Program INCMSF

PROGRAM INCMSF

To calculate the mean structure factors of satellite reflections
from data arranged by ARRINC

Description:

INCMSF reads the data file written by ARRINC and finds the means of the intensities of the non-fundamental reflections. It will apply an absorption correction if G cards are given.
It uses the mean intensities to calculate the relative populations of the different configuration domains and finally scales all intensities to the volume of the whole crystal and deduces the mean structure factors and their standard deviations.
Uses Harwell library routine MA44A for lsq determination of domain populations

Input:

The crystal data file must contain:

A Q PROP card giving the propagation vector
An I card which indicates the options chosen in ARRINC

: The words on I cards which are recognised are: DTYP and RNUM, DTYP is mandatory.

Optionally:

: G cards defining the crystal size, shape and absorption coefficient
D cards defining the diffraction geometry used in the measurement
If either are absent, no absorption correction will be made.

The data file written by ARRINC. Its default extension is ".arr"

Output:

A listing file which reports how the crystal data file was interpreted. This file also gives the least squares matrix used to obtain the domain populations, and the domain populations calculated from it. These are followed by a list of reflections indexed in domain 1 together with their mean experimental structure factors. Finally some statistics indicating the agreement between supposedly equivalent quantities are reported.
A file with default extension ".sf" which contains the indices, mean structure factors and standard deviations of measured reflections. The format is (3I5,2F10.4) if the indices are integer and (3F8.3,2F10.4) if not.

Notes:

Any fundamental reflections in the input file are ignored.
Domain populations can only be calculated when the same reflection has been measured for more than one domain. Reflections belonging to domains whose populations are not determined are ignored as they cannot be scaled. In such cases the overall scale does not correspond to the whole crystal volume.

Running the program:

On running the program the user is asked for the name of the crystal data file, the name of the input file (it should be one written by ARRINC) and a name for the output file to contain the experimental structure factors.

Calls:

ABSCOR ERRMES GMEQ GMZER ICDFMT ICDINC IICD3 INCIND INDFIX INDFND INPUAR INPUTI JGMZER LERCHK NEWPAG NOPFIL POPDOM PREFIN RECIP ROTSYM SETABS STATIS SYMOP TESTP WTMEAN

Common blocks used: /ABSDAT/ to use MODEA /IOUNIT/ to use LPT ITO /NSYM/ to use NOPC /REFS/ to use JJ SCALE INC II NR ITEMS /SATELL/ to use KSTAB NKC /SCRACH/ to use NAMFIL /STATS/ to use AMEAN DEV SUMS

* INCMSF updated 12 Feb 2001 by PJB *

Classification:

Data Collection and Reduction . . . . . . . Main Program

SUBROUTINE POPDOM(AMAT,POP,ISDOM,ID,RMAT,RHS,
NK,NDOM,NOBS)

Determines the domain populations

Calls:: ERRIN2 GMZER MA44A MA44C
Called by:: INCMSF
Common blocks used: /IOUNIT/ to use LPT ITO

Classification:

Data Collection and Reduction . . . . . . . Crystallographic

SUBROUTINE ICDINC(AKSTAR)

Entries:: INDFND called by: INCMSF; INCMUL; INCFUN; INCFLO; INCIND called by: INCMSF
Calls:: ERRMES FINDCD GMADD GMEQ GMSUB INDFIX INDFLO JFIX LATABS NCFIND RDNUMS
Called by:: INCMSF
Common blocks used: /ARRDAT/ to use INC IS /IINFO/ to use all members /IINFOW/ to use all members /IOUNIT/ to use LPT /INCDAT/ to use all members /SATELL/ to use IPROP NKC KCENT