source: trunk/GSASIIdata.py @ 817

Last change on this file since 817 was 817, checked in by vondreele, 9 years ago

new GSASIIdata.py for useful data
add ramachandran calcs
show unit cell by default
add ramachandran plot
continue restraint development

File size: 4.9 KB
Line 
1# -*- coding: utf-8 -*-
2#GSASII reference data sets
3########### SVN repository information ###################
4# $Date: 2012-12-05 13:12:19 -0600 (Wed, 05 Dec 2012) $
5# $Author: vondreele $
6# $Revision: 809 $
7# $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIdata.py $
8# $Id: GSASIIdata.py 809 2012-12-05 19:12:19Z vondreele $
9########### SVN repository information ###################
10
11import numpy as np
12
13ramachandranDist = np.array([
14 0,8,15,15,12,9,6,5,6,5,7,13,9,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,
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18 0,0,0,1,1,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
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20 0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,
21 0,0,0,0,0,0,0,1,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
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23 0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
24 0,0,0,0,1,0,0,2,1,2,2,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,
25 0,1,0,0,0,0,0,0,2,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
26 0,0,0,0,0,1,0,0,1,1,2,1,0,0,1,1,1,0,1,2,2,0,1,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
27 1,0,0,0,1,0,1,1,0,2,2,0,3,1,1,3,2,4,1,2,1,1,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,
28 0,0,0,1,0,1,1,3,2,6,4,4,3,3,2,3,14,7,14,9,5,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,
29 0,0,1,0,0,1,4,2,2,3,7,10,9,8,27,32,120,181,74,25,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,
30 0,0,0,1,0,0,0,3,3,5,6,13,18,24,48,254,1062,797,123,20,3,1,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,
31 0,0,0,0,0,0,1,3,3,3,10,15,26,54,100,537,1687,731,86,8,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,2,1,0,0,
32 0,0,0,0,1,0,1,4,1,10,14,19,40,52,126,423,643,267,32,5,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,
33 0,0,0,0,0,0,1,0,6,13,20,28,48,66,124,225,357,128,8,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,
34 0,0,0,0,0,1,1,5,8,29,41,46,52,88,119,177,154,34,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,
35 0,0,0,0,0,0,2,1,11,19,32,43,82,121,120,115,39,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,1,0,1,0,0,0,0,0,
36 0,0,0,0,0,0,0,4,21,19,42,65,104,108,83,34,8,3,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,8,4,1,0,0,0,0,0,0,0,0,0,
37 0,0,0,0,1,2,5,3,18,30,40,72,98,63,17,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,10,5,1,0,0,0,0,0,0,0,0,0,
38 0,1,0,0,0,1,5,10,19,37,42,65,51,22,6,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,18,17,0,0,0,0,0,0,0,0,0,0,1,
39 0,0,0,0,0,1,3,6,10,28,24,32,11,6,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,18,24,4,0,0,0,0,0,0,0,0,0,0,0,
40 0,0,0,0,0,1,3,12,12,18,14,5,5,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,9,31,34,7,1,0,0,0,0,0,0,0,0,0,0,
41 0,0,0,0,0,0,2,4,7,7,6,3,5,1,3,0,1,0,1,0,0,0,0,0,0,0,0,0,0,5,34,50,25,3,0,0,0,0,0,0,0,0,0,1,0,
42 0,0,0,0,0,1,5,2,5,4,5,5,3,0,1,2,0,0,0,0,0,0,0,0,0,0,1,0,1,7,36,33,13,1,1,0,0,0,0,0,0,0,0,0,0,
43 0,0,0,1,0,0,2,10,8,2,1,1,6,10,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,7,16,14,2,0,0,0,0,0,0,0,0,0,0,0,0,
44 0,0,0,0,0,6,5,8,13,7,3,0,13,5,13,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,6,1,0,0,0,0,0,0,1,0,0,1,0,0,
45 0,0,1,1,4,4,7,15,13,7,4,1,8,21,15,2,0,0,0,0,1,0,0,0,0,0,0,0,1,2,2,3,0,0,1,0,0,0,0,0,0,0,0,0,0,
46 0,0,1,0,2,4,8,13,19,9,8,5,13,16,10,6,2,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,1,1,0,1,0,0,0,0,0,0,0,0,1,
47 0,0,1,2,2,4,10,12,11,16,8,10,19,16,14,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,
48 1,0,0,2,2,4,3,8,9,27,15,8,17,31,15,3,0,2,0,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,
49 0,0,0,4,1,7,12,20,31,40,37,50,54,47,27,11,3,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,
50 1,0,1,0,5,5,14,21,46,53,88,90,75,58,48,24,19,4,3,1,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
51 0,1,1,4,6,12,15,50,88,130,137,127,113,108,72,61,36,23,10,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,
52 0,0,0,4,10,28,43,91,131,163,202,142,128,125,135,93,94,73,24,7,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,
53 0,1,2,5,19,37,73,118,152,164,148,145,119,90,103,145,112,102,27,3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,1,0,
54 0,0,2,11,24,52,85,128,110,150,96,91,77,84,124,126,132,65,18,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,
55 1,0,4,23,43,84,112,146,132,107,86,70,56,74,93,103,85,33,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,
56 0,2,1,29,67,89,96,123,121,72,53,56,51,49,75,69,36,12,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
57 0,0,8,23,53,67,55,74,68,33,23,26,31,32,61,40,10,5,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
58 1,0,5,10,17,36,33,27,34,24,19,24,16,18,15,6,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,1,
59],dtype=float)
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