syncfitp3
FIT SYNC FUNCTIONS TO LATTICE LINES PRODUCED BY MERGHIGH WITH OR WITHOUT PREPARATION OF INPUT DATA SET FOR PLOTTING VERSION INCLUDES ESTIMATES OF ERRORS IN SYNC FUNCTION COEFFS AND ERRORS IN FITTED CURVE.
C SYNFITP3 C C VX1.1 RH 24.2.95 converted to unix C VX1.2 RH 5.11.98 add PARAMETER increase dimensions C C VAX VERSION JULY 84 C VERSION FOR P3; USES GUIDE POINTS FROM PREVIOUS CURVES C IF REQUIRED; THESE POINTS INCLUDED WITH DATA FOR LINE WITH C FILM NUMBER SET TO 0 C FIT SYNC FUNCTIONS TO LATTICE LINES PRODUCED BY MERGHIGH C WITH OR WITHOUT PREPARATION OF INPUT DATA SET FOR PLOTTING C VERSION INCLUDES ESTIMATES OF ERRORS IN SYNC FUNCTION COEFFS C AND ERRORS IN FITTED CURVE. ALSO CALCULATES MERGING R-FACTORS C UNIT 2 USED FOR FITTED CURVES C THIS VERSION DOES NOT ELIMINATE NEGATIVE SYNC FUNCTION COEFFS C MISSING REGIONS OF THE LATTICE LINE ARE FILLED IN AS INTERNAL C GUIDE POINTS C C THERE WILL BE AN OPTION WHICH WILL ALLOW PRINT OUT OF A COMPLETE C SET OF RECIPROCAL LATTICE AMPLITUDES IN A 500 ANGSTROM UNIT CELL FOR C SUBSEQUENT USE IN COMPUTING THE THREE-DIMENSIONAL STRUCTURE. C C DATA SETS USED ARE:- C (1) LATTICE LINE DATA POINTS FOR CURVE FITTING C FORMAT OF DATASET:- TITLE RECORD,I10,10A4; C H,K,ZSTAR,AMP,DIFF,IFILM (2I3,F7.4,2F8.1,I6) C TERMINATED 100,100 ETC C (2) DATASET FOR NEW FITTED CURVES C H K 'L' INT SIG C FORMAT (2I4,3(2X,F8.1)); TERMINATED 100,100 C (3) OUTPUT FORMATTED LIST OF SYNC FUNCTION COEFFICIENTS C H K; 'L' COEFF C FORMAT F8.1, F12.3 C (10) PLOT DATA SET READY FOR PROGRAM PLOTCRVS C BINARY DATA SET- SEE SUBROUTINE POINTS FOR CONTENT OF THIS C C DATA CARDS ARE C (1) IPLOT (*) C IF IPLOT=0, FITS SYNC FUNCTIONS AND COMPUTES R-FACTORS ONLY; C IF IPLOT=1, FITS SYNC FUNCTIONS, COMPUTES R-FACTORS, AND C PLOTS DATA POINTS AND FITTED CURVES C (2) ACELL,BCELL,GAMMA (*) C 2D UNIT CELL DIMENSIONS C (3) CCELL C-axis cell dimension for syn-function fit. C (4) RESMAX,BSINC,SIGMIN,SIGMAX,SIGUID (*) C RESMAX; DATA DISCARDED IF (1/D**2) > RESMAX (IN ANGS**-2) C BSINC; APPLIES TEMP FACTOR EQUIVALENT TO 2*BSINC TO C SINCS IN CURVE FITTING C SIGMIN; MINIMUM SIGMA FOR CURVE FITTING C SIGMAX; MAXIMUM SIGMA FOR CURVE FITTING C SIGUID; SIGMA FOR INTERNAL GUIDE POINTS IS SIGUID*(AVERAGE C SIGMA OF NEAREST DATA POINTS). SIGMA IS DOUBLED C AS GUIDE POINTS GET FURTHER FROM DATA POINTS. C (5) SSQFIX,SSQDAT (*) C IF SSQFIX=0.0, CALCULATE REQUIRED ERRORS SCALE FACTOR C FOR EACH LINE AND COMPUTE OVERALL SCALE FACTOR THAT C WILL BE NEEDED EVENTUALLY C IF SSQFIX=1.0, USE PREVIOUSLY CALCULATED SCALE FACTOR C FOR ALL LINES, SET BY SSQDAT C ALL THESE HAVE DEFAULT VALUES IF SET AS 0. C C C C DATA SET IN PROGRAM BASED ON VALUE OF C THAT IS INPUT AS DATA:- C WSTAR C DZ C WLHALF C XMARGN C SNCSTP C IRFLMN; MINIMUM NUMBER OF POINTS IN LATTICE LINE TO CURVE FIT C C NMAX IS MAXIMUM NUMBER OF POINTS ON EACH LATTICE LINE C NCMX IS MAXIMUM NUMBER OF POINTS ON EACH FITTED CURVE C