INTANAL - INTENSITY STATISTICS ============================== INTRODUCTION The program INTANAL will read integrated intensity data either from a .GE1 file or from an AFSCALE output file and print analyses of the intensities as functions of wavelength versus intensity, sig(I) and resolution. For data from the .GE1 files single films and/or ranges of films may be selected for analysis. The program was written by J.W. Campbell, Daresbury Laboratory. List of sections: Data Control Cards Input and Output Files Running the Program Notes Printer Output Error Messages Program Function References Examples DATA CONTROL CARDS If the program is run in interactive mode the items will be prompted for as indicated. Data Card 1Integration type (1=box, 2=profile)? INTYP The integration type for the intensities to be analysed with 1 for box integration and 2 for profile fitted integration. The value of this flag is not used when analysing AFSCALE output files but a value of 1 or 2 must be given here. Data Card 2Film codes or ranges (A,B,C,D,E,F or S) (default is A B C D E F A-F)? CODE1 [CODE2.. CODE3-CODE4 etc.] The reply is either a list of film letter codes or film ranges separated by spaces (for analyses of films from a .GE1 file) or the single code S (for analysis of an AFSCALE output file). Where film ranges are required they are given as a pair of film letter codes separated by a hyphen. e.g. A B C A-C (Films A, B, C as individual films and as combined data for the three films) or: S The default is for analyses of the six individual films and the six films combined for data from a .GE1 file. A maximum of 10 films/ranges may be specified. Data Card 3Spot rejection type code? IREJ Spot type rejection flag: = 0, No rejections = 1, Reject spatial overlaps = 2, Reject multiplets = 3, Reject spatial overlaps and multiplets These rejections only apply to data read from a .GE1 file. For an AFSCALE output file, all data will be included in the analyses. Data Card 4Number of bins, Lambda min, Lambda bin width? NLAM ALAM1 DLAM These parameters define the ranges for the wavelength dependent analyses. NLAM is the number of wavelength ranges into which the intensity data are to be split for analysis. ALAM1 is the starting lambda value for the lowest wavelength range in Angstroms. DLAM is the width of the wavelength range in Angstroms. If a blank record is input, default values of 15 0.1 0.5 are chosen. For user define ranges, a maximum of 30 bins is allowed. Data Card 5Intensity range limits? I1 I2 I3 ... In These define the boundaries for the intensity ranges for the analyses. The first range will be for intensities <= I1, the second range from I1+1 to I2, the third range from I2+1 to I3 etc. and the final range for intensities > In. Thus if 'n' values are given, there will be n+1 intensity ranges. The maximum allowed number of intensity ranges is 12. If a blank record is input there will be nine intensity ranges selected with boundaries at 0 50 100 200 400 800 1600 and 3200. Data Card 6Sigma range limits? SIGR1 SIGR2 SIGR3 ... SIGRn These are the sig(I) range limits for the analyses of the numbers of intensities as a function of wavelength and sig(I). The i'th range is for intensities >= SIGRi and < SIGR(i+1). For the final range all intensities >= SIGRn are included. A maximum of 15 ranges may be specified. If a blank record is input there will be 11 ranges with minimum SIGR values of 0.0 2.0 4.0 6.0 8.0 10.0 12.0 14.0 16.0 18.0 and 20.0 Data Card 7Resolution range limits? RESR1 RESR2 RESR3 ... RESRn These define the limits for the resolution ranges for the analyses of numbers of intensities and average intensities as a function of wavelength and resolution. The values are in Angstroms. For the i'th range reflections with a resolution > RESRi and <= RESR(i-1) are included. For the first range, the upper limit is infinity. A maximum of 15 values may be given. If a blank record is input the following 10 values are selected: 20.0 10.0 7.0 5.0 4.0 3.33 2.9 2.6 2.4 0.0 Data Card 8Enter the 6 cell parameters - (default is read cell parameters from the .GE file) A B C ALPHA BETA GAMMA These are the cell dimensions required for calculation of reflection resolutions etc. (in Angstroms and degrees). They must be given if the intensity data are to be read from an AFSCALE output file. If the intensity data are to be read from a .GE1 file and a blank record is input, then the cell dimensions will be read from the .GE1 file. INPUT AND OUTPUT FILES The input files are: a) The control data file b) The input file containing the intensity data to be analysed. This may be a .GE1 file or an AFSCALE output file. There are no output files in addition to the printer output. RUNNING THE PROGRAM Use the command 'laue intanal' If the default TERMINAL is accepted for DATA the program will be run interactively and the required control data items will be input from the terminal. Parameters: DATA The control data file. LAUE DATA FILE This is name of the file containing the intensity data to be analysed. It may either be a .ge1 file or an AFSCALE output file (.afout). NOTES None. PRINTER OUTPUT Four analyses are printed either for each film or range of films requested or for all the data from an AFSCALE output file. These tables are as follows: a) Analysis of number of intensities as a function of wavelength and intensity. e.g. BIN LAMBDA INTENSITIES: <= 1- 51- 101- > TOTALS NO. RANGE 0 50 100 500 500 1 0.50 TO 0.75 22 75 96 360 64 617 2 0.75 TO 1.00 0 29 43 212 78 362 3 1.00 TO 1.25 3 41 49 293 112 498 4 1.25 TO 1.50 12 98 129 298 71 608 5 1.50 TO 1.75 20 97 60 140 36 353 6 1.75 TO 2.00 11 65 38 62 5 181 7 2.00 TO 2.25 0 0 0 0 0 0 8 2.25 TO 2.50 0 0 0 0 0 0 TOTALS: 68 405 415 1365 366 b) Analysis of numbers of intensities as a function of wavelength and of sig(I). e.g. BIN LAMBDA S( 1) S( 2) S( 3) S( 4) S( 5) TOTALS NO. RANGE 0.0 3.0 5.0 10.0 20.0 1 0.50 TO 0.75 82 69 155 186 103 595 2 0.75 TO 1.00 26 32 78 113 113 362 3 1.00 TO 1.25 40 30 97 179 149 495 4 1.25 TO 1.50 83 97 149 159 108 596 5 1.50 TO 1.75 82 55 70 70 56 333 6 1.75 TO 2.00 60 21 48 31 10 170 7 2.00 TO 2.25 0 0 0 0 0 0 8 2.25 TO 2.50 0 0 0 0 0 0 TOTALS: 373 304 597 738 539 c) Analyses of the Mean I/sig(I) values, Mean I values and Numbers of reflections as a function of wavelength. e.g. BIN LAMBDA MEAN MEAN TOTAL NO. RANGE I/SIG(I) I REFLS 1 0.50 TO 0.75 11.64 223.75 617 2 0.75 TO 1.00 16.31 312.06 362 3 1.00 TO 1.25 16.84 313.90 498 4 1.25 TO 1.50 12.89 222.72 608 5 1.50 TO 1.75 11.34 190.51 353 6 1.75 TO 2.00 7.57 121.61 181 7 2.00 TO 2.25 0.00 0.00 0 8 2.25 TO 2.50 0.00 0.00 0 d) Analysis of the numbers of intensities and average intensity values as a function of wavelength and resolution. e.g. BIN LAMBDA R( 1) R( 2) R( 3) R( 4) R( 5) TOT/AVE NO. RANGE 20.00 10.00 6.00 3.00 2.00 1 0.50 TO 0.75 0 1 1 137 478 617 0 -14 862 322 195 224 2 0.75 TO 1.00 0 0 0 43 319 362 0 0 0 460 292 312 3 1.00 TO 1.25 0 0 0 75 423 498 0 0 0 370 304 314 4 1.25 TO 1.50 0 0 0 143 465 608 0 0 0 395 170 223 5 1.50 TO 1.75 0 0 0 171 182 353 0 0 0 273 113 191 6 1.75 TO 2.00 0 0 0 158 23 181 0 0 0 129 71 122 7 2.00 TO 2.25 0 0 0 0 0 0 0 0 0 0 0 0 8 2.25 TO 2.50 0 0 0 0 0 0 0 0 0 0 0 0 TOTALS: 0 1 1 727 1890 AVERAGES: 0 -14 862 296 220 ERROR MESSAGES a) General syntax error in format of input numbers **SYNTAX ERROR IN FIELD n** text b) Errors in control data **INVALID FILM CODES OR RANGES** **MAX OF n LAMBDA BINS ALLOWED** **INVALID INTEGRATION TYPE CODE** **NO CELL PARAMETERS SUPPLIED** **INVALID REJECTION TYPE CODE** c) Error reading cell data from a .GE1 file ***ERROR IN HEADER DATA*** PROGRAM FUNCTION The program INTANAL is used to produce a series of tables analysing integrated Laue intensity data as a function of wavelength versus intensity, sig(I) and resolution. Numbers of intensity measurements and where appropriate average intensity values or I/average(I) are analysed. The input may be data from one or more films or ranges of films held in a .GE1 file or may be the data held in an AFSCALE output file. The analysis tables produced are described and exemplified in section 7 above. REFERENCES None. EXAMPLES Example of the control data for analysing films A, B and the combined pack of films from A-F for Laue data read from a .GE1 file. Note that the input has a blank record at the end indicating that the cell parameters are to be read from the .GE1 file 2 A B A-F 3 8 0.5 0.25 0 50 100 200 400 1000 0 2.0 4.0 6.0 8.0 10.0 20.0 20.0 10.0 6.0 4.0 3.0 2.5 2.0 1.5 Example of the control data for analysing data from an AFSCALE output file. 2 S 3 8 0.5 0.25 0 50 100 200 400 1000 0 2.0 4.0 6.0 8.0 10.0 20.0 20.0 10.0 6.0 4.0 3.0 2.5 2.0 1.5 80.7 80.7 37.6 90 90 120