source: trunk/GSASIIdata.py @ 1007

Last change on this file since 1007 was 939, checked in by toby, 12 years ago

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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'''
11*GSASIIdata: Data for computations*
12-----------------------------------
13
14At present this module defines one dict, ``ramachandranDist``,
15which contains arrays for All and specific amino acids
16
17'''
18
19import numpy as np
20
21ramachandranDist = {'All':np.array([
220,8,15,15,12,9,6,5,6,5,7,13,9,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,
230,1,0,0,3,3,7,5,7,2,3,3,7,4,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,
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260,0,0,1,1,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
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320,0,0,0,1,0,0,2,1,2,2,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,
330,1,0,0,0,0,0,0,2,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
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370,0,1,0,0,1,4,2,2,3,7,10,9,8,27,32,120,181,74,25,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,
380,0,0,1,0,0,0,3,3,5,6,13,18,24,48,254,1062,797,123,20,3,1,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,
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420,0,0,0,0,1,1,5,8,29,41,46,52,88,119,177,154,34,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,
430,0,0,0,0,0,2,1,11,19,32,43,82,121,120,115,39,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,1,0,1,0,0,0,0,0,
440,0,0,0,0,0,0,4,21,19,42,65,104,108,83,34,8,3,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,8,4,1,0,0,0,0,0,0,0,0,0,
450,0,0,0,1,2,5,3,18,30,40,72,98,63,17,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,10,5,1,0,0,0,0,0,0,0,0,0,
460,1,0,0,0,1,5,10,19,37,42,65,51,22,6,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,18,17,0,0,0,0,0,0,0,0,0,0,1,
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540,0,1,0,2,4,8,13,19,9,8,5,13,16,10,6,2,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,1,1,0,1,0,0,0,0,0,0,0,0,1,
550,0,1,2,2,4,10,12,11,16,8,10,19,16,14,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,
561,0,0,2,2,4,3,8,9,27,15,8,17,31,15,3,0,2,0,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,
570,0,0,4,1,7,12,20,31,40,37,50,54,47,27,11,3,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,
581,0,1,0,5,5,14,21,46,53,88,90,75,58,48,24,19,4,3,1,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
590,1,1,4,6,12,15,50,88,130,137,127,113,108,72,61,36,23,10,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,
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67],dtype=float),
68'ALA-1':np.array([0,3,1,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
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16160,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,4,2,1,0,0,0,0,0,0
1617],dtype=float),
1618'TYR-2':np.array([
16190,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,
16200,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,
16210,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16220,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,
16230,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,
16240,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,1,2,2,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,
16250,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,5,9,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16260,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,3,12,12,8,1,0,1,0,0,0,0,0,0,0,1,1,2,2,0,0,0,0,0,0,0,
16270,0,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,2,2,12,28,12,5,1,0,0,0,0,0,0,0,1,1,2,3,2,1,0,0,0,0,0,0,
16280,0,0,0,0,0,2,6,1,0,0,1,0,0,0,0,0,0,1,0,6,23,16,12,7,3,0,1,0,0,0,0,0,1,3,9,12,14,4,0,0,0,0,0,0,
16290,0,0,0,0,2,6,14,10,2,0,0,1,0,0,0,0,0,0,1,10,19,18,15,6,0,1,0,0,0,0,0,1,1,2,15,20,16,8,0,1,0,0,0,0,
16300,0,0,0,0,0,1,4,1,0,0,1,0,0,0,0,0,0,0,0,0,2,5,1,0,0,0,0,0,0,0,0,0,0,2,2,8,6,3,0,0,0,0,0,0,
16310,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16320,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16330,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16340,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16350,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16360,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16370,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16380,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16390,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16400,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16410,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16420,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16430,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16440,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16450,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16460,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16470,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16480,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16490,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16500,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16510,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
16520,0,0,0,1,0,1,6,2,2,0,0,1,0,0,0,0,0,0,0,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,11,7,3,0,0,0,0,0,0,
16530,0,0,0,1,2,3,5,11,3,2,1,0,0,0,0,0,0,0,0,3,6,11,8,1,0,0,0,0,0,0,0,0,1,3,13,29,29,9,4,0,0,0,0,0,
16540,0,0,0,0,0,2,3,4,2,2,2,0,0,0,0,0,0,0,0,1,1,1,4,2,0,0,0,0,0,0,0,1,4,5,10,19,27,5,5,0,0,0,0,0,
16550,0,0,0,0,1,0,1,1,2,0,0,0,0,0,0,1,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,2,2,6,16,14,10,1,0,0,0,0,0,
16560,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,4,10,4,4,0,0,0,0,0,
16570,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,5,5,4,4,1,0,0,0,1,0,
16580,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,10,4,2,1,1,0,0,0,0,
16590,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,2,4,5,4,1,0,0,0,0,0,
16600,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,4,2,0,0,0,0,0,0,0,
16610,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,
16620,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,3,5,2,0,0,0,0,0,0,0,
16630,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0
1664],dtype=float),}
1665torsionDist = {
1666'ARG-3':np.array([2,1,0,2,2,6,14,25,18,13,5,6,2,1,0,1,2,1,7,6,25,69,82,83,47,26,16,10,6,5,4,7,6,23,44,101,146,137,73,27,11,5,3,2,2],dtype=float),
1667'ARG-4':np.array([1,4,1,4,6,18,16,46,50,25,16,24,11,16,6,3,7,16,14,22,38,80,104,84,47,30,19,12,9,7,8,14,15,20,27,39,83,51,31,20,9,5,6,2,2],dtype=float),
1668'ARG-5':np.array([1,1,1,0,3,5,5,6,18,35,47,43,34,18,26,22,32,25,35,39,49,53,50,58,51,40,34,24,24,19,20,35,33,50,56,37,15,7,7,2,1,1,0,4,1],dtype=float),
1669'ASN-3':np.array([0,0,0,3,4,7,24,57,59,29,8,1,1,0,1,0,0,1,0,1,13,20,82,97,58,31,19,10,7,7,7,9,13,25,72,150,180,132,60,16,6,4,1,3,0],dtype=float),
1670'ASP-3':np.array([0,2,0,3,4,23,28,99,77,25,1,4,1,1,1,0,2,0,0,3,12,49,130,130,82,48,22,8,4,6,7,10,10,23,79,195,249,160,45,15,5,2,0,1,1],dtype=float),
1671'CYS-3':np.array([0,0,1,0,0,3,11,17,19,2,3,1,0,0,0,0,0,1,0,1,12,27,43,35,14,9,2,0,0,2,0,0,4,7,10,54,86,62,41,8,5,1,1,0,0],dtype=float),
1672'CYS-4':np.array([0,0,0,0,0,0,0,2,6,16,24,32,36,11,6,0,0,0,2,2,0,0,0,0,0,0,0,0,2,0,2,0,12,32,53,32,2,0,0,0,0,0,0,0,0],dtype=float),
1673'GLN-3':np.array([0,1,4,1,3,8,9,15,16,9,4,1,3,1,0,0,2,1,5,5,16,56,70,71,29,10,14,7,8,10,3,10,8,16,38,77,155,121,61,19,7,5,4,1,0],dtype=float),
1674'GLU-3':np.array([5,7,2,6,5,10,26,30,25,24,9,3,0,3,0,2,1,3,8,14,33,55,94,107,57,31,19,17,15,8,10,9,10,23,63,147,251,154,81,37,15,11,5,4,8],dtype=float),
1675'HIS-3':np.array([0,1,0,0,1,11,8,20,15,14,3,1,0,0,0,0,0,0,0,2,10,23,51,41,32,6,5,2,0,1,0,1,3,4,23,53,67,84,43,7,3,1,1,1,1],dtype=float),
1676'ILE-3':np.array([1,1,2,1,2,6,26,80,53,12,10,5,1,2,3,2,2,1,0,1,3,8,24,38,36,15,5,1,1,6,1,4,3,7,24,126,327,308,150,37,7,2,0,0,0],dtype=float),
1677'LEU-3':np.array([0,0,0,1,0,1,4,4,4,6,3,0,2,0,0,0,1,0,0,9,32,132,208,136,58,29,32,28,21,15,26,43,52,80,89,182,364,330,143,33,8,1,0,0,1],dtype=float),
1678'LYS-3':np.array([1,2,2,4,5,8,19,35,28,15,12,2,5,0,3,2,6,6,7,13,24,63,127,106,63,30,22,10,10,16,8,17,27,39,79,152,209,193,84,42,18,6,4,5,2],dtype=float),
1679'LYS-4':np.array([1,0,3,4,9,7,20,27,33,27,19,9,14,14,11,11,22,27,51,69,93,164,220,168,106,62,48,35,26,10,6,19,13,11,21,31,33,32,13,15,5,2,3,0,0],dtype=float),
1680'LYS-5':np.array([2,3,8,9,5,16,15,44,43,29,20,17,19,13,7,16,18,40,48,62,91,145,176,129,86,73,40,27,21,10,16,15,13,28,17,41,33,40,28,15,14,6,4,3,5],dtype=float),
1681'MET-3':np.array([0,0,2,1,1,5,6,7,14,9,5,0,0,1,0,0,1,2,0,5,8,22,37,37,22,10,7,2,4,2,2,3,8,8,18,57,101,79,30,11,0,2,0,0,0],dtype=float),
1682'MET-4':np.array([1,2,1,1,4,11,7,32,27,40,10,20,18,9,5,1,3,5,3,7,11,15,17,18,16,5,7,6,6,3,5,9,15,20,25,36,35,35,15,6,3,4,5,3,0],dtype=float),
1683'PHE-3':np.array([1,0,0,1,0,3,29,41,44,16,5,0,0,0,0,0,1,0,0,4,25,68,110,80,44,17,5,0,1,1,2,2,4,12,48,76,169,157,71,17,4,3,2,1,0],dtype=float),
1684'SER-3':np.array([4,4,5,6,11,30,106,196,196,110,65,21,5,3,4,3,1,5,9,14,36,83,112,84,36,16,9,5,9,7,13,3,9,20,31,76,146,118,89,29,14,3,3,0,4],dtype=float),
1685'THR-3':np.array([2,3,2,7,9,26,122,218,192,90,20,6,3,0,1,2,4,1,2,1,3,13,24,38,25,6,5,3,1,0,1,8,3,7,10,31,131,288,168,45,16,8,0,1,5],dtype=float),
1686'TRP-3':np.array([0,0,0,0,0,5,9,24,9,9,4,0,1,0,0,0,0,0,0,2,12,28,35,30,8,2,0,0,2,0,0,1,1,6,14,42,57,31,12,9,3,0,0,0,0],dtype=float),
1687'TYR-3':np.array([0,0,1,0,2,5,17,43,34,12,5,5,3,0,0,0,1,0,1,6,26,85,106,73,28,8,3,2,0,0,0,0,3,15,28,81,158,145,57,17,2,0,0,1,0],dtype=float),
1688'VAL-3':np.array([5,5,2,1,4,7,20,26,28,24,9,2,7,8,9,6,6,4,14,53,193,471,420,130,25,4,3,1,3,0,1,4,1,3,7,33,132,133,70,15,7,1,2,7,4],dtype=float),
1689'OMEG':np.array([31,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,29,293,3599,19507,2474,170,13,1,1,0,0,0,0,1,0,1,0,0,0,1,0,0,0,1,4,28],dtype=float),
1690'OCCO':np.array([442,2960,2076,1320,844,334,154,82,55,39,34,48,76,74,48,47,62,39,49,103,131,330,566,757,706,769,
1691        579,437,385,442,584,629,322,82,33,21,27,35,70,106,145,221,185,101,137])}
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