Below there is an example of an output file (output.txt) obtained by using the input generated by the smart program, illustrated in the smart section.
1-Jan-97
17:56:15
Equiv utility program *** Rel.
1.0 1/1/1997
Unix Version - By M. Prencipe
Sample system
Used point symmetry: 4/m
Distribution analysis of reflection in file DATA.INP
Number of reflections: 12314 Average F (I)/e.s.d.: 11.2
Min. and Max. 2_theta angle: 4.330 60.153
Distribution ( 8 intervals):
N.
542 1826 1213 1859 2143
1766 1949 1016
F(I)/S: 10.1 29.9 12.5 10.2 8.8 6.1 5.4
4.1
Aver. 2-th: 11.2 17.4 25.6 32.5 38.9 46.2 53.3 58.5
Written 2476 vectors with theta between 1.665 11.306 on file DAT01.OUT
Written 2509 vectors with theta between 11.307 17.128 on file DAT02.OUT
Written 2419 vectors with theta between 17.129 20.956 on file DAT03.OUT
Written 2466 vectors with theta between 20.957 25.865 on file DAT04.OUT
Written 2436 vectors with theta between 25.866 30.576 on file DAT05.OUT
**** Short output activated - printing cutoff: 50
Selected ordering scheme: theta angle
The file DAT01.OUT has been copied in DUMMY.INP
STAT analysis - diff. av.: 10.0000
cutoff: 0.0000
Normal/Anomal. ratio for
elimination: double
Num. of groups:167 Num. of vect.:2476
Star of vectors with h^2+k^2+l^2 = 4
2-theta angle: 6.89
0 0 -2 2082.9 0 0 2 2082.9
Mean val: 2082.9 Stand. deviation (sig): 0.0
R symm: 0.00 F/e.s.d.: 32.33 F/sig: 0.00
Star of vectors with h^2+k^2+l^2 = 8
2-theta angle: 7.42
-2 -2 0 243.9* -2 2 0 200.8 2 -2 0 187.2* 2 2 0 215.3
Mean val: 211.8 Stand. deviation (sig): 24.3
R symm: 8.40 F/e.s.d.: 15.92 F/sig: 8.73 *** Anom. refl.: 2
Star of vectors with h^2+k^2+l^2 = 6
2-theta angle: 7.83
-1 -1 -2 196.4 -1 -1 2 199.4 -1 1 -2 172.0 -1 1 2 167.2*
1 -1 -2 180.1 1 -1 2 207.6 1
1 -2 212.1* 1 1 2 189.1
Mean val: 190.5 Stand. deviation
(sig): 16.3
R symm: 7.03 F/e.s.d.: 15.35 F/sig: 11.66 *** Anom. refl.: 2
Written 2 vect. on file DATA.DBL
.
.
.
.
Number of stars in the cluster: 282
Number of considered stars: 282
Number of printed stars: 194
Number of neglected stars: 0
Cluster R symm: 15.44 F/e.s.d.: 13.87 F/sig: 14.52
The file DAT02.OUT has been copied in DUMMY.INP
STAT analysis - diff. av.: 10.0000 cutoff:
0.0000
Normal/Anomal. ratio for elimination: double
Num. of groups:326 Num. of vect.:2509
Star of vectors with h^2+k^2+l^2 = 67
2-theta angle: 22.63
3 -7 -3 263.0 3 -7 3 263.0 7 3 -3 256.2 7 3 3 240.4
Mean val: 255.7 Stand. deviation (sig): 10.6
R symm: 2.98 F/e.s.d.: 13.75 F/sig: 24.02
.
.
.
.
-----------------------------------
Global information
Number of stars:
3116
Number of considered stars: 3116
Number of printed stars: 2104
Number of neglected stars: 0
R symm: 20.409 F/e.s.d.: 8.203 F/sig: 25.962
Statistical variables have been set to zero.
Elimination of 317 vect., from DATA.DBL, has been performed.
Mean F (I) /e.s.d. of eliminated reflections: 14.142 of which:
N.
29 51 48
71 75 21 15 7
F(I)/S: 13.7 23.3 14.3 13.6 12.2 7.4 7.5
8.0
Aver. 2-th: 11.0 17.8 25.3 31.4 37.8 44.8 51.8 56.4
**** Very short output activated
The files DAT01.END DAT02.END DAT03.END
DAT04.END DAT05.END
have been copied in DAT01.OUT DAT02.OUT DAT03.OUT DAT04.OUT DAT05.OUT
Generation of file DATA.SIG of merged
reflections and DATA2.SIG.
All data merging. Stars with at least 3 refl. are sigma transformed.
Sigma estimation for stars with less than 3 equivalents.
STAT analysis - diff. av.: 10.0000 cutoff:
0.0000
Normal/Anomal. ratio for elimination: null
Number of stars in the cluster: 282
Number of considered stars: 282
Number of printed stars: 0
Number of neglected stars: 0
Cluster R symm: 14.90 F/e.s.d.: 13.87 F/sig: 17.21
.
.
.
.
1142 vectors, with sigma estimation, of which:
N:
465 162 103 115
82 96 79 34 6
mean F (I): 21. 82. 135. 205. 325. 534. 1197. 3498. 12606.
est. on N: 646 219 210
180 193 174 217 113 22
mean F (I): 27. 87. 133. 198. 308. 513. 996. 3045. 11164.
eval. sigma: 18. 23. 26. 27. 31. 36. 53.
155. 762.
11373 vectors written in DATA2.SIG,
of which
2214 with sigma estimation
-----------------------------------
Ending information
Total number of stars:
3116
Total number of considered stars: 3116
Total number of printed stars:
0
Total number of neglected stars:
0
Total number of stars in DATA.SIG:
3116
Number of sigma transformed stars: 1974
Number of sigma evaluated stars: 1142
Total number of vectors in DATA2.SIG: 11373
Number of sigma evaluated vectors: 2214
Total R symm: 20.08 F/e.s.d.: 8.20 F/sig: 27.81
End of session. Goodbye
In the output.txt file the term vector ('vect.') indicates the generic reflection (the hkl vector in the reciprocal space); the term group indicates the set of all vectors having the same theta angle (no matter if they are or not equivalent by symmetry); star stands for the set of equivalent reflections; cluster indicates all vectors belonging to the same DAT0i.OUT file.
The symbol F is used for either the intensity or the square structure factor or the structure factor, depending on what is supplied in input (unless the TRAS card has been used); e.s.d. stands for the standard deviation from the counting statistic, whereas sigm indicates the standard deviation from the equivalents.