Program Poly ------------ Calculates Powder Lines (2-theta,d,eg.) Generates HKL list to be used with SICS or TRICS at SINQ For Intensity-Pattern: Use Lazy Pulverix instead. Content: -------- 1. Example UNIX 2. Output files 3-4. Just for our records 1. Example UNIX LNSA15/18 ------------------------- -- start input file --- SBN 1.1800, 0.0000, 70.0000, 0.00, 0.00, 0.00 0 12.4968,12.4968,7.9629, 90.0000, 90.0000, 90.0000,1,100, -- end input file ---- C C LINE 1: ITIT (*) FORMAT (10A8) C ITIT = TITLE OR BLANK LINE AS END MARK C LINE 2: WLG,SW0,SWMAX,(HQ(I), FORMAT (*) C I=1,3),KSYST (FREE FORMAT) C WLG = WAVELENGTH (A) C SW0 = 2THETA ZERO (DEG) C SWMAX = 2THETAMAX C HQ(I) = HQ, KQ, LQ CHARACTERIZING C INCOMMENSURATE SATELLITE PEAKS C IN RECIPROCAL SPACE C KSYST = 1 FOR TRICLINIC CALCULATION C LINE 3: A,B,C,ALPHA,BETA,GAMMA, FORMAT (*) C KG,KP C A,B,C = LATTICE PARAMETERS A, B, C (A) C ALPHA,BETA,GAMMA = LATTICE ANGLES (DEG) C ALPHA(MONOCLINIC) = 90, C B(TETRAGONAL, HEXAGONAL) = A C ASSUMED C KG = 1 FOR A P LATTICE, C = 2 FOR AN A LATTICE, C = 3 FOR A B LATTICE, C = 4 FOR A C LATTICE, C = 5 FOR A F LATTICE, C = 6 FOR AN I LATTICE, C = 7 FOR A R LATTICE C KP = 100 FOR H, K, L OUTPUT ON FILE2 C LINE 4: (*) C IN THE FORTRAN VERSION SUBROUTINE EXT(H,NEX) MAY BE MODIFIED FOR C FURTHER EXTINCTION RULES. NEX = 1 FOR PERMITED H(I). 2. Output --------- files poly.out und poly.hkl THE REST SEAMS TO BE OBSOLETE. It's just here if we would work further on the program. Do not read it. 3. Example ---------- C1234567890123456789012345678912345678901234567890123456789 DYHTC, ANTIFERROMG. 2A2B2C title 2.3600, 0.0000, 70.0000, wavelength, 2-th-offset, 2-th-m 7.6980, 7.7780, 23.4780, a, b, c 0.0000, 0.0000, 0.0000, alpha, beta, gamma 0.0000, 0.0000, 0.0000, incommensurable q-vector 3 orthorhombic system P lattice 12 data file code C1234567890123456789012345678912345678901234567890123456789 4. Manual --------- Program POLY ------------------------------------------------------------------------------ Author: J. Schefer Date : 20. November 1981, updated 1996 (PF) ------------------------------------------------------------------------------ A. General Information: Calculation of h,k,l; 2-theta values etc. for given lattice parameters a, b, c (A) and alpha, beta, gamma (degrees), lattice type and neutron wavelength as well as the zero point of 2theta. Also for incommensu- rate structures corresponding calculations may be performed by use of hq, kq and lq (<1.). ------------------------------------------------------------------------------ B. Detailed Information: Wavelength: in A 2-theta zero: in degrees zeropoint of 2-theta scale 2-theta max: in degrees maximum of calculated 2-theta Lattice type : 1: PRIMITIVE 2: A-CENTERED 3: B-CENTERED 4: C-CENTERED 5: FACE-CENTERED 6: BODY-CENTERED 7: R-LATTICE data output code: 0 = no special output data (default) 1 = output file for PicSure 11 = nuclear peak file for refinement 12 = magnetic peak " " " 13 = mixed peak " " " -2 = output for FULLPROF LOGIN: HEL User/Password START OF POLY: POLY END OF POLY: Quit with empty title Default values: a=b=c, alpha=beta=gamma=90. wl=1.708, SWmax=135., primitiv, q=(0,0,0) Input Files: ------- Output Files: POLY.OUT;1 POLY.PLT2 (2-theta list for use by PICSURE) POS 100 for phase 1, hight 50 POS 200 for phase 2, hight 50 POS x00 for phase x, hight 50 Temp. Files: LP.LST;1 (for spooled output) J.Schefer 13/7/2004