• 1. Introduction
• 2. Formats of the resolution parameter files
• 2.1. Resolution-parameter file formats
• 2.2. TAS configuration file
• 3. Formats of the data files
• 3.1. Unified TAS ILL format
• 3.2. Free file format

Two types of files can be read: the data files and the resolution parameters' files. The data files contain the scan variables and can contain the resolution parameters too. The file formats are listed below and are described in detail in the appendix A to D of the manual of PkFit v2.1 for the Macintosh.

PkFit, like Filing and ResCal, can read data from ASCII files in the formats listed below:

Data-file formats

RESCAL format

The first corresponds to that used by the old VAX version of ResCal. The parameter values are written in one column in free format in the following order:

New format

In the second each line also corresponds to one parameter. However, each line is divided in two parts:

• the first 18 characters contain the name and the unit of the parameter
• the following 20 characters contain the parameter value in free format (see example below).

The line order is not important.

Note that from the RESCAL format there are the extra parameters:

• QH0,QK0,QL0,EN0 : coordinates of a scan point. These values are used to calculate the (Q,EN) coordinates along the scan direction. It is essential to initialize these values correctly in the case of a multiple scan variable. For example, with a scan in the direction (1,1,0) the plot is a projection of the scan on the (1,0,0) axis, i.e. the QH axis. Then the QK value is calculated from the QH value with the equation: QK=QK0+(QH-QH0)/DQH*DQK.
  

•  TAUH, TAUK, TAUL: coordinates of the nearest zone center. The default values are the nearest integer of QH, QK,QL (respectively). These parameters are used to calculate the coordinates of the q vector, which are used in the dispersion-curve calculations.

TAS configuration file

Example of a TAS configuration file:

Description of the TAS configuration file format:

The TAS configuration file is composed by a succession of two lines: the first line is a comment line which describes the values listed in the second line. All distances and dimensions are in cm.

and the same for the other three collimators.

This is the default ILL file format since January 1995. Its main features are:

• for compatibility with "ILL Standard Formatted Data", each file starts with a header which will be ignored. The first header line is a line of 80 characters "R" and the last one is a line of 80 "V".
• only lines starting with a known five character identifiers are interpreted by the program, others are ignored. A list of identifiers is given below.
• lines can be in any order but the header lines and the data lines must be contiguous and must immediately follow the data format line.
• depending on its identifier, a line contains either a character string or one or more numerical parameters. The later are generally in the following form:

<KeyWord=> <numerical value>

with however some exceptions.

Note that there is no space between the keyword and the equal sign. The coma is compulsory except for the last parameter in the line.

Line identifiers

Instrument line:
    INSTR: A6
Experiment Number line:
    EXPNO: A72
User Name line:
    USER_: A72
Local Contact Name line:
    LOCAL: A72
File Name line:
    FILE_: A30
Experiment date line:
    DATE_: A9,1X,A8
Title line:
    TITLE: A72
Scan Command line:
    COMND: A72 (Command = copy of keyboard input on the TAS instrument)
Comment line:
    COMM_: A72 (comment - any stuff)
Polarization Analysis line: (only in PA mode)
    POLAN: A72 (concatenated version of the .PAL file)
Q vector, Energy Value and Energy Unit line:
    POSQE: QH=F8.4, QK=F8.4, QL=F8.4, EN=F8.3, UN=THz
Scan Step line:
    STEPS: DQH=F8.4, DQK=F8.4, DQL=F8.4, DEN=F7.3,
Parameter lines:
    PARAM: <parameters from the list further in this section>
Fixed spectrometer variable line:
    VARIA: <parameters from the list further in this section>
Spectrometer Variable Zero line:
    ZEROS: <same order as for variables ((F7.2,', ')) <br />Data FORTRAN Format line:
    FORMT: A126
DATA line: (Next line must be the variable name line without an identifier)
    DATA_:
Lines of data values
    The program assumes those data values to be read from data value lines are in the same number and order as variable names in the variable name line. The data values are read in the format specified in the data format line.

PARAM keywords

See here the correspondence between the PARAM keywords and the instrument parameters.

VARIA keywords related to the spectrometer

POSQE keywords related to the sample:

Example of file contents

RRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRRR
000485 1 0
ILL TAS data in the new ASCII format follow after the line VV...V
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
12. 0
IN20 KULDA 22-MAR-95 10:56:50
VVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVV
INSTR: IN20
EXPNO: 4-7-35
USER_: KULDA
LOCAL: CURRAT
FILE_: 000485.Z
DATE_: 31-MAR-94 16:12:34
TITLE: TAs
COMND: SC EN=2.8 DEN=.2 NP=3 MN=200
COMM_: This is just a comment.
[only in PA mode:
POLAN: ON F1; CO MN=10000; OFF F1; CO MN=2000]
 
POSQE: QH= 2.1000, QK= 0.0000, QL= 0.0001, EN= -1.002, UN=meV
STEPS: DQH= 0.0000, DQK= 0.0000, DQL= 0.0000, DEN= .100,
[or STEPS: DA3= 0.10]
 
PARAM: DM= 3.3551, DA= 3.3550, SM= 1., SS=-1., SA= 1., ETAM= 35.1, ETAA= 24.0,
PARAM: FX= 2., KFIX= 2.6620,
PARAM: ALF1= 60., ALF2= 40., ALF3= 43., ALF4= 60.,
PARAM: BET1=120., BET2= 90., BET3= 90., BET4=240.,
PARAM: AS= 6.2832, BS= 6.2832, CS= 6.2832,
PARAM: AA= 90.000, BB= 90.000, CC=120.000, ETAS= 17.1,
PARAM: AX= 1.000, AY= 0.000, AZ= 0.000,
PARAM: BX= 0.000, BY= 0.000, BZ= 1.000,
 
VARIA: A1= 35.43, A2= 70.85, A3=-185.23, A4= -56.05, A5= 35.43, A6= 70.86,
VARIA: TM= 20.00, GM= 19.98, RM= 10.62, GL= 15.43, GU= -2.34,
VARIA: TA= 15.94, GA= 13.23, RA= 5.34, CH= 134.00, LM= 23.00,
[only in PA mode:
VARIA: I1= 0.00, I2= 0.00, I3= 1.00, I4= 0.80, I5= 0.00, I6= 0.00,
VARIA: I7= 0.00, I8= 0.00,]
 
ZEROS: -131.02, -145.98, -180.00, -130.98, -90.70, -131.02, etc
ZEROS: ... etc.
 
FORMT: (I4,1X,F8.3,1X,I7,1X,I6,1X,I6,1X,F7.2,1X,F7.2,1X,F7.2,1X,F8.4,1X,F7.2)
DATA_:
PNT EN CNTS M1 M2 TIME A3 A4 KI T 13 2.610 263 200 794 72.77 22.50 -2.99 2.8890 19.87
14 2.797 175 200 761 72.13 22.50 -2.99 2.9040 19.87
15 2.995 161 200 806 71.69 22.50 -2.99 2.9210 19.87
........... etc.

Line of the data names

• If a column-name line, containing the string "CNTS" (case insensitive) is found, the column assignment is performed automatically. The column named "CNTS" is associated with the Y plot-axis and the X plot-axis is associated with the first monotical data-column.
• otherwise a dialogue is shown which makes it possible:
  • to select manually the columns X, Y (and optionally DY ) columns.
  • to change the column names.

Lines of data values

The program assumes that data values to be read from data lines are in the same number and order than variable names in the variable name line if it exists. Data values are read in free format. The column separators accepted are one or more spaces, a tabulation, a coma, a semicolon, or a slash.

Attention: PkFit reads only ASCII Files. E.g. to read Kaleidagraph documents, save them as a text document (i.e. select Save as or Save Document from menu File; select Save as Text in the save-file dialogue box).

Example of a free format file with a data name line:

EN CNTS DELT data name line
-0.931000 -0.00200000 0.00810000
-0.827000 0.0040 0.00660000
-0.620000 0.00200000 0.00890000
.... etc.