 1-1A C LINEAR TERMS: C 100, 010, 001 C CUBIC TERMS: C 110, 1-10, 101, 10-1, 011, 01-1, 111, 1-1-1,-11-1, C -1-11 C PARAMETER 'A' IS THE CONSTANT SQRT(2)-1 C--- CARD SET 24 - DEFORMATION PARAMETERS. FORMAT(4(A8,2X,F10.6)) C COEFFICIENTS FOR THE NDEF DEFORMATION FUNCTIONS USED C (INCLUDING ALPHA OR GAMMA). INCLUDED ONLY IF NDEF.GT.0 C C COL. PARAM. COMMENTS C 1- 8 XNAM PARAMETER LABEL 1 C 11-20 XPAR PARAMETER VALUE 1 C 21-28 XNAM PARAMETER LABEL 2 C ETC. C--- CARD SET 25 - EXTRA USER-DEFINED PARAMETERS. FORMAT(A4,4X,I2,7F10.0) C INCLUDED ONLY IF NXPAR.GT.0. C C COL. PARAM. COMMENTS C 1- 4 ID 'YPAR' C ---- C 9-10 BLANK OR SEQUENCE NUMBER C 11-20 YPAR(1) ANY USER-DEFINED PARAMETER C ETC. C--- CARD 26 - CONTROL CARD FOR DISTAN. FORMAT(A4,4X,I2,4I5,5F10.0) C INCLUDED ONLY IF NDISTA = 2. C C COL. PARAM. COMMENTS C 1- 4 ID 'DIST' C ---- C 9-10 BLANK OR SEQUENCE NUMBER C 11-15 NEQV NO. OF SYMMETRY CARDS (CARD SET 14) C 16-20 NSF NO. OF ATOMS (CARD SET 22) C 21-25 NANG 0 NO ANGLE CALCULATION C 1 CALCULATE ANGLES C 26-30 NSDANG 0 NO CALCULATION OF E.S.D.'S OF THE ANGLES C 1 CALCULATE E.S.D.'S OF THE ANGLES C 31-40 DMAX MAXIMUM BOND DISTANCES TO BE CALCULATED C 41-50 ANGMAX MAXIMUM BOND DISTANCES FOR THE ANGLE CALCULATION UPALS (LNS-PSI) Page 23 1981-09-24 C--- CARD 27 - E.S.D.'S OF CELL DIMENSIONS. FORMAT(A4,4X,I2,7F10.0) C INCLUDED ONLY IF NDISTA = 2. C C COL. PARAM. COMMENTS C 1- 4 ID 'SDCELL' C ------ C 9-10 BLANK OR SEQUENCE NUMBER C 11-20 SIGA E.S.D.'S OF THE UNIT CELL AXES (IN ANGSTROMS) C 21-30 SIGB C 31-40 SIGC C 41-50 SIGALF E.S.D.'S OF THE UNIT CELL ANGLES (IN DEGREES) C 51-60 SIGBET C 61-70 SIGGAM C--- CARD SET 28- REFLEXION DATA CARDS (IF ANY) ARE INCLUDED HERE. C THE USER WRITTEN SUBROUTINE REFLIN MUST BE SUPPLIED. UPALS (LNS-PSI) Page 24 1981-09-24 C--- CARD SET 29- Analytical Scattering factor C C IF NTECH=0 OR 1 - C C CARDS 1-4 OF CARD SET 11 CONTAIN COEFFICIENTS IN THE ANALYTICAL C EXPRESSION FOR THE SCATTERING FACTOR (INTERNATIONAL TABLES, C VOL.4, PP 99-101). C FORMAT(A4,4X,I2,A4,6X,4F10.0) C C RECORD 1 - COEFFICIENTS A1, A2, A3, A4 C RECORD 2 - COEFFICIENTS B1, B2, B3, B4 C RECORD 3 - COEFFICIENT C C C COL. COMMENTS C 1- 4 'AXTB' OR 'BXTB' OR 'CXTB' C ---- ---- ---- C 9-10 BLANK OR SEQUENCE NO. C 11-14 SCATTERING FACTOR TYPE. (EX. C, BR-, CU2+) C 21-30 A1 OR B1 OR C C 31-40 A2 OR B2 C 41-50 A3 OR B3 C 51-60 A4 OR B4 C C C IF NTECH = 2 - omit C C--- CARD SET 30- Deformation Parameter Selection Card C CARD C ETC - DEFORMATION PARAMETER SELECTION CARDS. C FORMAT(A4,4X,I2,70I1) INCLUDED ONLY IF NDEF.GT.0. C PARAMETER SELECTION INTEGERS FOR THE NDEF DEFORMATION C PARAMETERS. C C COL. PARAM. COMMENTS C 1- 4 ID 'DSELCT' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-80 IDRV PARAMETER SELECTION INTEGERS. C PUNCH 0/1 FOR NOT VARIED / VARIED PARAMETER. C C CARD D ETC - USER-DEFINED PARAMETER SELECTION CARDS. C FORMAT(A4,4X,I2,70I1) INCLUDED ONLY IF NXPAR.GT.0. C PARAMETER SELECTION INTEGERS FOR THE NXPAR C USER-DEFINED PARAMETERS. C C COL. PARAM. COMMENTS C 1- 4 ID 'XSELCT' C ------ C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11-80 IDRV PARAMETER SELECTION INTEGERS. C PUNCH 0/1 FOR NOT VARIED / VARIED PARAMETER. C COL. PARAM. COMMENTS C C 1- 4 ID 'TWIN' C ----- C 9-10 NSEQ BLANK OR SEQUENCE NO. C 11 IDRV mode of twinning, strength input viax XPAR C 1 = not twinned C 2 = hk exchanged C else = no sense C C ----------------------------------------------------------------------------- Appendix A ---------- Please include any differences to ILL-Version here, otherwise they will be lost in the next update. Adaptions made for use at PSI-Cluster/LNS This changes have to be included in all updates. 1. Subroutine REFLIN in UPALSx.FOR: for output from program TBAR 2. MAXPAR = 360'000 instead of 70'000 used at ILL in UPALSM.FOR