Changeset 818


Ignore:
Timestamp:
Dec 20, 2012 12:15:43 PM (9 years ago)
Author:
vondreele
Message:

complete restraint GUI stuff
provide restraint plots for torsions & Ramachandran

Location:
trunk
Files:
6 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASII.py

    r817 r818  
    10851085        self.ContourColor = 'Paired'
    10861086        self.VcovColor = 'RdYlGn'
    1087         self.RamaColor = 'RdYlGn'
     1087        self.RamaColor = 'Blues'
    10881088        self.Projection = 'equal area'
    10891089        self.logPlot = False
  • trunk/GSASIIdata.py

    r817 r818  
    1111import numpy as np
    1212
    13 ramachandranDist = 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,
    15  0,1,0,0,3,3,7,5,7,2,3,3,7,4,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,
    16  0,0,0,0,1,3,1,2,2,3,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,
    17  0,0,0,0,0,1,0,0,2,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,
    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,
    19  0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,
    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,
    22  0,0,0,0,0,0,1,0,0,2,2,2,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
    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)
     13ramachandranDist = {'All':np.array([
     140,8,15,15,12,9,6,5,6,5,7,13,9,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,
     150,1,0,0,3,3,7,5,7,2,3,3,7,4,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,
     160,0,0,0,1,3,1,2,2,3,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,
     170,0,0,0,0,1,0,0,2,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,
     180,0,0,1,1,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
     190,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,
     200,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,
     210,0,0,0,0,0,0,1,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
     220,0,0,0,0,0,1,0,0,2,2,2,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
     230,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
     240,0,0,0,1,0,0,2,1,2,2,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,
     250,1,0,0,0,0,0,0,2,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
     260,0,0,0,0,1,0,0,1,1,2,1,0,0,1,1,1,0,1,2,2,0,1,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,
     271,0,0,0,1,0,1,1,0,2,2,0,3,1,1,3,2,4,1,2,1,1,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,
     280,0,0,1,0,1,1,3,2,6,4,4,3,3,2,3,14,7,14,9,5,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,
     290,0,1,0,0,1,4,2,2,3,7,10,9,8,27,32,120,181,74,25,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,
     300,0,0,1,0,0,0,3,3,5,6,13,18,24,48,254,1062,797,123,20,3,1,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,
     310,0,0,0,0,0,1,3,3,3,10,15,26,54,100,537,1687,731,86,8,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,2,1,0,0,
     320,0,0,0,1,0,1,4,1,10,14,19,40,52,126,423,643,267,32,5,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,
     330,0,0,0,0,0,1,0,6,13,20,28,48,66,124,225,357,128,8,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,
     340,0,0,0,0,1,1,5,8,29,41,46,52,88,119,177,154,34,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,
     350,0,0,0,0,0,2,1,11,19,32,43,82,121,120,115,39,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,1,0,1,0,0,0,0,0,
     360,0,0,0,0,0,0,4,21,19,42,65,104,108,83,34,8,3,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,8,4,1,0,0,0,0,0,0,0,0,0,
     370,0,0,0,1,2,5,3,18,30,40,72,98,63,17,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,10,5,1,0,0,0,0,0,0,0,0,0,
     380,1,0,0,0,1,5,10,19,37,42,65,51,22,6,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,18,17,0,0,0,0,0,0,0,0,0,0,1,
     390,0,0,0,0,1,3,6,10,28,24,32,11,6,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,18,24,4,0,0,0,0,0,0,0,0,0,0,0,
     400,0,0,0,0,1,3,12,12,18,14,5,5,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,9,31,34,7,1,0,0,0,0,0,0,0,0,0,0,
     410,0,0,0,0,0,2,4,7,7,6,3,5,1,3,0,1,0,1,0,0,0,0,0,0,0,0,0,0,5,34,50,25,3,0,0,0,0,0,0,0,0,0,1,0,
     420,0,0,0,0,1,5,2,5,4,5,5,3,0,1,2,0,0,0,0,0,0,0,0,0,0,1,0,1,7,36,33,13,1,1,0,0,0,0,0,0,0,0,0,0,
     430,0,0,1,0,0,2,10,8,2,1,1,6,10,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,7,16,14,2,0,0,0,0,0,0,0,0,0,0,0,0,
     440,0,0,0,0,6,5,8,13,7,3,0,13,5,13,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,6,1,0,0,0,0,0,0,1,0,0,1,0,0,
     450,0,1,1,4,4,7,15,13,7,4,1,8,21,15,2,0,0,0,0,1,0,0,0,0,0,0,0,1,2,2,3,0,0,1,0,0,0,0,0,0,0,0,0,0,
     460,0,1,0,2,4,8,13,19,9,8,5,13,16,10,6,2,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,1,1,0,1,0,0,0,0,0,0,0,0,1,
     470,0,1,2,2,4,10,12,11,16,8,10,19,16,14,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,
     481,0,0,2,2,4,3,8,9,27,15,8,17,31,15,3,0,2,0,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,
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     16160,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,1,2,2,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,
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     16180,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,3,12,12,8,1,0,1,0,0,0,0,0,0,0,1,1,2,2,0,0,0,0,0,0,0,
     16190,0,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,2,2,12,28,12,5,1,0,0,0,0,0,0,0,1,1,2,3,2,1,0,0,0,0,0,0,
     16200,0,0,0,0,0,2,6,1,0,0,1,0,0,0,0,0,0,1,0,6,23,16,12,7,3,0,1,0,0,0,0,0,1,3,9,12,14,4,0,0,0,0,0,0,
     16210,0,0,0,0,2,6,14,10,2,0,0,1,0,0,0,0,0,0,1,10,19,18,15,6,0,1,0,0,0,0,0,1,1,2,15,20,16,8,0,1,0,0,0,0,
     16220,0,0,0,0,0,1,4,1,0,0,1,0,0,0,0,0,0,0,0,0,2,5,1,0,0,0,0,0,0,0,0,0,0,2,2,8,6,3,0,0,0,0,0,0,
     16230,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
     16240,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
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     16260,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
     16270,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
     16280,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
     16290,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
     16300,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,
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     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,
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     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,
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     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,
     16440,0,0,0,1,0,1,6,2,2,0,0,1,0,0,0,0,0,0,0,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,11,7,3,0,0,0,0,0,0,
     16450,0,0,0,1,2,3,5,11,3,2,1,0,0,0,0,0,0,0,0,3,6,11,8,1,0,0,0,0,0,0,0,0,1,3,13,29,29,9,4,0,0,0,0,0,
     16460,0,0,0,0,0,2,3,4,2,2,2,0,0,0,0,0,0,0,0,1,1,1,4,2,0,0,0,0,0,0,0,1,4,5,10,19,27,5,5,0,0,0,0,0,
     16470,0,0,0,0,1,0,1,1,2,0,0,0,0,0,0,1,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,2,2,6,16,14,10,1,0,0,0,0,0,
     16480,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,4,10,4,4,0,0,0,0,0,
     16490,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,5,5,4,4,1,0,0,0,1,0,
     16500,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,10,4,2,1,1,0,0,0,0,
     16510,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,2,4,5,4,1,0,0,0,0,0,
     16520,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,4,2,0,0,0,0,0,0,0,
     16530,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,
     16540,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,3,5,2,0,0,0,0,0,0,0,
     16550,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0
     1656],dtype=float),}
     1657torsionDist = {
     1658'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),
     1659'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),
     1660'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),
     1661'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),
     1662'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),
     1663'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),
     1664'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),
     1665'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),
     1666'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),
     1667'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),
     1668'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),
     1669'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),
     1670'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),
     1671'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),
     1672'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),
     1673'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),
     1674'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),
     1675'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),
     1676'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),
     1677'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),
     1678'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),
     1679'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),
     1680'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),
     1681'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),
     1682'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,
     1683        579,437,385,442,584,629,322,82,33,21,27,35,70,106,145,221,185,101,137])}
  • trunk/GSASIIgrid.py

    r817 r818  
    101101
    102102[ wxID_RESTRAINTADD, wxID_RESTSELPHASE,wxID_RESTDELETE, wxID_RESRCHANGEVAL,
    103     wxID_RESTCHANGEESD,wxID_AARESTRAINTADD,
    104 ] = [wx.NewId() for item in range(6)]
     103    wxID_RESTCHANGEESD,wxID_AARESTRAINTADD,wxID_AARESTRAINTPLOT,
     104] = [wx.NewId() for item in range(7)]
    105105
    106106[ wxID_SAVESEQSEL,
     
    458458            help='Add residue based restraints for macromolecules from macro file')
    459459        self.RestraintEdit.Enable(wxID_AARESTRAINTADD,False)    #gets enabled if macromolecule phase
     460        self.RestraintEdit.Append(id=wxID_AARESTRAINTPLOT, kind=wx.ITEM_NORMAL,text='Plot residue restraints',
     461            help='Plot selected residue based restraints for macromolecules from macro file')
     462        self.RestraintEdit.Enable(wxID_AARESTRAINTPLOT,False)    #gets enabled if macromolecule phase
    460463        self.RestraintEdit.Append(id=wxID_RESRCHANGEVAL, kind=wx.ITEM_NORMAL,text='Change value',
    461464            help='Change observed value')
  • trunk/GSASIImath.py

    r817 r818  
    273273    return nl.det(VecA)
    274274   
    275 def getRestTorsion(XYZ,Amat,Coeff=[]):
     275def getRestTorsion(XYZ,Amat):
    276276    VecA = np.empty((3,3))
    277277    VecA[0] = np.inner(XYZ[1]-XYZ[0],Amat)
     
    287287        Ang = (P12*P23-P13)/(np.sqrt(1.-P12**2)*np.sqrt(1.-P23**2))
    288288    TOR = (acosd(Ang)*D/abs(D)+720.)%360.
     289    return TOR
     290   
     291def calcTorsionEnergy(TOR,Coeff=[]):
    289292    sum = 0.
    290293    if len(Coeff):
     
    293296        delt = np.where(delt<-180.,delt+360.,delt)
    294297        delt = np.where(delt>180.,delt-360.,delt)
    295 #        pMax = np.min(cof[0])
    296298        term = -cof[2]*delt**2
    297299        val = cof[0]*np.exp(term/1000.0)
    298300        pMax = cof[0][np.argmin(val)]
    299         sum = np.sum(val)-pMax
    300     return TOR,sum
     301        Eval = np.sum(val)
     302        sum = Eval-pMax
     303    return sum,Eval
    301304
    302305def getRestRama(XYZ,Amat,Coeff=[]):
    303     phi,x = getRestTorsion(XYZ[:5],Amat)
    304     psi,x = getRestTorsion(XYZ[1:],Amat)
    305     sum = 0
     306    phi = getRestTorsion(XYZ[:5],Amat)
     307    psi = getRestTorsion(XYZ[1:],Amat)
     308    return phi,psi
     309   
     310def calcRamaEnergy(phi,psi,Coeff=[]):
     311    sum = 0.
    306312    if len(Coeff):
    307313        cof = Coeff.T
     
    315321        val = cof[0]*np.exp(val/1000.)
    316322        pMax = cof[0][np.argmin(val)]
    317         sum = np.sum(val)-pMax
    318     return phi,psi,sum
    319    
     323        Eval = np.sum(val)
     324        sum = Eval-pMax
     325    return sum,Eval
     326       
    320327def getDistDerv(Oxyz,Txyz,Amat,Tunit,Top,SGData):
    321328   
  • trunk/GSASIIplot.py

    r817 r818  
    3232import GSASIIspc as G2spc
    3333import GSASIImath as G2mth
    34 import GSASIIdata as G2data
    3534import pytexture as ptx
    3635from  OpenGL.GL import *
     
    17661765   
    17671766################################################################################
     1767##### PlotTorsion
     1768################################################################################
     1769
     1770def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
     1771   
     1772    global names
     1773    names = Names
     1774    sum = np.sum(Torsion)
     1775    torsion = np.log(2*Torsion+1.)/sum
     1776    tMin = np.min(torsion)
     1777    tMax = np.max(torsion)
     1778    torsion = 3.*(torsion-tMin)/(tMax-tMin)
     1779    X = np.linspace(0.,360.,num=45)
     1780   
     1781    def OnMotion(event):
     1782        if event.xdata and event.ydata:                 #avoid out of frame errors
     1783            xpos = event.xdata
     1784            ypos = event.ydata
     1785            msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
     1786            Page.canvas.SetToolTipString(msg)
     1787            G2frame.G2plotNB.status.SetFields(['',msg])
     1788            if len(Angles):
     1789                fX = np.where(np.fabs(Angles-xpos)<1.0)[0]
     1790                if len(fX):
     1791                    msg = 'atoms:'+names[fX[0]-1]
     1792                    Page.canvas.SetToolTipString(msg)                   
     1793
     1794    try:
     1795        plotNum = G2frame.G2plotNB.plotList.index('Torsion')
     1796        Page = G2frame.G2plotNB.nb.GetPage(plotNum)
     1797        Page.figure.clf()
     1798        Plot = Page.figure.gca()
     1799        if not Page.IsShown():
     1800            Page.Show()
     1801    except ValueError:
     1802        Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
     1803        plotNum = G2frame.G2plotNB.plotList.index('Torsion')
     1804        Page = G2frame.G2plotNB.nb.GetPage(plotNum)
     1805        Page.canvas.mpl_connect('motion_notify_event', OnMotion)
     1806   
     1807    Page.SetFocus()
     1808    G2frame.G2plotNB.status.SetFields(['',''])
     1809    Plot.plot(X,torsion,'b+')
     1810    if len(Coeff):
     1811        X2 = np.linspace(0.,360.,45)
     1812        Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
     1813        Plot.plot(X2,Y2,'r')
     1814    if len(Angles):
     1815        Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
     1816        Plot.plot(Angles,Eval,'ro')
     1817    Plot.set_xlim((0.,360.))
     1818    Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
     1819    Plot.set_xlabel('angle',fontsize=16)
     1820    Plot.set_ylabel('Energy',fontsize=16)
     1821    Page.canvas.draw()
     1822   
     1823################################################################################
    17681824##### PlotRama
    17691825################################################################################
    17701826
    1771 def PlotRama(G2frame,phaseName):
    1772 
    1773     Data = G2frame.PatternTree.GetItemPyData(
    1774         G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Restraints'))
    1775     Rama = Data[phaseName]['Rama']
    1776     rama = np.log(G2data.ramachandranDist)
     1827def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
     1828
     1829    global names
     1830    names = Names
     1831    rama = np.log(2*Rama+1.)
    17771832    ramaMax = np.max(rama)
    1778     rama /= float(ramaMax)
    17791833    rama = np.reshape(rama,(45,45))
     1834    global Phi,Psi
     1835    Phi = []
     1836    Psi = []
    17801837
    17811838    def OnPlotKeyPress(event):
     
    17911848                G2frame.RamaColor = 'RdYlGn'
    17921849            dlg.Destroy()
    1793         PlotRama(G2frame,phaseName)
     1850        PlotRama(G2frame,phaseName,Rama)
    17941851
    17951852    def OnMotion(event):
     
    18001857            Page.canvas.SetToolTipString(msg)
    18011858            G2frame.G2plotNB.status.SetFields(['',msg])
    1802 
     1859            if len(Phi):
     1860                fPhi = np.where(np.fabs(Phi-xpos)<1.0)[0]
     1861                fPsi = np.where(np.fabs(Psi-ypos)<1.0)[0]
     1862                if len(fPhi) and len(fPsi) and fPhi[0] == fPsi[0]:
     1863                    msg = 'atoms:'+names[fPhi[0]-1]
     1864                    Page.canvas.SetToolTipString(msg)
     1865           
    18031866    try:
    18041867        plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
     
    18201883    G2frame.G2plotNB.status.SetFields(['',''])   
    18211884    acolor = mpl.cm.get_cmap(G2frame.RamaColor)
    1822     Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
    1823         extent=[-180,180,-180,180],origin='lower')
    1824     colorBar = Page.figure.colorbar(Img)
    1825     Plot.set_title('Ramachandran for '+phaseName)
     1885    if RamaName == 'All' or '-1' in RamaName:
     1886        if len(Coeff):
     1887            X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
     1888            Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
     1889            Plot.contour(X,Y,np.reshape(Z,(45,45)))
     1890        Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
     1891            extent=[-180,180,-180,180],origin='lower')
     1892        if len(PhiPsi):
     1893            Phi,Psi = PhiPsi.T
     1894            Phi = np.where(Phi>180.,Phi-360.,Phi)
     1895            Psi = np.where(Psi>180.,Psi-360.,Psi)
     1896            Plot.plot(Phi,Psi,'ro',picker=3)
     1897        Plot.set_xlim((-180.,180.))
     1898        Plot.set_ylim((-180.,180.))
     1899    else:
     1900        if len(Coeff):
     1901            X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
     1902            Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
     1903            Plot.contour(X,Y,np.reshape(Z,(45,45)))
     1904        Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
     1905            extent=[0,360,0,360],origin='lower')
     1906        if len(PhiPsi):
     1907            Phi,Psi = PhiPsi.T
     1908            Plot.plot(Phi,Psi,'ro',picker=3)
     1909        Plot.set_xlim((0.,360.))
     1910        Plot.set_ylim((0.,360.))
     1911    Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
    18261912    Plot.set_xlabel(r'$\phi$',fontsize=16)
    18271913    Plot.set_ylabel(r'$\psi$',fontsize=16)
     1914    colorBar = Page.figure.colorbar(Img)
    18281915    Page.canvas.draw()
    18291916
  • trunk/GSASIIrestrGUI.py

    r817 r818  
    2222import GSASIIgrid as G2gd
    2323import GSASIIplot as G2plt
     24import GSASIIdata as G2data
    2425
    2526VERY_LIGHT_GREY = wx.Colour(235,235,235)
     
    7172    Coords += [atom[cx:cx+3] for atom in Atoms]
    7273    Ids += [atom[-1] for atom in Atoms]
     74    rama = G2data.ramachandranDist['All']
     75    ramaName = 'All'
    7376   
    7477    def OnSelectPhase(event):
     
    101104        return macro        #advanced past 1st line
    102105       
     106    def OnPlotAARestraint(event):
     107        page = G2frame.dataDisplay.GetSelection()
     108        if 'Torsion' in G2frame.dataDisplay.GetPageText(page):
     109            torNames = []
     110            torNames += restrData['Torsion']['Coeff'].keys()
     111            dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
     112            try:
     113                if dlg.ShowModal() == wx.ID_OK:
     114                    torName = torNames[dlg.GetSelection()]
     115                    torsion = G2data.torsionDist[torName]
     116                    torCoeff = restrData['Torsion']['Coeff'][torName]
     117                    torList = restrData['Torsion']['Torsions']
     118                    Names = []
     119                    Angles = []
     120                    for i,[indx,ops,cofName,esd] in enumerate(torList):
     121                        if cofName == torName:
     122                            atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
     123                            name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
     124                            for atom in atoms:
     125                                name += '  '+atom[3]
     126                            XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
     127                            angle = G2mth.getRestTorsion(XYZ,Amat)
     128                            Angles.append(angle)
     129                            Names.append(name)
     130                    G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
     131            finally:
     132                dlg.Destroy()
     133           
     134        elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
     135            ramaNames = ['All',]
     136            ramaNames += restrData['Rama']['Coeff'].keys()
     137            dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
     138            try:
     139                if dlg.ShowModal() == wx.ID_OK:
     140                    ramaName = ramaNames[dlg.GetSelection()]
     141                    rama = G2data.ramachandranDist[ramaName]
     142                    ramaCoeff = []
     143                    if ramaName != 'All':
     144                        ramaCoeff = restrData['Rama']['Coeff'][ramaName]
     145                    ramaList = restrData['Rama']['Ramas']
     146                    Names = []
     147                    PhiPsi = []
     148                    for i,[indx,ops,cofName,esd] in enumerate(ramaList):
     149                        if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
     150                            atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
     151                            name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
     152                            for atom in atoms:
     153                                name += '  '+atom[3]
     154                            XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
     155                            phi,psi = G2mth.getRestRama(XYZ,Amat)
     156                            PhiPsi.append([phi,psi])
     157                            Names.append(name)
     158                    G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
     159            finally:
     160                dlg.Destroy()
     161           
    103162    def OnAddRestraint(event):
    104163        page = G2frame.dataDisplay.GetSelection()
    105         restName = G2frame.dataDisplay.GetPageText(page)
    106164        if 'Bond' in G2frame.dataDisplay.GetPageText(page):
    107165            AddBondRestraint(restrData['Bond'])
     
    291349        if not macro:
    292350            return
    293         atoms = zip(Names,Coords,Ids)
     351        atoms = zip(Names,Ids)
    294352        macStr = macro.readline()
    295353        while macStr:
     
    307365                        pAtms[i] = atm.strip('+')
    308366                ids = np.array([0,0,0])
    309                 coords = [[],[],[]]
    310367                rNum = -1
    311                 for name,coord,id in atoms:
     368                for name,id in atoms:
    312369                    names = name.split()
    313370                    tNum = int(names[0].split(':')[0])
     
    316373                            ipos = Atms.index(names[2])
    317374                            ids[ipos] = id
    318                             coords[ipos] = coord
    319375                        except ValueError:
    320376                            continue
     
    325381                                rNum = int(names[0].split(':')[0])
    326382                            ids[ipos] = id
    327                             coords[ipos] = coord
    328383                        except ValueError:
    329384                            try:
     
    331386                                    ipos = pAtms.index(names[2])
    332387                                    ids[ipos] = id
    333                                     coords[ipos] = coord
    334388                            except ValueError:
    335389                                continue
     
    339393                            angleRestData['Angles'].append(angle)
    340394                        ids = np.array([0,0,0])
    341                         coords = [[],[],[]]
    342395            macStr = macro.readline()
    343396        macro.close()
    344397        UpdateAngleRestr(angleRestData)               
    345398       
    346     def AddPlaneRestraint():
    347         origAtoms = []
    348         dlg = wx.MultiChoiceDialog(G2frame,'Select atom B for angle A-B-C for '+General['Name'],
    349                 'Select angle restraint origin atoms',Names)
     399    def AddPlaneRestraint(restrData):
     400        ids = []
     401        dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
     402                'Select 4+ atoms',Names[iBeg:])
    350403        if dlg.ShowModal() == wx.ID_OK:
    351404            sel = dlg.GetSelections()
    352             for x in sel:
    353                 if 'all' in Names[x]:
    354                     allType = Types[x]
    355                     for name,Type,coords,id in zip(Names,Types,Coords,Ids):
    356                         if Type == allType and 'all' not in name:
    357                             origAtoms.append([id,Type,coords])
    358                 else:
    359                     origAtoms.append([Ids[x],Types[x],Coords[x]])
     405            if len(sel) > 3:
     406                for x in sel:
     407                    ids.append(Ids[x+iBeg])
     408                ops = ['1' for i in range(len(sel))]
     409                plane = [ids,ops,0.0,0.01]
     410                if plane not in restrData['Planes']:
     411                    restrData['Planes'].append(plane)
     412            else:
     413                print '**** ERROR - not enough atoms fro a plane restraint - try again ****'
     414        UpdatePlaneRestr(restrData)               
    360415
    361416    def AddAAPlaneRestraint(planeRestData):
     
    363418        if not macro:
    364419            return
    365         atoms = zip(Names,Coords,Ids)
     420        atoms = zip(Names,Ids)
    366421        macStr = macro.readline()
    367422        while macStr:
     
    379434                rNum = -1
    380435                ids = np.zeros(len(Atms))
    381                 coords = [[] for i in range(len(Atms))]
    382436                ops = ['1' for i in range(len(Atms))]
    383                 for name,coord,id in atoms:
     437                for name,id in atoms:
    384438                    names = name.split()
    385439                    tNum = int(names[0].split(':')[0])
     
    388442                            ipos = Atms.index(names[2])
    389443                            ids[ipos] = id
    390                             coords[ipos] = coord
    391444                        except ValueError:
    392445                            continue
     
    397450                                rNum = int(names[0].split(':')[0])
    398451                            ids[ipos] = id
    399                             coords[ipos] = coord
    400452                        except ValueError:
    401453                            try:
     
    403455                                    ipos = pAtms.index(names[2])
    404456                                    ids[ipos] = id
    405                                     coords[ipos] = coord
    406457                            except ValueError:
    407458                                continue
     
    411462                            planeRestData['Planes'].append(plane)
    412463                        ids = np.zeros(len(Atms))
    413                         coords = [[] for i in range(len(Atms))]
    414464            macStr = macro.readline()
    415465        macro.close()
     
    423473        if not macro:
    424474            return
    425         atoms = zip(Names,Coords,Ids)
     475        atoms = zip(Names,Ids)
    426476        macStr = macro.readline()
    427477        while macStr:
     
    435485                Atms = items[4:8]
    436486                ids = np.array([0,0,0,0])
    437                 coords = [[],[],[],[]]
    438                 for name,coord,id in atoms:
     487                for name,id in atoms:
    439488                    names = name.split()
    440489                    if res in names[0]:
     
    442491                            ipos = Atms.index(names[2])
    443492                            ids[ipos] = id
    444                             coords[ipos] = coord
    445493                        except ValueError:
    446494                            pass
     
    450498                                chiralRestData['Volumes'].append(chiral)
    451499                            ids = np.array([0,0,0,0])
    452                             coords = [[],[],[],[]]
    453500            macStr = macro.readline()
    454501        macro.close()
    455502        UpdateChiralRestr(chiralRestData)               
    456503       
    457 #    def AddTorsionRestraint():
    458 #        print 'Torsion restraint'
     504    def makeChains(Names,Ids):
     505        Chains = {}
     506        chain = ''
     507        atoms = zip(Names,Ids)
     508        for name,id in atoms:
     509            items = name.split()
     510            rnum,res = items[0].split(':')
     511            if items[1] not in Chains:
     512                Residues = {}
     513                Chains[items[1]] = Residues
     514            if int(rnum) not in Residues:
     515                Residues[int(rnum)] = []
     516            Residues[int(rnum)].append([res,items[2],id])
     517        return Chains
     518       
    459519#       
    460520    def AddAATorsionRestraint(torsionRestData):
     
    462522        if not macro:
    463523            return
    464         atoms = zip(Names,Coords,Ids)
     524        Chains = makeChains(Names,Ids)           
    465525        macStr = macro.readline()[:-1]
    466526        while macStr:
     
    476536            elif 'S' in items[0]:
    477537                Name = items[1]
    478                 res = items[2]
    479                 esd = float(items[3])
     538                Res = items[2]
     539                Esd = float(items[3])
    480540                Atms = items[4:8]
    481541                pAtms = ['','','','']
     
    484544                        pAtms[i] = atm.strip('+')
    485545                ids = np.array([0,0,0,0])
    486                 coords = [[],[],[],[]]
    487                 rNum = -1
    488                 for name,coord,id in atoms:
    489                     names = name.split()
    490                     tNum = int(names[0].split(':')[0])
    491                     if res in names[0]:
    492                         try:
    493                             ipos = Atms.index(names[2])
    494                             ids[ipos] = id
    495                             coords[ipos] = coord
    496                         except ValueError:
     546                chains = Chains.keys()
     547                chains.sort()
     548                for chain in chains:
     549                    residues = Chains[chain].keys()
     550                    residues.sort()
     551                    for residue in residues:
     552                        if residue == residues[-1] and Res == '*':
    497553                            continue
    498                     elif res == '*':
    499                         try:
    500                             ipos = Atms.index(names[2])
    501                             if not np.all(ids):
    502                                 rNum = int(names[0].split(':')[0])
    503                             ids[ipos] = id
    504                             coords[ipos] = coord
    505                         except ValueError:
    506                             try:
    507                                 if tNum == rNum+1:
    508                                     ipos = pAtms.index(names[2])
     554                        if Res != '*':
     555                            for res,name,id in Chains[chain][residue]:
     556                                if Res == res:
     557                                    try:
     558                                        ipos = Atms.index(name)
     559                                        ids[ipos] = id
     560                                    except ValueError:
     561                                        continue
     562                        else:
     563                            for res,name,id in Chains[chain][residue]:
     564                                try:
     565                                    ipos = Atms.index(name)
    509566                                    ids[ipos] = id
    510                                     coords[ipos] = coord
    511                             except ValueError:
    512                                 continue
    513                     if np.all(ids):
    514                         torsion = [list(ids),['1','1','1','1'],Name,esd]
    515                         if torsion not in torsionRestData['Torsions']:
    516                             torsionRestData['Torsions'].append(torsion)
    517                         ids = np.array([0,0,0,0])
    518                         coords = [[],[],[],[]]
     567                                except ValueError:
     568                                    continue
     569                            for res,name,id in Chains[chain][residue+1]:
     570                                try:
     571                                    ipos = pAtms.index(name)
     572                                    ids[ipos] = id
     573                                except ValueError:
     574                                    continue
     575                        if np.all(ids):
     576                            torsion = [list(ids),['1','1','1','1'],Name,Esd]
     577                            if torsion not in torsionRestData['Torsions']:
     578                                torsionRestData['Torsions'].append(torsion)
     579                            ids = np.array([0,0,0,0])                           
    519580            macStr = macro.readline()
    520581        macro.close()
    521582        UpdateTorsionRestr(torsionRestData)                       
    522583       
    523 #    def AddRamaRestraint():
    524 #        print 'Ramachandran restraint'
    525 #               
    526584    def AddAARamaRestraint(ramaRestData):
    527585        macro = getMacroFile('Ramachandran')
    528586        if not macro:
    529587            return
    530         atoms = zip(Names,Coords,Ids)
     588        Chains = makeChains(Names,Ids)           
    531589        macStr = macro.readline()
    532590        while macStr:
     
    545603                ramaRestData['Coeff'][name] = coeff
    546604            elif 'S' in items[0]:
    547                 print items
    548                 cofname = items[1]
    549                 res = items[2]
    550                 esd = float(items[3])
     605                Name = items[1]
     606                Res = items[2]
     607                Esd = float(items[3])
    551608                Atms = items[4:9]
    552609                mAtms = ['','','','','']
     
    558615                        mAtms[i] = atm.strip('-')
    559616                ids = np.array([0,0,0,0,0])
    560                 coords = [[],[],[],[],[]]
    561                 rNum = -1
    562                 for name,coord,id in atoms:
    563                     names = name.split()
    564                     tNum = int(names[0].split(':')[0])
    565                     if res in names[0]:
    566                         try:
    567                             ipos = Atms.index(names[2])
    568                             if not np.all(ids):
    569                                 rNum = int(names[0].split(':')[0])
    570                             ids[ipos] = id
    571                             coords[ipos] = coord
    572                         except ValueError:
    573                             continue
    574 #                        try:
    575 #                            if tNum == rNum+1:
    576 #                                ipos = Atms.index(names[2])
    577 #                                ids[ipos] = id
    578 #                                coords[ipos] = coord
    579 #                        except ValueError:
    580 #                            try:
    581 #                                if tNum == rNum+2:
    582 #                                    ipos = pAtms.index(names[2])
    583 #                                    ids[ipos] = id
    584 #                                    coords[ipos] = coord
    585 #                            except ValueError:
    586 #                                pass
    587                     print ids
    588                     if np.all(ids):
    589                         rama = [list(ids),['1','1','1','1'],cofname,esd]
    590                         print rama
    591                         if rama not in ramaRestData['Ramas']:
    592                             ramaRestData['Ramas'].append(rama)
    593                         ids = np.array([0,0,0,0,0])
    594                         coords = [[],[],[],[],[]]
     617                chains = Chains.keys()
     618                chains.sort()
     619                for chain in chains:
     620                    residues = Chains[chain].keys()
     621                    residues.sort()
     622                    if not (any(mAtms) or any(pAtms)):
     623                        for residue in residues:
     624                            for res,name,id in Chains[chain][residue]:
     625                                if Res == res:
     626                                    try:
     627                                        ipos = Atms.index(name)
     628                                        ids[ipos] = id
     629                                    except ValueError:
     630                                        continue
     631                            if np.all(ids):
     632                                rama = [list(ids),['1','1','1','1','1'],Name,Esd]
     633                                if rama not in ramaRestData['Ramas']:
     634                                    ramaRestData['Ramas'].append(rama)
     635                                ids = np.array([0,0,0,0,0])
     636                    else:
     637                        for residue in residues[1:-1]:
     638                            for res,name,id in Chains[chain][residue-1]:
     639                                try:
     640                                    ipos = mAtms.index(name)
     641                                    ids[ipos] = id
     642                                except ValueError:
     643                                    continue
     644                            for res,name,id in Chains[chain][residue+1]:
     645                                try:
     646                                    ipos = pAtms.index(name)
     647                                    ids[ipos] = id
     648                                except ValueError:
     649                                    continue
     650                            for res,name,id in Chains[chain][residue]:
     651                                if Res == res:
     652                                    try:
     653                                        ipos = Atms.index(name)
     654                                        ids[ipos] = id
     655                                    except ValueError:
     656                                        continue
     657                            if np.all(ids):
     658                                rama = [list(ids),['1','1','1','1','1'],Name,Esd]
     659                                if rama not in ramaRestData['Ramas']:
     660                                    ramaRestData['Ramas'].append(rama)
     661                                ids = np.array([0,0,0,0,0])
    595662            macStr = macro.readline()
    596663        macro.close()
     
    644711                Obj.ClearSelection()
    645712            else:
    646                 for row in range(Bonds.GetNumberRows()):
     713                for row in range(Obj.GetNumberRows()):
    647714                    Obj.SelectRow(row,True)
    648715        elif c < 0:                   #only row clicks
     
    10831150        mainSizer.Add((5,5),0)
    10841151        mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
    1085         mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
    10861152       
    10871153        coeffDict = torsionRestData['Coeff']
    1088         if len(coeffDict):
     1154        torsionList = torsionRestData['Torsions']
     1155        mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
     1156        if len(torsionList):
     1157            table = []
     1158            rowLabels = []
     1159            Types = 2*[wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
     1160            if 'macro' in General['Type']:
     1161                colLabels = ['(res) A  B  C  D','coef name','torsion','obs E','restr','esd']
     1162                for i,[indx,ops,cofName,esd] in enumerate(torsionList):
     1163                    atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
     1164                    name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
     1165                    for atom in atoms:
     1166                        name += '  '+atom[3]
     1167                    XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
     1168                    tor = G2mth.getRestTorsion(XYZ,Amat)
     1169                    restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
     1170                    table.append([name,cofName,tor,calc,restr,esd])
     1171                    rowLabels.append(str(i))
     1172            torsionTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
     1173            Torsions = G2gd.GSGrid(TorsionRestr)
     1174            Torsions.SetTable(torsionTable, True)
     1175            Torsions.AutoSizeColumns(False)
     1176            for r in range(len(torsionList)):
     1177                for c in range(2):
     1178                    Torsions.SetReadOnly(r,c,True)
     1179                    Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
     1180            Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
     1181            G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
     1182            G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
     1183            mainSizer.Add(Torsions,0,)
     1184           
     1185            mainSizer.Add((5,5))
     1186            mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
    10891187            table = []
    10901188            rowLabels = []
     
    11031201                    Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
    11041202            mainSizer.Add(Coeff,0,)
    1105         mainSizer.Add((5,5))
    1106         torsionList = torsionRestData['Torsions']
    1107         mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
    1108         if len(torsionList):
    1109             table = []
    1110             rowLabels = []
    1111             Types = 2*[wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
    1112             if 'macro' in General['Type']:
    1113                 colLabels = ['(res) A (res) B (res) C (res) D','coef name','torsion','obs E','esd']
    1114                 for i,[indx,ops,cofName,esd] in enumerate(torsionList):
    1115                     atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
    1116                     name = ''
    1117                     for atom in atoms:
    1118                         name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
    1119                     XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
    1120                     tor,calc = G2mth.getRestTorsion(XYZ,Amat,coeffDict[cofName])
    1121                     table.append([name,cofName,tor,calc,esd])
    1122                     rowLabels.append(str(i))
    1123             torsionTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
    1124             Torsions = G2gd.GSGrid(TorsionRestr)
    1125             Torsions.SetTable(torsionTable, True)
    1126             Torsions.AutoSizeColumns(False)
    1127             for r in range(len(torsionList)):
    1128                 for c in range(2):
    1129                     Torsions.SetReadOnly(r,c,True)
    1130                     Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
    1131             Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
    1132             G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
    1133             G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
    1134             mainSizer.Add(Torsions,0,)
    11351203        else:
    11361204            mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
     
    11761244        mainSizer.Add((5,5),0)
    11771245        mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
     1246
     1247        ramaList = ramaRestData['Ramas']
     1248        coeffDict = ramaRestData['Coeff']
     1249        if len(ramaList):
     1250            mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
     1251            table = []
     1252            rowLabels = []
     1253            Types = 2*[wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
     1254            if 'macro' in General['Type']:
     1255                colLabels = ['(res) A  B  C  D  E','coef name','phi','psi','obs E','restr','esd']
     1256                for i,[indx,ops,cofName,esd] in enumerate(ramaList):
     1257                    atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
     1258                    name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
     1259                    for atom in atoms:
     1260                        name += '  '+atom[3]
     1261                    XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
     1262                    phi,psi = G2mth.getRestRama(XYZ,Amat)
     1263                    restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
     1264                    table.append([name,cofName,phi,psi,calc,restr,esd])
     1265                    rowLabels.append(str(i))
     1266            ramaTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
     1267            Ramas = G2gd.GSGrid(RamaRestr)
     1268            Ramas.SetTable(ramaTable, True)
     1269            Ramas.AutoSizeColumns(False)
     1270            for r in range(len(ramaList)):
     1271                for c in range(2):
     1272                    Ramas.SetReadOnly(r,c,True)
     1273                    Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
     1274            Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
     1275            G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
     1276            G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
     1277            mainSizer.Add(Ramas,0,)
     1278        else:
     1279            mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
     1280        mainSizer.Add((5,5))
    11781281        mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
    1179 
    1180         coeffDict = ramaRestData['Coeff']
    11811282        if len(coeffDict):
    11821283            table = []
     
    11971298                    Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
    11981299            mainSizer.Add(Coeff,0,)
    1199         mainSizer.Add((5,5))
    1200         ramaList = ramaRestData['Ramas']
    1201         if len(ramaList):
    1202             table = []
    1203             rowLabels = []
    1204             Types = 2*[wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
    1205             if 'macro' in General['Type']:
    1206                 colLabels = ['(res) A (res) B (res) C (res) D (res) E','coef name','phi','psi','obs E','esd']
    1207                 for i,[indx,ops,cofName,esd] in enumerate(ramaList):
    1208                     atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
    1209                     name = ''
    1210                     for atom in atoms:
    1211                         name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
    1212                     XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
    1213                     phi,psi,calc = G2mth.getRestRama(XYZ,Amat,coeffDict[cofName])
    1214                     table.append([name,cofName,phi,psi,calc,esd])
    1215                     rowLabels.append(str(i))
    1216             ramaTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
    1217             Ramas = G2gd.GSGrid(RamaRestr)
    1218             Ramas.SetTable(ramaTable, True)
    1219             Ramas.AutoSizeColumns(False)
    1220             for r in range(len(ramaList)):
    1221                 for c in range(2):
    1222                     Ramas.SetReadOnly(r,c,True)
    1223                     Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
    1224             Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
    1225             G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
    1226             G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
    1227             mainSizer.Add(Ramas,0,)
    1228         else:
    1229             mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
    12301300
    12311301        RamaRestr.SetSizer(mainSizer)
     
    12691339            G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
    12701340            G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
     1341            G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
    12711342            torsionRestData = restrData['Torsion']
    12721343            UpdateTorsionRestr(torsionRestData)
     
    12751346            G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
    12761347            G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
     1348            G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
    12771349            ramaRestData = restrData['Rama']
    12781350            UpdateRamaRestr(ramaRestData)
    1279             G2plt.PlotRama(G2frame,phaseName)
     1351            G2plt.PlotRama(G2frame,phaseName,rama,ramaName)
    12801352        event.Skip()
    12811353
     
    13001372        G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True)
    13011373        G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD)
     1374        G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT)
    13021375    G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
    13031376   
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