Next: J Data for structure
Up: THE CRYSTAL DATA FILE
Previous: G Data for absorption
I Instructions to programs
An I card starts with I followed by a series of
CCSL-word/number pairs.
The main program decides how this information is interpreted.
For programs like
ARRNGE,
ARRINC the vocabulary is:
- DTYP
- format for input data (mandatory)
DTYP=0 User Supplied
DTYP=1 D3 Fixed indices
DTYP=2 Coll5 1 card
DTYP=3 Coll5 2 card
DTYP=4 RACER floating format
DTYP=5 SXD including wavelength and path-length
DTYP=6 LLB format floating indices
DTYP=7 D3 integrated intensities (ext .ROC) Obsolete
DTYP=8 Coll 5 floating format 1 card
DTYP=9 D3 floating indices
DTYP=4 D3 peak heights floating indices
- PRIN
- control of output format (default=1)
- RNUM
- control of record number output (default=0)
- WGHT
- weighting scheme required (default=0)
- REJ
- whether a list of rejections is to be supplied (default=0)
whose meanings are explained in the relevant program specifications.
Routine
IICD3 interprets the I card according to the meanings above.
For LSQ programs the vocabulary is:
- NCYC
- number of cycles (default 3)
- CYC1
- number to be assigned to first cycle (default 1)
- PRIN
- frequency at which output lists are printed (default 2)
PRIN=0 no printing
PRIN=1 first cycle
PRIN=2 last cycle
PRIN=3 first and last cycles
PRIN=4 every cycle
- MCOR
- controls the output of correlations at end of job
(default +70)
MCOR=0 whole correlation matrix printed
MCOR
ve no printing
MCOR +ve correlations above MCOR printed
- CONV
- convergence criterion; LSQ cycling is terminated if
the maximum shift/
CONV (default 0.01)
Routine IICD1 interprets the I card according to the meanings above.
ROUTINES WHICH READ THE CARDS:
Routine
INPUTI reads and stores all the information from I cards
without interpreting it. LOGICAL FUNCTION
ONCARD('I',WORD,X) will
detect the particular WORD if it has been given on an I card, and
set X to the value of the number following it.
Next: J Data for structure
Up: THE CRYSTAL DATA FILE
Previous: G Data for absorption
P.J. Brown - Institut Laue Langevin, Grenoble, FRANCE.