[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: Twinning Server



***  For details on how to be removed from this list visit the  ***
***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***

Usha Nair wrote:
> 
> 
>  Hi! Could anyone out there enlighten me regarding the criterion used by
>  the crystal twinning server of T. Yeates i.e., the ratio <I2>/<I>2.
> 
>  Thanks in advance,
>  Usha
> 


 I have modified truncate to give these values.

 Here is a bit of the output.

 ( No centrics for this space group but the headers are listed)
 Eleanor Dodson


 Range   Nref                       N(Z)                             
Moment2 Moment3 Moment4
 -----   ----                       ----                             
------- ------- ------- 

 $TABLE: Acentric Moments of <I**k>/<I>**k for k = 0.5,1.5,2,3,4:
 $GRAPHS : 1st & 3rd Moment of E  (Expected values = 0.866, 1.339Perfect
twin = 0.94, 1.175):0|0.309x0|2:2,17,18:
 : 2nd Moment of I or z or E**2 (Expected value = 2, Perfect Twin =
1.5):0|0.309x0|5:2,14:
 : 3rd & 4th Moment of I or z (Expected value = 6, 24 Perfect Twin 3,
7.5):0|0.309x0|48:2,15,16:
  $$
 Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10
MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
     1  0.0076    176  3.4  8.5 14.2 19.9 22.2 27.3 39.8 44.9 48.9
58.0         1.43    2.52    5.08    0.94    1.16
     2  0.0127    282  3.2  8.5 15.2 21.3 26.6 34.0 40.1 47.5 52.8
59.6         1.56    3.30    8.74    0.93    1.20
     3  0.0178    336  2.4  8.0 13.1 20.5 24.7 34.5 42.9 49.1 55.7
58.0         1.61    3.59   10.12    0.93    1.21
     4  0.0229    397  5.0  9.6 16.1 22.7 27.0 37.5 44.6 51.6 59.9
63.5         1.62    3.77   12.26    0.93    1.21
     5  0.0280    440  3.4  8.4 15.5 19.8 25.5 33.0 38.9 47.5 53.0
58.4         1.58    3.55   10.25    0.93    1.20
     6  0.0331    479  4.6  8.6 17.3 21.9 28.0 35.3 41.3 47.0 51.6
58.5         1.58    3.38    9.12    0.93    1.20
     7  0.0382    517  3.7  7.9 12.4 19.3 28.6 35.6 42.2 47.2 54.7
59.8         1.55    3.40   10.11    0.93    1.19
     8  0.0433    570  2.3  7.9 13.3 20.4 27.4 32.3 38.8 46.3 51.4
57.0         1.54    3.22    8.69    0.94    1.19
     9  0.0484    592  2.4  6.6 16.0 22.3 29.1 34.5 41.4 48.0 54.7
60.1         1.55    3.19    7.88    0.93    1.19
    10  0.0535    615  2.1  6.0 10.6 17.6 24.4 32.7 40.8 48.0 53.5
59.3         1.51    3.19    9.12    0.94    1.18
    11  0.0586    659  2.4  6.8 12.7 18.2 27.9 34.1 41.3 46.6 54.0
59.9         1.51    3.01    7.49    0.94    1.18
    12  0.0637    684  2.2 10.7 17.0 21.6 29.4 36.3 43.6 47.8 53.8
58.2         1.52    2.97    6.90    0.93    1.19
    13  0.0688    708  1.4  6.1 12.4 20.5 26.0 33.6 40.5 45.2 52.5
58.6         1.53    3.18    8.17    0.94    1.18
    14  0.0739    739  1.8  4.5 11.1 20.8 28.8 37.3 46.5 53.9 59.0
63.7         1.63    3.94   13.03    0.93    1.21
    15  0.0790    751  3.6  9.3 15.7 22.9 30.8 35.4 42.6 48.6 52.2
58.6         1.55    3.12    7.42    0.93    1.20
    16  0.0841    817  2.9  8.2 15.1 22.6 29.0 35.1 41.4 48.5 55.8
62.4         1.58    3.39    8.92    0.93    1.20
    17  0.0892    819  1.0  6.2 12.8 19.7 26.5 33.6 40.8 47.5 54.3
59.6         1.51    3.04    7.45    0.94    1.18
    18  0.0943    848  2.7  6.6 12.0 21.0 27.5 34.1 40.4 46.7 52.1
58.7         1.50    3.00    7.72    0.94    1.17
    19  0.0995    849  1.6  5.8 12.1 19.8 27.9 37.1 43.8 49.8 55.0
59.4         1.53    3.15    8.09    0.94    1.19
    20  0.1046    894  3.1  7.7 13.3 20.9 26.6 34.0 43.4 49.9 53.8
59.8         1.56    3.30    8.78    0.93    1.19
    21  0.1097    885  1.1  7.0 12.9 20.2 26.7 34.7 41.0 46.7 52.3
59.3         1.50    2.98    7.33    0.94    1.18
    22  0.1148    956  2.6  7.9 15.8 22.8 30.0 36.8 41.9 46.5 53.2
58.3         1.54    3.14    7.78    0.93    1.19
    23  0.1199    939  2.4  7.2 14.5 21.2 28.5 36.6 41.5 46.6 52.8
59.5         1.51    2.91    6.59    0.94    1.18
    24  0.1250    964  2.3  6.0 11.4 19.0 26.9 35.3 41.7 48.3 54.8
59.8         1.50    2.98    7.21    0.94    1.18
    25  0.1301    985  2.7  7.8 12.6 19.8 28.8 35.5 40.7 46.6 53.7
58.3         1.49    2.84    6.34    0.94    1.18
    26  0.1352   1008  2.7  7.8 14.9 19.2 24.5 31.4 38.1 44.8 53.9
59.6         1.50    2.97    7.36    0.94    1.18
    27  0.1403   1021  2.8  7.1 12.6 20.6 28.8 38.5 44.7 50.0 55.8
61.8         1.61    3.79   12.18    0.93    1.21
    28  0.1454   1048  1.6  7.3 13.8 20.2 28.1 35.2 41.4 46.9 53.2
57.7         1.56    3.37    9.25    0.93    1.19
    29  0.1505   1044  2.9  8.4 16.6 23.2 31.4 38.0 44.6 49.7 54.3
60.1         1.57    3.19    7.62    0.93    1.20
    30  0.1556   1138  3.3  8.5 14.2 21.0 27.6 32.2 37.2 44.0 50.3
55.4         1.48    2.80    6.36    0.94    1.17
    31  0.1607   1067  2.5  8.0 14.7 20.9 27.6 34.9 42.9 49.0 54.3
60.4         1.54    3.22    8.79    0.93    1.19
    32  0.1658   1113  2.7  7.8 14.5 22.7 28.9 34.8 41.5 47.7 53.6
57.8         1.59    3.60   11.34    0.93    1.20
    33  0.1709   1128  3.0  9.0 15.6 23.0 29.3 37.0 42.9 48.7 53.9
59.5         1.57    3.35    8.96    0.93    1.20
    34  0.1760   1166  3.0  8.8 15.9 23.2 29.4 34.9 41.2 48.7 53.8
59.9         1.56    3.20    7.95    0.93    1.20
    35  0.1811   1174  2.2  6.6 13.4 21.5 28.7 35.8 42.1 47.4 53.8
58.3         1.53    3.17    8.49    0.94    1.19
    36  0.1862   1207  1.7  6.1 11.8 19.1 25.8 33.5 40.6 48.6 53.4
59.2         1.50    3.01    7.56    0.94    1.17
    37  0.1913   1162  2.5  6.6 13.4 20.1 28.6 36.7 44.0 49.9 54.9
61.0         1.56    3.28    8.42    0.93    1.20
    38  0.1964   1252  3.8  8.5 13.7 20.9 26.6 32.9 41.0 48.2 55.0
60.4         1.55    3.31    9.05    0.93    1.19
    39  0.2015   1186  1.7  6.2 11.5 18.1 24.8 32.4 40.6 47.3 53.4
58.4         1.49    2.96    7.37    0.94    1.17
    40  0.2066   1278  3.4  8.6 16.2 21.5 28.6 35.1 42.6 49.5 54.3
60.4         1.54    3.11    7.61    0.93    1.19
    41  0.2117   1271  2.4  7.9 14.4 21.8 28.5 36.1 42.5 48.6 54.2
60.1         1.57    3.37    9.41    0.93    1.20
    42  0.2168   1281  3.7  8.4 14.3 20.7 30.2 36.3 42.4 47.8 54.4
59.2         1.60    3.61   10.82    0.93    1.20
    43  0.2219   1282  3.0  6.4 11.9 17.4 24.5 32.8 40.8 46.8 54.1
59.8         1.48    2.89    6.83    0.94    1.17
    44  0.2270   1309  2.0  7.9 14.4 19.9 27.4 32.9 40.5 46.8 53.0
58.4         1.52    3.07    7.54    0.94    1.18
    45  0.2321   1369  3.3  7.2 13.6 19.9 26.4 33.2 40.4 47.1 53.5
58.8         1.59    3.89   15.31    0.93    1.20
    46  0.2372   1282  3.4  9.0 15.6 21.8 28.3 34.2 40.7 48.2 54.2
59.8         1.61    4.24   22.19    0.93    1.21
    47  0.2423   1382  3.2  7.2 13.2 20.8 27.7 35.3 42.3 49.3 55.1
60.9         1.54    3.13    7.67    0.93    1.19
    48  0.2474   1354  3.7  8.3 13.1 19.4 26.7 34.9 42.2 48.2 53.9
60.3         1.54    3.13    7.66    0.93    1.19
    49  0.2525   1417  4.0  8.3 14.5 20.5 25.4 32.8 41.6 46.5 52.6
59.9         1.56    3.58   12.30    0.93    1.19
    50  0.2576   1376  2.8  7.2 14.0 20.2 27.0 34.8 42.9 48.7 54.7
60.2         1.57    3.34    8.87    0.93    1.20
    51  0.2627   1430  3.8  8.7 14.5 20.3 26.4 32.9 40.0 46.6 54.5
59.9         1.57    3.42    9.83    0.93    1.20
    52  0.2678   1408  4.4  8.9 15.1 21.7 29.3 36.1 42.2 46.9 53.8
59.8         1.57    3.26    8.29    0.93    1.20
    53  0.2729   1434  4.0  8.6 13.7 19.8 28.2 35.0 42.0 48.3 55.1
60.3         1.79    7.05   65.68    0.92    1.24
    54  0.2780   1445  5.8  9.6 15.6 22.1 29.5 37.2 43.4 49.4 55.8
61.3         1.76    5.74   37.84    0.92    1.24
    55  0.2831   1462  5.3 10.3 15.9 22.5 28.3 35.8 41.9 47.9 53.1
59.5         1.63    3.74   11.63    0.92    1.22
    56  0.2882   1441  6.5 10.5 17.0 22.6 28.1 34.8 42.4 48.1 53.6
59.2         1.59    3.31    8.47    0.92    1.21
    57  0.2933   1576  4.3  7.7 13.2 20.3 27.5 35.2 41.9 48.4 53.6
58.1         1.55    3.23    8.47    0.93    1.20
    58  0.2984   1441  5.5  9.3 13.9 20.7 27.3 33.9 42.8 48.8 55.3
61.1         1.63    3.70   10.87    0.92    1.22
    59  0.3035   1529  4.4  9.3 14.5 20.7 27.7 34.5 40.1 47.2 53.3
58.1         1.58    3.45   10.14    0.93    1.20
    60  0.3086   1328  5.3  9.5 14.8 21.2 28.5 35.8 42.5 49.6 55.0
61.4         1.66    3.94   12.51    0.92    1.23
 $$ 

 Totals of Distributions :
        61710  3.3  8.0 14.1 20.8 27.7 34.8 41.7 48.0 54.0 59.6        
1.57    3.45   11.24    0.02    0.00  (averages)


 CENTRIC WILSON Distribution : 1Bar N(Z) 
 ---------------------------             

 THEORETICAL Distribution 
              24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3        
3.00   15.00  105.00

 Observed distribution in ranges of 4*((Sintheta/Lamda)**2)

 Range   Nref                       N(Z)                             
Moment2 Moment3 Moment4
 -----   ----                       ----                             
------- ------- ------- 

 $TABLE: Centric Moments of <I**k>/<I>**k for k = 0.5,1.5,2,3,4:
 $GRAPHS : 1st & 3rd Moments (E)  (Expected =
0.798,1.596):0|0.309x0|4:2,17,18:
 : 2nd Moment of I or z or E**2 (Expected = 3):0|0.309x0|5:2,14:
 : 3rd & 4th Moment of I or z (Expected = 15,105):0|0.309x0|120:2,15,16:
  $$
 Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10
MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
 $$ 


-- 
------------------------------------------------------------------
Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work:  +44 (1904) 43 25 65
------------------------------------------------------------------