| 1 | #!/usr/bin/env python |
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| 2 | # -*- coding: utf-8 -*- |
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| 3 | #GSASII |
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| 4 | ########### SVN repository information ################### |
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| 5 | # $Date: 2013-08-13 19:25:42 +0000 (Tue, 13 Aug 2013) $ |
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| 6 | # $Author: vondreele $ |
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| 7 | # $Revision: 1030 $ |
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| 8 | # $URL: trunk/GSASII.py $ |
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| 9 | # $Id: GSASII.py 1030 2013-08-13 19:25:42Z vondreele $ |
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| 10 | ########### SVN repository information ################### |
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| 11 | ''' |
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| 12 | *GSAS-II Main Module* |
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| 13 | ===================== |
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| 14 | |
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| 15 | Main routines for the GSAS-II program |
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| 16 | ''' |
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| 17 | |
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| 18 | import os |
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| 19 | import sys |
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| 20 | import math |
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| 21 | import copy |
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| 22 | import random as ran |
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| 23 | import time |
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| 24 | import copy |
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| 25 | import glob |
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| 26 | import imp |
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| 27 | import inspect |
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| 28 | import numpy as np |
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| 29 | import scipy as sp |
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| 30 | import wx |
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| 31 | import matplotlib as mpl |
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| 32 | import wx.lib.inspection as wxeye |
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| 33 | try: |
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| 34 | import OpenGL as ogl |
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| 35 | except ImportError: |
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| 36 | print('*******************************************************') |
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| 37 | print('PyOpenGL is missing from your python installation') |
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| 38 | print(' - we will try to install it') |
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| 39 | print('*******************************************************') |
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| 40 | def install_with_easyinstall(package): |
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| 41 | try: |
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| 42 | print "trying a system-wide PyOpenGl install" |
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| 43 | easy_install.main(['-f',os.path.split(__file__)[0],package]) |
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| 44 | return |
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| 45 | except: |
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| 46 | pass |
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| 47 | try: |
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| 48 | print "trying a user level PyOpenGl install" |
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| 49 | easy_install.main(['-f',os.path.split(__file__)[0],'--user',package]) |
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| 50 | return |
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| 51 | except: |
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| 52 | print "Install of '+package+' failed. Please report this information:" |
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| 53 | import traceback |
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| 54 | print traceback.format_exc() |
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| 55 | sys.exit() |
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| 56 | from setuptools.command import easy_install |
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| 57 | install_with_easyinstall('PyOpenGl') |
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| 58 | print('*******************************************************') |
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| 59 | print('OpenGL has been installed. Please restart GSAS-II') |
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| 60 | print('*******************************************************') |
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| 61 | sys.exit() |
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| 62 | |
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| 63 | # load the GSAS routines |
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| 64 | import GSASIIpath |
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| 65 | GSASIIpath.SetVersionNumber("$Revision: 1030 $") |
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| 66 | import GSASIIIO as G2IO |
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| 67 | import GSASIIgrid as G2gd |
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| 68 | import GSASIIplot as G2plt |
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| 69 | import GSASIIpwd as G2pwd |
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| 70 | import GSASIIpwdGUI as G2pdG |
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| 71 | import GSASIIspc as G2spc |
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| 72 | import GSASIIstrMain as G2stMn |
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| 73 | import GSASIIstrIO as G2stIO |
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| 74 | import GSASIImapvars as G2mv |
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| 75 | import GSASIIsolve as G2sol |
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| 76 | |
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| 77 | #wx inspector - use as needed |
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| 78 | wxInspector = False |
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| 79 | |
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| 80 | # print versions |
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| 81 | print "Python module versions loaded:" |
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| 82 | print "python: ",sys.version[:5] |
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| 83 | print "wxpython: ",wx.__version__ |
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| 84 | print "matplotlib: ",mpl.__version__ |
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| 85 | print "numpy: ",np.__version__ |
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| 86 | print "scipy: ",sp.__version__ |
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| 87 | print "OpenGL: ",ogl.__version__ |
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| 88 | try: |
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| 89 | import mkl |
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| 90 | print "Max threads ",mkl.get_max_threads() |
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| 91 | except: |
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| 92 | pass |
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| 93 | # print "MKL module not present" |
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| 94 | __version__ = '0.2.0' |
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| 95 | G2gd.__version__ = __version__ |
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| 96 | print "This is GSAS-II version: ",__version__,' revision '+str(GSASIIpath.GetVersionNumber()) |
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| 97 | |
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| 98 | # useful degree trig functions |
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| 99 | sind = lambda x: math.sin(x*math.pi/180.) |
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| 100 | cosd = lambda x: math.cos(x*math.pi/180.) |
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| 101 | tand = lambda x: math.tan(x*math.pi/180.) |
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| 102 | asind = lambda x: 180.*math.asin(x)/math.pi |
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| 103 | acosd = lambda x: 180.*math.acos(x)/math.pi |
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| 104 | atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi |
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| 105 | |
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| 106 | def create(parent): |
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| 107 | return GSASII(parent) |
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| 108 | |
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| 109 | class GSASII(wx.Frame): |
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| 110 | '''Define the main GSAS-II frame and its associated menu items |
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| 111 | ''' |
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| 112 | def _Add_FileMenuItems(self, parent): |
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| 113 | item = parent.Append( |
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| 114 | help='Open a gsasii project file (*.gpx)', id=wx.ID_ANY, |
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| 115 | kind=wx.ITEM_NORMAL,text='&Open project...') |
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| 116 | self.Bind(wx.EVT_MENU, self.OnFileOpen, id=item.GetId()) |
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| 117 | item = parent.Append( |
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| 118 | help='Save project to old file', id=wx.ID_ANY, |
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| 119 | kind=wx.ITEM_NORMAL,text='&Save project') |
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| 120 | self.Bind(wx.EVT_MENU, self.OnFileSave, id=item.GetId()) |
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| 121 | item = parent.Append( |
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| 122 | help='Save project to new file', id=wx.ID_ANY, |
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| 123 | kind=wx.ITEM_NORMAL,text='Save As...') |
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| 124 | self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=item.GetId()) |
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| 125 | item = parent.Append( |
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| 126 | help='Close project, saving is optional', id=wx.ID_ANY, |
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| 127 | kind=wx.ITEM_NORMAL,text='&Close project') |
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| 128 | self.Bind(wx.EVT_MENU, self.OnFileClose, id=item.GetId()) |
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| 129 | item = parent.Append( |
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| 130 | help='Exit from gsasii', id=wx.ID_ANY, |
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| 131 | kind=wx.ITEM_NORMAL,text='&Exit') |
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| 132 | self.Bind(wx.EVT_MENU, self.OnFileExit, id=item.GetId()) |
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| 133 | |
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| 134 | def _Add_DataMenuItems(self,parent): |
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| 135 | item = parent.Append( |
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| 136 | help='',id=wx.ID_ANY, |
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| 137 | kind=wx.ITEM_NORMAL, |
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| 138 | text='Read image data...') |
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| 139 | self.Bind(wx.EVT_MENU, self.OnImageRead, id=item.GetId()) |
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| 140 | item = parent.Append( |
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| 141 | help='',id=wx.ID_ANY, |
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| 142 | kind=wx.ITEM_NORMAL, |
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| 143 | text='Read Powder Pattern Peaks...') |
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| 144 | self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=item.GetId()) |
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| 145 | item = parent.Append( |
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| 146 | help='',id=wx.ID_ANY, |
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| 147 | kind=wx.ITEM_NORMAL, |
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| 148 | text='Sum powder data') |
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| 149 | self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=item.GetId()) |
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| 150 | item = parent.Append( |
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| 151 | help='',id=wx.ID_ANY, |
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| 152 | kind=wx.ITEM_NORMAL, |
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| 153 | text='Sum image data') |
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| 154 | self.Bind(wx.EVT_MENU, self.OnImageSum, id=item.GetId()) |
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| 155 | item = parent.Append( |
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| 156 | help='',id=wx.ID_ANY, |
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| 157 | kind=wx.ITEM_NORMAL, |
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| 158 | text='Add phase') |
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| 159 | self.Bind(wx.EVT_MENU, self.OnAddPhase, id=item.GetId()) |
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| 160 | item = parent.Append( |
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| 161 | help='',id=wx.ID_ANY, |
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| 162 | kind=wx.ITEM_NORMAL, |
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| 163 | text='Delete phase') |
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| 164 | self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=item.GetId()) |
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| 165 | item = parent.Append( |
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| 166 | help='',id=wx.ID_ANY, |
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| 167 | kind=wx.ITEM_NORMAL, |
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| 168 | text='Rename data') |
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| 169 | self.Bind(wx.EVT_MENU, self.OnRenameData, id=item.GetId()) |
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| 170 | item = parent.Append( |
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| 171 | help='',id=wx.ID_ANY, |
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| 172 | kind=wx.ITEM_NORMAL, |
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| 173 | text='Delete data') |
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| 174 | self.Bind(wx.EVT_MENU, self.OnDataDelete, id=item.GetId()) |
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| 175 | |
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| 176 | def _Add_CalculateMenuItems(self,parent): |
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| 177 | item = parent.Append(help='Make new PDFs from selected powder patterns', |
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| 178 | id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='Make new PDFs') |
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| 179 | self.MakePDF.append(item) |
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| 180 | # item.Enable(False) |
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| 181 | self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=item.GetId()) |
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| 182 | |
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| 183 | item = parent.Append(help='View least squares parameters', |
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| 184 | id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text='&View LS parms') |
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| 185 | self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=item.GetId()) |
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| 186 | |
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| 187 | item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL, |
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| 188 | text='&Refine') |
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| 189 | self.Refine.append(item) |
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| 190 | item.Enable(False) |
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| 191 | self.Bind(wx.EVT_MENU, self.OnRefine, id=item.GetId()) |
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| 192 | |
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| 193 | item = parent.Append(help='', id=wx.ID_ANY, kind=wx.ITEM_NORMAL, |
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| 194 | text='Sequental refine') |
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| 195 | self.SeqRefine.append(item) |
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| 196 | item.Enable(False) |
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| 197 | self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=item.GetId()) |
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| 198 | |
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| 199 | def _init_Imports(self): |
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| 200 | '''import all the G2phase*.py & G2sfact*.py & G2pwd*.py files that |
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| 201 | are found in the path |
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| 202 | ''' |
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| 203 | |
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| 204 | self.ImportPhaseReaderlist = [] |
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| 205 | self._init_Import_routines('phase',self.ImportPhaseReaderlist,'Phase') |
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| 206 | self.ImportSfactReaderlist = [] |
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| 207 | self._init_Import_routines('sfact',self.ImportSfactReaderlist,'Struct_Factor') |
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| 208 | self.ImportPowderReaderlist = [] |
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| 209 | self._init_Import_routines('pwd',self.ImportPowderReaderlist,'Powder_Data') |
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| 210 | self.ImportMenuId = {} |
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| 211 | |
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| 212 | def _init_Import_routines(self,prefix,readerlist,errprefix): |
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| 213 | '''import all the import readers matching the prefix |
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| 214 | ''' |
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| 215 | #path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file |
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| 216 | #pathlist = sys.path[:] |
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| 217 | #if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2) |
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| 218 | #path2GSAS2 = os.path.join( |
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| 219 | # os.path.dirname(os.path.realpath(__file__)), # location of this file |
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| 220 | # 'imports') |
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| 221 | pathlist = sys.path[:] |
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| 222 | #if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2) |
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| 223 | |
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| 224 | filelist = [] |
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| 225 | for path in pathlist: |
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| 226 | for filename in glob.iglob(os.path.join( |
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| 227 | path, |
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| 228 | "G2"+prefix+"*.py")): |
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| 229 | filelist.append(filename) |
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| 230 | #print 'debug: found',filename |
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| 231 | filelist = sorted(list(set(filelist))) # remove duplicates |
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| 232 | for filename in filelist: |
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| 233 | path,rootname = os.path.split(filename) |
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| 234 | pkg = os.path.splitext(rootname)[0] |
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| 235 | try: |
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| 236 | fp = None |
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| 237 | fp, fppath,desc = imp.find_module(pkg,[path,]) |
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| 238 | pkg = imp.load_module(pkg,fp,fppath,desc) |
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| 239 | for clss in inspect.getmembers(pkg): # find classes defined in package |
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| 240 | if clss[0].startswith('_'): continue |
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| 241 | if inspect.isclass(clss[1]): |
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| 242 | # check if we have the required methods |
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| 243 | for m in 'Reader','ExtensionValidator','ContentsValidator': |
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| 244 | if not hasattr(clss[1],m): break |
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| 245 | if not callable(getattr(clss[1],m)): break |
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| 246 | else: |
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| 247 | reader = clss[1]() # create an import instance |
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| 248 | readerlist.append(reader) |
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| 249 | except AttributeError: |
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| 250 | print 'Import_'+errprefix+': Attribute Error'+str(filename) |
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| 251 | pass |
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| 252 | except ImportError: |
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| 253 | print 'Import_'+errprefix+': Error importing file'+str(filename) |
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| 254 | pass |
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| 255 | if fp: fp.close() |
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| 256 | |
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| 257 | def OnImportGeneric(self,reader,readerlist,label,multiple=False): |
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| 258 | '''Used to import Phases, powder dataset or single |
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| 259 | crystal datasets (structure factor tables) using reader objects |
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| 260 | subclassed from GSASIIIO.ImportPhase, GSASIIIO.ImportStructFactor |
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| 261 | or GSASIIIO.ImportPowderData. If a reader is specified, only |
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| 262 | that will be attempted, but if no reader is specified, every one |
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| 263 | that is potentially compatible (by file extension) will |
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| 264 | be tried on the selected file(s). |
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| 265 | |
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| 266 | :param readerobject reader: This will be a reference to |
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| 267 | a particular object to be used to read a file or None, |
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| 268 | if every appropriate reader should be used. |
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| 269 | |
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| 270 | :param list readerlist: a list of reader objects appropriate for |
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| 271 | the current read attempt. At present, this will be either |
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| 272 | self.ImportPhaseReaderlist, self.ImportSfactReaderlist or |
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| 273 | self.ImportPowderReaderlist (defined in _init_Imports from |
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| 274 | the files found in the path), but in theory this list could |
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| 275 | be tailored. Used only when reader is None. |
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| 276 | |
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| 277 | :param str label: string to place on the open file dialog: |
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| 278 | Open `label` input file |
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| 279 | |
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| 280 | :param bool multiple: True if multiple files can be selected |
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| 281 | in the file dialog. False is default. At present True is used |
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| 282 | only for reading of powder data. |
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| 283 | |
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| 284 | :returns: a list of reader objects (rd_list) that were able |
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| 285 | to read the specified file(s). This list may be empty. |
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| 286 | ''' |
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| 287 | self.lastimport = '' |
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| 288 | self.zipfile = None |
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| 289 | if reader is None: |
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| 290 | multiple = False |
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| 291 | #print "use all formats" |
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| 292 | choices = "any file (*.*)|*.*" |
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| 293 | choices += "|zip archive (.zip)|*.zip" |
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| 294 | extdict = {} |
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| 295 | # compile a list of allowed extensions |
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| 296 | for rd in readerlist: |
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| 297 | fmt = rd.formatName |
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| 298 | for extn in rd.extensionlist: |
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| 299 | if not extdict.get(extn): extdict[extn] = [] |
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| 300 | extdict[extn] += [fmt,] |
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| 301 | for extn in sorted(extdict.keys(),cmp=lambda x,y: cmp(x.lower(), y.lower())): |
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| 302 | fmt = '' |
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| 303 | for f in extdict[extn]: |
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| 304 | if fmt != "": fmt += ', ' |
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| 305 | fmt += f |
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| 306 | choices += "|" + fmt + " file (*" + extn + ")|*" + extn |
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| 307 | else: |
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| 308 | readerlist = [reader,] |
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| 309 | # compile a list of allowed extensions |
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| 310 | choices = reader.formatName + " file (" |
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| 311 | w = "" |
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| 312 | for extn in reader.extensionlist: |
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| 313 | if w != "": w += ";" |
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| 314 | w += "*" + extn |
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| 315 | choices += w + ")|" + w |
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| 316 | choices += "|zip archive (.zip)|*.zip" |
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| 317 | if not reader.strictExtension: |
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| 318 | choices += "|any file (*.*)|*.*" |
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| 319 | # get the file(s) |
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| 320 | if multiple: |
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| 321 | mode = style=wx.OPEN | wx.CHANGE_DIR | wx.MULTIPLE |
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| 322 | else: |
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| 323 | mode = style=wx.OPEN | wx.CHANGE_DIR |
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| 324 | dlg = wx.FileDialog(self, message="Choose "+label+" input file", |
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| 325 | defaultFile="",wildcard=choices, style=mode) |
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| 326 | try: |
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| 327 | if dlg.ShowModal() == wx.ID_OK: |
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| 328 | if multiple: |
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| 329 | filelist = dlg.GetPaths() |
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| 330 | if len(filelist) == 0: return [] |
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| 331 | else: |
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| 332 | filename = dlg.GetPath() |
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| 333 | filelist = [filename,] |
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| 334 | os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory! |
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| 335 | else: # cancel was pressed |
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| 336 | return [] |
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| 337 | finally: |
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| 338 | dlg.Destroy() |
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| 339 | rd_list = [] |
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| 340 | filelist1 = [] |
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| 341 | for filename in filelist: |
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| 342 | # is this a zip file? |
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| 343 | if os.path.splitext(filename)[1].lower() == '.zip': |
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| 344 | extractedfiles = G2IO.ExtractFileFromZip( |
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| 345 | filename,parent=self, |
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| 346 | multipleselect=True) |
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| 347 | if extractedfiles is None: continue # error or Cancel |
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| 348 | if extractedfiles != filename: |
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| 349 | self.zipfile = filename # save zip name |
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| 350 | filelist1 += extractedfiles |
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| 351 | continue |
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| 352 | filelist1.append(filename) |
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| 353 | filelist = filelist1 |
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| 354 | for filename in filelist: |
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| 355 | # is this a zip file? |
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| 356 | if os.path.splitext(filename)[1].lower() == '.zip': |
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| 357 | extractedfile = G2IO.ExtractFileFromZip(filename,parent=self) |
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| 358 | if extractedfile is None: continue # error or Cancel |
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| 359 | if extractedfile != filename: |
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| 360 | filename,self.zipfile = extractedfile,filename # now use the file that was created |
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| 361 | # set what formats are compatible with this file |
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| 362 | primaryReaders = [] |
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| 363 | secondaryReaders = [] |
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| 364 | for r in readerlist: |
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| 365 | flag = r.ExtensionValidator(filename) |
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| 366 | if flag is None: |
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| 367 | secondaryReaders.append(r) |
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| 368 | elif flag: |
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| 369 | primaryReaders.append(r) |
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| 370 | if len(secondaryReaders) + len(primaryReaders) == 0: |
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| 371 | self.ErrorDialog('No Format','No matching format for file '+filename) |
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| 372 | return [] |
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| 373 | |
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| 374 | fp = None |
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| 375 | msg = '' |
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| 376 | try: |
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| 377 | fp = open(filename,'Ur') |
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| 378 | if len(filelist) == 1: |
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| 379 | # confirm we have the right file |
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| 380 | rdmsg = 'File '+str(filename)+' begins:\n\n' |
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| 381 | for i in range(3): |
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| 382 | rdmsg += fp.readline() |
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| 383 | rdmsg += '\n\nDo you want to read this file?' |
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| 384 | if not all([ord(c) < 128 and ord(c) != 0 for c in rdmsg]): # show only if ASCII |
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| 385 | rdmsg = 'File '+str( |
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| 386 | filename)+' is a binary file. Do you want to read this file?' |
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| 387 | result = wx.ID_NO |
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| 388 | # it would be better to use something that |
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| 389 | # would resize better, but this will do for now |
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| 390 | dlg = wx.MessageDialog( |
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| 391 | self, rdmsg, |
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| 392 | 'Is this the file you want?', |
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| 393 | wx.YES_NO | wx.ICON_QUESTION, |
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| 394 | ) |
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| 395 | dlg.SetSize((700,300)) # does not resize on Mac |
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| 396 | try: |
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| 397 | result = dlg.ShowModal() |
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| 398 | finally: |
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| 399 | dlg.Destroy() |
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| 400 | if result == wx.ID_NO: return [] |
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| 401 | |
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| 402 | self.lastimport = filename |
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| 403 | # try the file first with Readers that specify the |
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| 404 | # files extension and later with ones that allow it |
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| 405 | flag = False |
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| 406 | for rd in primaryReaders+secondaryReaders: |
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| 407 | try: |
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| 408 | fp.seek(0) # rewind |
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| 409 | if not rd.ContentsValidator(fp): continue # rejected on cursory check |
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| 410 | repeat = True |
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| 411 | rdbuffer = {} # create temporary storage for file reader |
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| 412 | block = 0 |
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| 413 | while repeat: |
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| 414 | block += 1 |
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| 415 | repeat = False |
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| 416 | fp.seek(0) # rewind |
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| 417 | rd.objname = os.path.basename(filename) |
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| 418 | flag = rd.Reader(filename,fp,self, |
|---|
| 419 | buffer=rdbuffer, |
|---|
| 420 | blocknum=block) |
|---|
| 421 | if flag: |
|---|
| 422 | rd_list.append(copy.deepcopy(rd)) # success |
|---|
| 423 | if rd.repeat: repeat = True |
|---|
| 424 | except: |
|---|
| 425 | import traceback |
|---|
| 426 | print traceback.format_exc() |
|---|
| 427 | msg += '\nError reading file '+filename+' with format '+ rd.formatName |
|---|
| 428 | #self.ErrorDialog('Read Error', |
|---|
| 429 | # 'Error reading file '+filename |
|---|
| 430 | # +' with format '+ rd.formatName) |
|---|
| 431 | continue |
|---|
| 432 | if flag: |
|---|
| 433 | if rd.warnings: |
|---|
| 434 | self.ErrorDialog('Read Warning','The '+ rd.formatName+ |
|---|
| 435 | ' reader reported a warning message:\n\n'+ |
|---|
| 436 | rd.warnings) |
|---|
| 437 | break # success reading |
|---|
| 438 | else: |
|---|
| 439 | if reader: |
|---|
| 440 | self.ErrorDialog('Read Error','The '+ rd.formatName+ |
|---|
| 441 | ' reader was not able to read file '+filename+msg) |
|---|
| 442 | else: |
|---|
| 443 | self.ErrorDialog('Read Error','No reader is able to read file '+filename+msg) |
|---|
| 444 | except: |
|---|
| 445 | import traceback |
|---|
| 446 | print traceback.format_exc() |
|---|
| 447 | self.ErrorDialog('Open Error','Error on open of file '+filename) |
|---|
| 448 | if fp: fp.close() |
|---|
| 449 | return rd_list |
|---|
| 450 | |
|---|
| 451 | def _Add_ImportMenu_Phase(self,parent): |
|---|
| 452 | '''configure the Import Phase menus accord to the readers found in _init_Imports |
|---|
| 453 | ''' |
|---|
| 454 | submenu = wx.Menu() |
|---|
| 455 | item = parent.AppendMenu(wx.ID_ANY, 'Phase', |
|---|
| 456 | submenu, help='Import phase data') |
|---|
| 457 | for reader in self.ImportPhaseReaderlist: |
|---|
| 458 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
|---|
| 459 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
|---|
| 460 | self.ImportMenuId[item.GetId()] = reader |
|---|
| 461 | self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId()) |
|---|
| 462 | item = submenu.Append(wx.ID_ANY, |
|---|
| 463 | help='Import phase data, use file to try to determine format', |
|---|
| 464 | kind=wx.ITEM_NORMAL, |
|---|
| 465 | text='guess format from file') |
|---|
| 466 | self.Bind(wx.EVT_MENU, self.OnImportPhase, id=item.GetId()) |
|---|
| 467 | |
|---|
| 468 | def OnImportPhase(self,event): |
|---|
| 469 | '''Called in response to an Import/Phase/... menu item |
|---|
| 470 | to read phase information. |
|---|
| 471 | dict self.ImportMenuId is used to look up the specific |
|---|
| 472 | reader item associated with the menu item, which will be |
|---|
| 473 | None for the last menu item, which is the "guess" option |
|---|
| 474 | where all appropriate formats will be tried. |
|---|
| 475 | ''' |
|---|
| 476 | # look up which format was requested |
|---|
| 477 | reqrdr = self.ImportMenuId.get(event.GetId()) |
|---|
| 478 | rdlist = self.OnImportGeneric(reqrdr, |
|---|
| 479 | self.ImportPhaseReaderlist, |
|---|
| 480 | 'phase') |
|---|
| 481 | if len(rdlist) == 0: return |
|---|
| 482 | # for now rdlist is only expected to have one element |
|---|
| 483 | # but this will allow multiple phases to be imported |
|---|
| 484 | self.CheckNotebook() |
|---|
| 485 | for rd in rdlist: |
|---|
| 486 | dlg = wx.TextEntryDialog( # allow editing of phase name |
|---|
| 487 | self, 'Enter the name for the new phase', |
|---|
| 488 | 'Edit phase name', rd.Phase['General']['Name'], |
|---|
| 489 | style=wx.OK) |
|---|
| 490 | dlg.CenterOnParent() |
|---|
| 491 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 492 | rd.Phase['General']['Name'] = dlg.GetValue() |
|---|
| 493 | dlg.Destroy() |
|---|
| 494 | PhaseName = rd.Phase['General']['Name'] |
|---|
| 495 | print 'Read phase '+str(PhaseName)+' from file '+str(self.lastimport) |
|---|
| 496 | if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 497 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
|---|
| 498 | else: |
|---|
| 499 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 500 | psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
|---|
| 501 | self.PatternTree.SetItemPyData(psub,rd.Phase) |
|---|
| 502 | self.PatternTree.Expand(self.root) # make sure phases are seen |
|---|
| 503 | self.PatternTree.Expand(sub) |
|---|
| 504 | self.PatternTree.Expand(psub) |
|---|
| 505 | return # success |
|---|
| 506 | |
|---|
| 507 | def _Add_ImportMenu_Sfact(self,parent): |
|---|
| 508 | '''configure the Import Structure Factor menus accord to the readers found in _init_Imports |
|---|
| 509 | ''' |
|---|
| 510 | submenu = wx.Menu() |
|---|
| 511 | item = parent.AppendMenu(wx.ID_ANY, 'Structure Factor', |
|---|
| 512 | submenu, help='Import Structure Factor data') |
|---|
| 513 | for reader in self.ImportSfactReaderlist: |
|---|
| 514 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
|---|
| 515 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
|---|
| 516 | self.ImportMenuId[item.GetId()] = reader |
|---|
| 517 | self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId()) |
|---|
| 518 | item = submenu.Append(wx.ID_ANY, |
|---|
| 519 | help='Import Structure Factor, use file to try to determine format', |
|---|
| 520 | kind=wx.ITEM_NORMAL, |
|---|
| 521 | text='guess format from file') |
|---|
| 522 | self.Bind(wx.EVT_MENU, self.OnImportSfact, id=item.GetId()) |
|---|
| 523 | |
|---|
| 524 | def OnImportSfact(self,event): |
|---|
| 525 | '''Called in response to an Import/Structure Factor/... menu item |
|---|
| 526 | to read single crystal datasets. |
|---|
| 527 | dict self.ImportMenuId is used to look up the specific |
|---|
| 528 | reader item associated with the menu item, which will be |
|---|
| 529 | None for the last menu item, which is the "guess" option |
|---|
| 530 | where all appropriate formats will be tried. |
|---|
| 531 | ''' |
|---|
| 532 | # look up which format was requested |
|---|
| 533 | reqrdr = self.ImportMenuId.get(event.GetId()) |
|---|
| 534 | rdlist = self.OnImportGeneric(reqrdr,self.ImportSfactReaderlist, |
|---|
| 535 | 'Structure Factor') |
|---|
| 536 | if len(rdlist) == 0: return |
|---|
| 537 | self.CheckNotebook() |
|---|
| 538 | for rd in rdlist: |
|---|
| 539 | HistName = rd.objname |
|---|
| 540 | if len(rdlist) <= 2: |
|---|
| 541 | dlg = wx.TextEntryDialog( # allow editing of Structure Factor name |
|---|
| 542 | self, 'Enter the name for the new Structure Factor', |
|---|
| 543 | 'Edit Structure Factor name', HistName, |
|---|
| 544 | style=wx.OK) |
|---|
| 545 | dlg.CenterOnParent() |
|---|
| 546 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 547 | HistName = dlg.GetValue() |
|---|
| 548 | dlg.Destroy() |
|---|
| 549 | print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport) |
|---|
| 550 | Id = self.PatternTree.AppendItem(parent=self.root, |
|---|
| 551 | text='HKLF '+HistName) |
|---|
| 552 | self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.RefList]) |
|---|
| 553 | Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters') |
|---|
| 554 | self.PatternTree.SetItemPyData(Sub,rd.Parameters) |
|---|
| 555 | self.PatternTree.SetItemPyData( |
|---|
| 556 | self.PatternTree.AppendItem(Id,text='HKL Plot Controls'), |
|---|
| 557 | rd.Controls) |
|---|
| 558 | self.PatternTree.SetItemPyData( |
|---|
| 559 | self.PatternTree.AppendItem(Id,text='Reflection List'),[]) #dummy entry for GUI use |
|---|
| 560 | self.PatternTree.SelectItem(Id) |
|---|
| 561 | self.PatternTree.Expand(Id) |
|---|
| 562 | self.Sngl = Id |
|---|
| 563 | return # success |
|---|
| 564 | |
|---|
| 565 | def _Add_ImportMenu_powder(self,parent): |
|---|
| 566 | '''configure the Powder Data menus accord to the readers found in _init_Imports |
|---|
| 567 | ''' |
|---|
| 568 | submenu = wx.Menu() |
|---|
| 569 | item = parent.AppendMenu(wx.ID_ANY, 'Powder Data', |
|---|
| 570 | submenu, help='Import Powder data') |
|---|
| 571 | for reader in self.ImportPowderReaderlist: |
|---|
| 572 | item = submenu.Append(wx.ID_ANY,help=reader.longFormatName, |
|---|
| 573 | kind=wx.ITEM_NORMAL,text='from '+reader.formatName+' file') |
|---|
| 574 | self.ImportMenuId[item.GetId()] = reader |
|---|
| 575 | self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId()) |
|---|
| 576 | item = submenu.Append(wx.ID_ANY, |
|---|
| 577 | help='Import powder data, use file to try to determine format', |
|---|
| 578 | kind=wx.ITEM_NORMAL,text='guess format from file') |
|---|
| 579 | self.Bind(wx.EVT_MENU, self.OnImportPowder, id=item.GetId()) |
|---|
| 580 | |
|---|
| 581 | def ReadPowderInstprm(self,instfile): #fix the write routine for [inst1,inst2] style |
|---|
| 582 | '''Read a GSAS-II (new) instrument parameter file |
|---|
| 583 | |
|---|
| 584 | :param str instfile: name of instrument parameter file |
|---|
| 585 | |
|---|
| 586 | ''' |
|---|
| 587 | if os.path.splitext(instfile)[1].lower() != '.instprm': # invalid file |
|---|
| 588 | return None |
|---|
| 589 | if not os.path.exists(instfile): # no such file |
|---|
| 590 | return None |
|---|
| 591 | File = open(instfile,'r') |
|---|
| 592 | S = File.readline() |
|---|
| 593 | if not S.startswith('#GSAS-II'): # not a valid file |
|---|
| 594 | File.close() |
|---|
| 595 | return None |
|---|
| 596 | newItems = [] |
|---|
| 597 | newVals = [] |
|---|
| 598 | while S: |
|---|
| 599 | if S[0] == '#': |
|---|
| 600 | S = File.readline() |
|---|
| 601 | continue |
|---|
| 602 | [item,val] = S[:-1].split(':') |
|---|
| 603 | newItems.append(item) |
|---|
| 604 | try: |
|---|
| 605 | newVals.append(float(val)) |
|---|
| 606 | except ValueError: |
|---|
| 607 | newVals.append(val) |
|---|
| 608 | S = File.readline() |
|---|
| 609 | File.close() |
|---|
| 610 | # add a second MT dict here. TOF parms? (BHT) |
|---|
| 611 | return G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]),{} |
|---|
| 612 | |
|---|
| 613 | def ReadPowderIparm(self,instfile,bank,databanks,rd): |
|---|
| 614 | '''Read a GSAS (old) instrument parameter file |
|---|
| 615 | |
|---|
| 616 | :param str instfile: name of instrument parameter file |
|---|
| 617 | |
|---|
| 618 | :param int bank: the bank number read in the raw data file |
|---|
| 619 | |
|---|
| 620 | :param int databanks: the number of banks in the raw data file. |
|---|
| 621 | If the number of banks in the data and instrument parameter files |
|---|
| 622 | agree, then the sets of banks are assumed to match up and bank |
|---|
| 623 | is used to select the instrument parameter file. If not, the user |
|---|
| 624 | is asked to make a selection. |
|---|
| 625 | |
|---|
| 626 | :param obj rd: the raw data (histogram) data object. This |
|---|
| 627 | sets rd.instbank. |
|---|
| 628 | |
|---|
| 629 | ''' |
|---|
| 630 | if not os.path.exists(instfile): # no such file |
|---|
| 631 | return {} |
|---|
| 632 | fp = 0 |
|---|
| 633 | try: |
|---|
| 634 | fp = open(instfile,'Ur') |
|---|
| 635 | Iparm = {} |
|---|
| 636 | for S in fp: |
|---|
| 637 | Iparm[S[:12]] = S[12:-1] |
|---|
| 638 | except IOError: |
|---|
| 639 | print('Error reading file:'+str(instfile)) |
|---|
| 640 | if fp: |
|---|
| 641 | fp.close() |
|---|
| 642 | |
|---|
| 643 | ibanks = int(Iparm.get('INS BANK ','1').strip()) |
|---|
| 644 | hType = Iparm['INS HTYPE '].strip() |
|---|
| 645 | if ibanks == 1: # there is only one bank here, return it |
|---|
| 646 | rd.instbank = 1 |
|---|
| 647 | return Iparm |
|---|
| 648 | if 'PNT' in hType: |
|---|
| 649 | rd.instbank = bank |
|---|
| 650 | elif ibanks != databanks: |
|---|
| 651 | # number of banks in data and prm file not not agree, need a |
|---|
| 652 | # choice from a human here |
|---|
| 653 | choices = [] |
|---|
| 654 | for i in range(1,1+ibanks): |
|---|
| 655 | choices.append('Bank '+str(i)) |
|---|
| 656 | bank = rd.BlockSelector( |
|---|
| 657 | choices, self, |
|---|
| 658 | title='Select an instrument parameter bank for '+ |
|---|
| 659 | os.path.split(rd.powderentry[0])[1]+' BANK '+str(bank)+ |
|---|
| 660 | '\nOr use Cancel to select from the default parameter sets', |
|---|
| 661 | header='Block Selector') |
|---|
| 662 | if bank is None: return {} |
|---|
| 663 | # pull out requested bank # bank from the data, and change the bank to 1 |
|---|
| 664 | IparmS = {} |
|---|
| 665 | for key in Iparm: |
|---|
| 666 | if key[4:6] == " ": |
|---|
| 667 | IparmS[key] = Iparm[key] |
|---|
| 668 | elif int(key[4:6].strip()) == bank: |
|---|
| 669 | IparmS[key[:4]+' 1'+key[6:]] = Iparm[key] |
|---|
| 670 | rd.instbank = bank |
|---|
| 671 | return IparmS |
|---|
| 672 | |
|---|
| 673 | def GetPowderIparm(self,rd, prevIparm, lastIparmfile, lastdatafile): |
|---|
| 674 | '''Open and read an instrument parameter file for a data file |
|---|
| 675 | Returns the list of parameters used in the data tree |
|---|
| 676 | |
|---|
| 677 | :param obj rd: the raw data (histogram) data object. |
|---|
| 678 | |
|---|
| 679 | :param str prevIparm: not used |
|---|
| 680 | |
|---|
| 681 | :param str lastIparmfile: Name of last instrument parameter |
|---|
| 682 | file that was read, or a empty string. |
|---|
| 683 | |
|---|
| 684 | :param str lastdatafile: Name of last data file that was read. |
|---|
| 685 | |
|---|
| 686 | :returns: a list of two dicts, the first containing instrument parameters |
|---|
| 687 | and the second used for future TOF datasets (timemaps?) |
|---|
| 688 | |
|---|
| 689 | ''' |
|---|
| 690 | def SetPowderInstParms(Iparm, rd): |
|---|
| 691 | '''extracts values from instrument parameters in rd.instdict |
|---|
| 692 | or in array Iparm. |
|---|
| 693 | Create and return the contents of the instrument parameter tree entry. |
|---|
| 694 | ''' |
|---|
| 695 | DataType = Iparm['INS HTYPE '].strip()[:3] # take 1st 3 chars |
|---|
| 696 | # override inst values with values read from data file |
|---|
| 697 | if rd.instdict.get('type'): |
|---|
| 698 | DataType = rd.instdict.get('type') |
|---|
| 699 | data = [DataType,] |
|---|
| 700 | instname = Iparm.get('INS 1INAME ') |
|---|
| 701 | if instname: |
|---|
| 702 | rd.Sample['InstrName'] = instname.strip() |
|---|
| 703 | if 'C' in DataType: |
|---|
| 704 | wave1 = None |
|---|
| 705 | wave2 = 0.0 |
|---|
| 706 | if rd.instdict.get('wave'): |
|---|
| 707 | wl = rd.instdict.get('wave') |
|---|
| 708 | wave1 = wl[0] |
|---|
| 709 | if len(wl) > 1: wave2 = wl[1] |
|---|
| 710 | s = Iparm['INS 1 ICONS'] |
|---|
| 711 | if not wave1: |
|---|
| 712 | wave1 = G2IO.sfloat(s[:10]) |
|---|
| 713 | wave2 = G2IO.sfloat(s[10:20]) |
|---|
| 714 | v = (wave1,wave2, |
|---|
| 715 | G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio |
|---|
| 716 | if not v[1]: |
|---|
| 717 | names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth'] |
|---|
| 718 | v = (v[0],v[2],v[4]) |
|---|
| 719 | codes = [0,0,0,0] |
|---|
| 720 | else: |
|---|
| 721 | names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth'] |
|---|
| 722 | codes = [0,0,0,0,0,0] |
|---|
| 723 | data.extend(v) |
|---|
| 724 | v1 = Iparm['INS 1PRCF1 '].split() |
|---|
| 725 | v = Iparm['INS 1PRCF11'].split() |
|---|
| 726 | data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here |
|---|
| 727 | azm = float(Iparm.get('INS 1DETAZM','0.0')) |
|---|
| 728 | v = Iparm['INS 1PRCF12'].split() |
|---|
| 729 | if v1[0] == 3: |
|---|
| 730 | data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth |
|---|
| 731 | else: |
|---|
| 732 | data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file |
|---|
| 733 | codes.extend([0,0,0,0,0,0,0]) |
|---|
| 734 | return [G2IO.makeInstDict(names,data,codes),{}] |
|---|
| 735 | elif 'T' in DataType: |
|---|
| 736 | names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1', |
|---|
| 737 | 'beta-q','sig-0','sig-1','sig-q','X','Y','Azimuth'] |
|---|
| 738 | codes = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0] |
|---|
| 739 | azm = 0. |
|---|
| 740 | if 'INS 1DETAZM' in Iparm: |
|---|
| 741 | azm = float(Iparm['INS 1DETAZM']) |
|---|
| 742 | s = Iparm['INS 1BNKPAR'].split() |
|---|
| 743 | data.extend([G2IO.sfloat(s[1]),]) #2-theta for bank |
|---|
| 744 | s = Iparm['INS 1 ICONS'].split() |
|---|
| 745 | data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) #difC, difA, Zero |
|---|
| 746 | s = Iparm['INS 1PRCF1 '].split() |
|---|
| 747 | pfType = int(s[0]) |
|---|
| 748 | s = Iparm['INS 1PRCF11'].split() |
|---|
| 749 | if abs(pfType) == 1: |
|---|
| 750 | data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])]) |
|---|
| 751 | s = Iparm['INS 1PRCF12'].split() |
|---|
| 752 | data.extend([0.0,0.0,G2IO.sfloat(s[1]),0.0,0.0,0.0,azm]) |
|---|
| 753 | elif abs(pfType) in [3,4,5]: |
|---|
| 754 | data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])]) |
|---|
| 755 | if abs(pfType) == 4: |
|---|
| 756 | data.extend([0.0,0.0,G2IO.sfloat(s[3]),0.0,0.0,0.0,azm]) |
|---|
| 757 | else: |
|---|
| 758 | s = Iparm['INS 1PRCF12'].split() |
|---|
| 759 | data.extend([0.0,0.0,G2IO.sfloat(s[0]),0.0,0.0,0.0,azm]) |
|---|
| 760 | Inst1 = G2IO.makeInstDict(names,data,codes) |
|---|
| 761 | Inst2 = {} |
|---|
| 762 | if pfType < 0: |
|---|
| 763 | Ipab = 'INS 1PAB'+str(-pfType) |
|---|
| 764 | Npab = int(Iparm[Ipab+' '].strip()) |
|---|
| 765 | Inst2['Pdabc'] = [] |
|---|
| 766 | for i in range(Npab): |
|---|
| 767 | k = Ipab+str(i+1).rjust(2) |
|---|
| 768 | s = Iparm[k].split() |
|---|
| 769 | Inst2['Pdabc'].append([float(t) for t in s]) |
|---|
| 770 | Inst2['Pdabc'] = np.array(Inst2['Pdabc']) |
|---|
| 771 | Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF |
|---|
| 772 | if 'INS 1I ITYP' in Iparm: |
|---|
| 773 | s = Iparm['INS 1I ITYP'].split() |
|---|
| 774 | Ityp = int(s[0]) |
|---|
| 775 | Tminmax = [float(s[1])*1000.,float(s[2])*1000.] |
|---|
| 776 | Itypes = ['Exponential','Maxwell/Exponential','','Maxwell/Chebyschev',''] |
|---|
| 777 | if Ityp in [1,2,4]: |
|---|
| 778 | Inst2['Itype'] = Itypes[Ityp-1] |
|---|
| 779 | Inst2['Tminmax'] = Tminmax |
|---|
| 780 | Icoeff = [] |
|---|
| 781 | Iesd = [] |
|---|
| 782 | Icovar = [] |
|---|
| 783 | for i in range(3): |
|---|
| 784 | s = Iparm['INS 1ICOFF'+str(i+1)].split() |
|---|
| 785 | Icoeff += [float(S) for S in s] |
|---|
| 786 | s = Iparm['INS 1IECOF'+str(i+1)].split() |
|---|
| 787 | Iesd += [float(S) for S in s] |
|---|
| 788 | for i in range(8): |
|---|
| 789 | s = Iparm['INS 1IECOR'+str(i+1)].split() |
|---|
| 790 | Icovar += [float(S) for S in s] |
|---|
| 791 | Inst2['Icoeff'] = Icoeff |
|---|
| 792 | Inst2['Iesd'] = Iesd |
|---|
| 793 | Inst2['Icovar'] = Icovar |
|---|
| 794 | return [Inst1,Inst2] |
|---|
| 795 | |
|---|
| 796 | # stuff we might need from the reader |
|---|
| 797 | filename = rd.powderentry[0] |
|---|
| 798 | bank = rd.powderentry[2] |
|---|
| 799 | numbanks = rd.numbanks |
|---|
| 800 | # is there an instrument parameter file defined for the current data set? |
|---|
| 801 | if rd.instparm or (lastdatafile == filename and lastIparmfile): |
|---|
| 802 | if rd.instparm: |
|---|
| 803 | instfile = os.path.join(os.path.split(filename)[0], |
|---|
| 804 | rd.instparm) |
|---|
| 805 | else: |
|---|
| 806 | # for multiple reads of one data file, reuse the inst parm file |
|---|
| 807 | instfile = lastIparmfile |
|---|
| 808 | if os.path.exists(instfile): |
|---|
| 809 | #print 'debug: try read',instfile |
|---|
| 810 | instParmList = self.ReadPowderInstprm(instfile) |
|---|
| 811 | if instParmList is not None: |
|---|
| 812 | rd.instfile = instfile |
|---|
| 813 | rd.instmsg = 'GSAS-II file '+instfile |
|---|
| 814 | return instParmList |
|---|
| 815 | Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd) |
|---|
| 816 | if Iparm: |
|---|
| 817 | #print 'debug: success' |
|---|
| 818 | rd.instfile = instfile |
|---|
| 819 | rd.instmsg = instfile + ' bank ' + str(rd.instbank) |
|---|
| 820 | return SetPowderInstParms(Iparm,rd) |
|---|
| 821 | else: |
|---|
| 822 | self.ErrorDialog('Open Error','Error opening instrument parameter file ' |
|---|
| 823 | +str(instfile)+' requested by file '+ filename) |
|---|
| 824 | # is there an instrument parameter file matching the current file |
|---|
| 825 | # with extension .inst or .prm? If so read it |
|---|
| 826 | basename = os.path.splitext(filename)[0] |
|---|
| 827 | for ext in '.instprm','.prm','.inst','.ins': |
|---|
| 828 | instfile = basename + ext |
|---|
| 829 | instParmList = self.ReadPowderInstprm(instfile) |
|---|
| 830 | if instParmList is not None: |
|---|
| 831 | rd.instfile = instfile |
|---|
| 832 | rd.instmsg = 'GSAS-II file '+instfile |
|---|
| 833 | return instParmList |
|---|
| 834 | Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd) |
|---|
| 835 | if Iparm: |
|---|
| 836 | #print 'debug: success' |
|---|
| 837 | rd.instfile = instfile |
|---|
| 838 | rd.instmsg = instfile + ' bank ' + str(rd.instbank) |
|---|
| 839 | return SetPowderInstParms(Iparm,rd) |
|---|
| 840 | else: |
|---|
| 841 | #print 'debug: open/read failed',instfile |
|---|
| 842 | pass # fail silently |
|---|
| 843 | |
|---|
| 844 | # did we read the data file from a zip? If so, look there for a |
|---|
| 845 | # instrument parameter file |
|---|
| 846 | if self.zipfile: |
|---|
| 847 | for ext in '.instprm','.prm','.inst','.ins': |
|---|
| 848 | instfile = G2IO.ExtractFileFromZip( |
|---|
| 849 | self.zipfile, |
|---|
| 850 | selection=os.path.split(basename + ext)[1], |
|---|
| 851 | parent=self) |
|---|
| 852 | if instfile is not None and instfile != self.zipfile: |
|---|
| 853 | print 'debug:',instfile,'created from ',self.zipfile |
|---|
| 854 | instParmList = self.ReadPowderInstprm(instfile) |
|---|
| 855 | if instParmList is not None: |
|---|
| 856 | rd.instfile = instfile |
|---|
| 857 | rd.instmsg = 'GSAS-II file '+instfile |
|---|
| 858 | return instParmList |
|---|
| 859 | Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd) |
|---|
| 860 | if Iparm: |
|---|
| 861 | rd.instfile = instfile |
|---|
| 862 | rd.instmsg = instfile + ' bank ' + str(rd.instbank) |
|---|
| 863 | return SetPowderInstParms(Iparm,rd) |
|---|
| 864 | else: |
|---|
| 865 | #print 'debug: open/read for',instfile,'from',self.zipfile,'failed' |
|---|
| 866 | pass # fail silently |
|---|
| 867 | |
|---|
| 868 | while True: # loop until we get a file that works or we get a cancel |
|---|
| 869 | instfile = '' |
|---|
| 870 | dlg = wx.FileDialog( |
|---|
| 871 | self, |
|---|
| 872 | 'Choose inst. param file for "' |
|---|
| 873 | +rd.idstring |
|---|
| 874 | +'" (or Cancel for default)', |
|---|
| 875 | '.', '', |
|---|
| 876 | 'GSAS iparm file (*.prm,*.inst,*.ins)|*.prm;*.inst;*.ins|' |
|---|
| 877 | 'GSAS-II iparm file (*.instprm)|*.instprm|' |
|---|
| 878 | 'All files (*.*)|*.*', |
|---|
| 879 | wx.OPEN|wx.CHANGE_DIR) |
|---|
| 880 | if os.path.exists(lastIparmfile): |
|---|
| 881 | dlg.SetFilename(lastIparmfile) |
|---|
| 882 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 883 | instfile = dlg.GetPath() |
|---|
| 884 | dlg.Destroy() |
|---|
| 885 | if not instfile: break |
|---|
| 886 | instParmList = self.ReadPowderInstprm(instfile) |
|---|
| 887 | if instParmList is not None: |
|---|
| 888 | rd.instfile = instfile |
|---|
| 889 | rd.instmsg = 'GSAS-II file '+instfile |
|---|
| 890 | return instParmList |
|---|
| 891 | Iparm = self.ReadPowderIparm(instfile,bank,numbanks,rd) |
|---|
| 892 | if Iparm: |
|---|
| 893 | #print 'debug: success with',instfile |
|---|
| 894 | rd.instfile = instfile |
|---|
| 895 | rd.instmsg = instfile + ' bank ' + str(rd.instbank) |
|---|
| 896 | return SetPowderInstParms(Iparm,rd) |
|---|
| 897 | else: |
|---|
| 898 | self.ErrorDialog('Read Error', |
|---|
| 899 | 'Error opening/reading file '+str(instfile)) |
|---|
| 900 | |
|---|
| 901 | # still no success: offer user choice of defaults |
|---|
| 902 | while True: # loop until we get a choice |
|---|
| 903 | choices = [] |
|---|
| 904 | head = 'Select from default instrument parameters for '+rd.idstring |
|---|
| 905 | |
|---|
| 906 | for l in rd.defaultIparm_lbl: |
|---|
| 907 | choices.append('Defaults for '+l) |
|---|
| 908 | res = rd.BlockSelector( |
|---|
| 909 | choices, |
|---|
| 910 | ParentFrame=self, |
|---|
| 911 | title=head, |
|---|
| 912 | header='Select default inst parms', |
|---|
| 913 | useCancel=False) |
|---|
| 914 | if res is None: continue |
|---|
| 915 | rd.instfile = '' |
|---|
| 916 | rd.instmsg = 'default: '+rd.defaultIparm_lbl[res] |
|---|
| 917 | return SetPowderInstParms(rd.defaultIparms[res],rd) |
|---|
| 918 | |
|---|
| 919 | def OnImportPowder(self,event): |
|---|
| 920 | '''Called in response to an Import/Powder Data/... menu item |
|---|
| 921 | to read a powder diffraction data set. |
|---|
| 922 | dict self.ImportMenuId is used to look up the specific |
|---|
| 923 | reader item associated with the menu item, which will be |
|---|
| 924 | None for the last menu item, which is the "guess" option |
|---|
| 925 | where all appropriate formats will be tried. |
|---|
| 926 | |
|---|
| 927 | Also reads an instrument parameter file for each dataset. |
|---|
| 928 | ''' |
|---|
| 929 | reqrdr = self.ImportMenuId.get(event.GetId()) # look up which format was requested |
|---|
| 930 | rdlist = self.OnImportGeneric( |
|---|
| 931 | reqrdr,self.ImportPowderReaderlist,'Powder Data',multiple=True) |
|---|
| 932 | if len(rdlist) == 0: return |
|---|
| 933 | self.CheckNotebook() |
|---|
| 934 | Iparm = None |
|---|
| 935 | lastIparmfile = '' |
|---|
| 936 | lastdatafile = '' |
|---|
| 937 | for rd in rdlist: |
|---|
| 938 | # get instrument parameters for each dataset |
|---|
| 939 | Iparm1,Iparm2 = self.GetPowderIparm(rd, Iparm, lastIparmfile, lastdatafile) |
|---|
| 940 | if rd.repeat_instparm: |
|---|
| 941 | lastIparmfile = rd.instfile |
|---|
| 942 | lastdatafile = rd.powderentry[0] |
|---|
| 943 | print 'Read powder data '+str(rd.idstring)+ \ |
|---|
| 944 | ' from file '+str(self.lastimport) + \ |
|---|
| 945 | ' with parameters from '+str(rd.instmsg) |
|---|
| 946 | # data are read, now store them in the tree |
|---|
| 947 | Id = self.PatternTree.AppendItem(parent=self.root, |
|---|
| 948 | text='PWDR '+rd.idstring) |
|---|
| 949 | if 'T' in Iparm1['Type'][0]: |
|---|
| 950 | if not rd.clockWd and rd.GSAS: |
|---|
| 951 | rd.powderdata[0] *= 100. #put back the CW centideg correction |
|---|
| 952 | cw = np.diff(rd.powderdata[0]) |
|---|
| 953 | rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2. |
|---|
| 954 | rd.powderdata[1] = rd.powderdata[1][:-1]/cw |
|---|
| 955 | rd.powderdata[2] = rd.powderdata[2][:-1]*cw**2 #1/var=w at this point |
|---|
| 956 | if 'Itype' in Iparm2: |
|---|
| 957 | Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0]) |
|---|
| 958 | Ifin = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][1]) |
|---|
| 959 | rd.powderdata[0] = rd.powderdata[0][Ibeg:Ifin] |
|---|
| 960 | YI,WYI = G2pwd.calcIncident(Iparm2,rd.powderdata[0]) |
|---|
| 961 | rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI |
|---|
| 962 | var = 1./rd.powderdata[2][Ibeg:Ifin] |
|---|
| 963 | var += WYI*rd.powderdata[1]**2 |
|---|
| 964 | var /= YI**2 |
|---|
| 965 | rd.powderdata[2] = 1./var |
|---|
| 966 | rd.powderdata[3] = np.zeros_like(rd.powderdata[0]) |
|---|
| 967 | rd.powderdata[4] = np.zeros_like(rd.powderdata[0]) |
|---|
| 968 | rd.powderdata[5] = np.zeros_like(rd.powderdata[0]) |
|---|
| 969 | Tmin = min(rd.powderdata[0]) |
|---|
| 970 | Tmax = max(rd.powderdata[0]) |
|---|
| 971 | self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},rd.powderdata]) |
|---|
| 972 | self.PatternTree.SetItemPyData( |
|---|
| 973 | self.PatternTree.AppendItem(Id,text='Comments'), |
|---|
| 974 | rd.comments) |
|---|
| 975 | self.PatternTree.SetItemPyData( |
|---|
| 976 | self.PatternTree.AppendItem(Id,text='Limits'), |
|---|
| 977 | [(Tmin,Tmax),[Tmin,Tmax]]) |
|---|
| 978 | self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits') |
|---|
| 979 | self.PatternTree.SetItemPyData( |
|---|
| 980 | self.PatternTree.AppendItem(Id,text='Background'), |
|---|
| 981 | [['chebyschev',True,3,1.0,0.0,0.0], |
|---|
| 982 | {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}]) |
|---|
| 983 | self.PatternTree.SetItemPyData( |
|---|
| 984 | self.PatternTree.AppendItem(Id,text='Instrument Parameters'), |
|---|
| 985 | [Iparm1,Iparm2]) |
|---|
| 986 | self.PatternTree.SetItemPyData( |
|---|
| 987 | self.PatternTree.AppendItem(Id,text='Sample Parameters'), |
|---|
| 988 | rd.Sample) |
|---|
| 989 | self.PatternTree.SetItemPyData( |
|---|
| 990 | self.PatternTree.AppendItem(Id,text='Peak List') |
|---|
| 991 | ,[]) |
|---|
| 992 | self.PatternTree.SetItemPyData( |
|---|
| 993 | self.PatternTree.AppendItem(Id,text='Index Peak List'), |
|---|
| 994 | []) |
|---|
| 995 | self.PatternTree.SetItemPyData( |
|---|
| 996 | self.PatternTree.AppendItem(Id,text='Unit Cells List'), |
|---|
| 997 | []) |
|---|
| 998 | self.PatternTree.SetItemPyData( |
|---|
| 999 | self.PatternTree.AppendItem(Id,text='Reflection Lists'), |
|---|
| 1000 | {}) |
|---|
| 1001 | self.PatternTree.Expand(Id) |
|---|
| 1002 | self.PatternTree.SelectItem(Id) |
|---|
| 1003 | return # success |
|---|
| 1004 | |
|---|
| 1005 | def _init_Exports(self,menu): |
|---|
| 1006 | '''This is a place holder for when exports are handled in a manner similar to imports |
|---|
| 1007 | ''' |
|---|
| 1008 | # submenu = wx.Menu() |
|---|
| 1009 | # item = menu.AppendMenu( |
|---|
| 1010 | # wx.ID_ANY, 'entire project', |
|---|
| 1011 | # submenu, help='Export entire project') |
|---|
| 1012 | |
|---|
| 1013 | # for now hard-code CIF testing here |
|---|
| 1014 | item = menu.Append( |
|---|
| 1015 | wx.ID_ANY, |
|---|
| 1016 | help='full CIF file includes powder/reflection data', |
|---|
| 1017 | kind=wx.ITEM_NORMAL, |
|---|
| 1018 | text='full CIF file') |
|---|
| 1019 | self.Bind(wx.EVT_MENU, self.OnTestCIF, id=item.GetId()) |
|---|
| 1020 | item = menu.Append( |
|---|
| 1021 | wx.ID_ANY, |
|---|
| 1022 | help='quick CIF file with no data, no distance/angle table', |
|---|
| 1023 | kind=wx.ITEM_NORMAL, |
|---|
| 1024 | text='quick CIF file') |
|---|
| 1025 | self.Bind(wx.EVT_MENU, self.OnTestCIF, id=item.GetId()) |
|---|
| 1026 | |
|---|
| 1027 | def OnTestCIF(self,event): |
|---|
| 1028 | # hard-code CIF testing here |
|---|
| 1029 | |
|---|
| 1030 | # get the menu command on Windows and Linux |
|---|
| 1031 | menu = self.ExportMenu.FindItemById(event.GetId()) |
|---|
| 1032 | mode = 'full' |
|---|
| 1033 | if menu: |
|---|
| 1034 | if 'quick' in menu.GetLabel(): |
|---|
| 1035 | mode = 'simple' |
|---|
| 1036 | else: # this works on the Mac |
|---|
| 1037 | try: |
|---|
| 1038 | if 'quick' in event.EventObject.GetLabelText(event.Id): |
|---|
| 1039 | mode = 'simple' |
|---|
| 1040 | except: |
|---|
| 1041 | pass |
|---|
| 1042 | #path2GSAS2 = os.path.join( |
|---|
| 1043 | # os.path.dirname(os.path.realpath(__file__)), # location of this file |
|---|
| 1044 | # 'exports') |
|---|
| 1045 | #if path2GSAS2 not in sys.path: sys.path.append(path2GSAS2) |
|---|
| 1046 | #reload(G2IO) |
|---|
| 1047 | import G2cif |
|---|
| 1048 | reload(G2cif) |
|---|
| 1049 | exp = G2cif.ExportCIF(self) |
|---|
| 1050 | exp.export(mode) |
|---|
| 1051 | |
|---|
| 1052 | def _Add_ExportMenuItems(self,parent): |
|---|
| 1053 | item = parent.Append( |
|---|
| 1054 | help='Select PWDR item to enable',id=wx.ID_ANY, |
|---|
| 1055 | kind=wx.ITEM_NORMAL, |
|---|
| 1056 | text='Export Powder Patterns...') |
|---|
| 1057 | self.ExportPattern.append(item) |
|---|
| 1058 | item.Enable(False) |
|---|
| 1059 | self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=item.GetId()) |
|---|
| 1060 | |
|---|
| 1061 | item = parent.Append( |
|---|
| 1062 | help='',id=wx.ID_ANY, |
|---|
| 1063 | kind=wx.ITEM_NORMAL, |
|---|
| 1064 | text='Export All Peak Lists...') |
|---|
| 1065 | self.ExportPeakList.append(item) |
|---|
| 1066 | item.Enable(True) |
|---|
| 1067 | self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=item.GetId()) |
|---|
| 1068 | |
|---|
| 1069 | item = parent.Append( |
|---|
| 1070 | help='',id=wx.ID_ANY, |
|---|
| 1071 | kind=wx.ITEM_NORMAL, |
|---|
| 1072 | text='Export HKLs...') |
|---|
| 1073 | self.ExportHKL.append(item) |
|---|
| 1074 | self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId()) |
|---|
| 1075 | |
|---|
| 1076 | item = parent.Append( |
|---|
| 1077 | help='Select PDF item to enable', |
|---|
| 1078 | id=wx.ID_ANY, |
|---|
| 1079 | kind=wx.ITEM_NORMAL, |
|---|
| 1080 | text='Export PDF...') |
|---|
| 1081 | self.ExportPDF.append(item) |
|---|
| 1082 | item.Enable(False) |
|---|
| 1083 | self.Bind(wx.EVT_MENU, self.OnExportPDF, id=item.GetId()) |
|---|
| 1084 | |
|---|
| 1085 | item = parent.Append( |
|---|
| 1086 | help='',id=wx.ID_ANY, |
|---|
| 1087 | kind=wx.ITEM_NORMAL, |
|---|
| 1088 | text='Export Phase...') |
|---|
| 1089 | self.ExportPhase.append(item) |
|---|
| 1090 | item.Enable(False) |
|---|
| 1091 | self.Bind(wx.EVT_MENU, self.OnExportPhase, id=item.GetId()) |
|---|
| 1092 | |
|---|
| 1093 | # item = parent.Append( |
|---|
| 1094 | # help='',id=wx.ID_ANY, |
|---|
| 1095 | # kind=wx.ITEM_NORMAL, |
|---|
| 1096 | # text='Export CIF...') |
|---|
| 1097 | # self.ExportCIF.append(item) |
|---|
| 1098 | # item.Enable(False) |
|---|
| 1099 | # self.Bind(wx.EVT_MENU, self.OnExportCIF, id=item.GetId()) |
|---|
| 1100 | |
|---|
| 1101 | def FillMainMenu(self,menubar): |
|---|
| 1102 | '''Define contents of the main GSAS-II menu for the (main) data tree window |
|---|
| 1103 | in the mac, used also for the data item windows as well. |
|---|
| 1104 | ''' |
|---|
| 1105 | File = wx.Menu(title='') |
|---|
| 1106 | menubar.Append(menu=File, title='&File') |
|---|
| 1107 | self._Add_FileMenuItems(File) |
|---|
| 1108 | Data = wx.Menu(title='') |
|---|
| 1109 | menubar.Append(menu=Data, title='Data') |
|---|
| 1110 | self._Add_DataMenuItems(Data) |
|---|
| 1111 | Calculate = wx.Menu(title='') |
|---|
| 1112 | menubar.Append(menu=Calculate, title='&Calculate') |
|---|
| 1113 | self._Add_CalculateMenuItems(Calculate) |
|---|
| 1114 | Import = wx.Menu(title='') |
|---|
| 1115 | menubar.Append(menu=Import, title='Import') |
|---|
| 1116 | self._Add_ImportMenu_Phase(Import) |
|---|
| 1117 | self._Add_ImportMenu_powder(Import) |
|---|
| 1118 | self._Add_ImportMenu_Sfact(Import) |
|---|
| 1119 | self.ExportMenu = wx.Menu(title='') |
|---|
| 1120 | menubar.Append(menu=self.ExportMenu, title='Export') |
|---|
| 1121 | self._init_Exports(self.ExportMenu) |
|---|
| 1122 | self._Add_ExportMenuItems(self.ExportMenu) |
|---|
| 1123 | HelpMenu=G2gd.MyHelp(self,helpType='Data tree', |
|---|
| 1124 | morehelpitems=[('&Tutorials','Tutorials')]) |
|---|
| 1125 | menubar.Append(menu=HelpMenu,title='&Help') |
|---|
| 1126 | |
|---|
| 1127 | def _init_ctrls(self, parent): |
|---|
| 1128 | wx.Frame.__init__(self, name='GSASII', parent=parent, |
|---|
| 1129 | size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree') |
|---|
| 1130 | clientSize = wx.ClientDisplayRect() |
|---|
| 1131 | Size = self.GetSize() |
|---|
| 1132 | xPos = clientSize[2]-Size[0] |
|---|
| 1133 | self.SetPosition(wx.Point(xPos,clientSize[1])) |
|---|
| 1134 | self._init_Imports() |
|---|
| 1135 | #initialize Menu item objects (these contain lists of menu items that are enabled or disabled) |
|---|
| 1136 | self.MakePDF = [] |
|---|
| 1137 | self.Refine = [] |
|---|
| 1138 | self.SeqRefine = [] |
|---|
| 1139 | self.ExportPattern = [] |
|---|
| 1140 | self.ExportPeakList = [] |
|---|
| 1141 | self.ExportHKL = [] |
|---|
| 1142 | self.ExportPDF = [] |
|---|
| 1143 | self.ExportPhase = [] |
|---|
| 1144 | self.ExportCIF = [] |
|---|
| 1145 | # |
|---|
| 1146 | self.GSASIIMenu = wx.MenuBar() |
|---|
| 1147 | self.FillMainMenu(self.GSASIIMenu) |
|---|
| 1148 | self.SetMenuBar(self.GSASIIMenu) |
|---|
| 1149 | self.Bind(wx.EVT_SIZE, self.OnSize) |
|---|
| 1150 | self.CreateStatusBar() |
|---|
| 1151 | self.mainPanel = wx.Panel(self,-1) |
|---|
| 1152 | |
|---|
| 1153 | wxID_PATTERNTREE = wx.NewId() |
|---|
| 1154 | self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE, |
|---|
| 1155 | parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE ) |
|---|
| 1156 | self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED, |
|---|
| 1157 | self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE) |
|---|
| 1158 | self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED, |
|---|
| 1159 | self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE) |
|---|
| 1160 | self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED, |
|---|
| 1161 | self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE) |
|---|
| 1162 | self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM, |
|---|
| 1163 | self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE) |
|---|
| 1164 | self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN, |
|---|
| 1165 | self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE) |
|---|
| 1166 | self.root = self.PatternTree.AddRoot('Loaded Data: ') |
|---|
| 1167 | |
|---|
| 1168 | plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \ |
|---|
| 1169 | style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX) |
|---|
| 1170 | self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame) |
|---|
| 1171 | plotFrame.Show() |
|---|
| 1172 | |
|---|
| 1173 | self.dataDisplay = None |
|---|
| 1174 | |
|---|
| 1175 | def __init__(self, parent): |
|---|
| 1176 | self._init_ctrls(parent) |
|---|
| 1177 | self.Bind(wx.EVT_CLOSE, self.ExitMain) |
|---|
| 1178 | # various defaults |
|---|
| 1179 | self.oldFocus = None |
|---|
| 1180 | self.GSASprojectfile = '' |
|---|
| 1181 | self.dirname = os.path.expanduser('~') #start in the users home directory by default; may be meaningless |
|---|
| 1182 | self.undofile = '' |
|---|
| 1183 | self.TreeItemDelete = False |
|---|
| 1184 | self.Offset = [0.0,0.0] |
|---|
| 1185 | self.delOffset = .02 |
|---|
| 1186 | self.refOffset = -100.0 |
|---|
| 1187 | self.refDelt = .01 |
|---|
| 1188 | self.Weight = False |
|---|
| 1189 | self.IparmName = '' # to be removed when SelectPowderData & GetInstrumentFile is |
|---|
| 1190 | self.IfPlot = False |
|---|
| 1191 | self.PatternId = 0 |
|---|
| 1192 | self.PickId = 0 |
|---|
| 1193 | self.PeakTable = [] |
|---|
| 1194 | self.LimitsTable = [] |
|---|
| 1195 | self.HKL = [] |
|---|
| 1196 | self.Lines = [] |
|---|
| 1197 | self.itemPicked = None |
|---|
| 1198 | self.dataFrame = None |
|---|
| 1199 | self.Interpolate = 'nearest' |
|---|
| 1200 | self.ContourColor = 'Paired' |
|---|
| 1201 | self.VcovColor = 'RdYlGn' |
|---|
| 1202 | self.RamaColor = 'Blues' |
|---|
| 1203 | self.Projection = 'equal area' |
|---|
| 1204 | self.logPlot = False |
|---|
| 1205 | self.qPlot = False |
|---|
| 1206 | self.Contour = False |
|---|
| 1207 | self.Legend = False |
|---|
| 1208 | self.SinglePlot = False |
|---|
| 1209 | self.SubBack = False |
|---|
| 1210 | self.plotView = 0 |
|---|
| 1211 | self.Image = 0 |
|---|
| 1212 | self.oldImagefile = '' |
|---|
| 1213 | self.ImageZ = [] |
|---|
| 1214 | self.Integrate = 0 |
|---|
| 1215 | self.imageDefault = {} |
|---|
| 1216 | self.Sngl = 0 |
|---|
| 1217 | self.ifGetRing = False |
|---|
| 1218 | self.setPoly = False |
|---|
| 1219 | arg = sys.argv |
|---|
| 1220 | if len(arg) > 1: |
|---|
| 1221 | self.GSASprojectfile = arg[1] |
|---|
| 1222 | self.dirname = os.path.dirname(arg[1]) |
|---|
| 1223 | if self.dirname: os.chdir(self.dirname) |
|---|
| 1224 | try: |
|---|
| 1225 | G2IO.ProjFileOpen(self) |
|---|
| 1226 | self.PatternTree.Expand(self.root) |
|---|
| 1227 | for item in self.Refine: item.Enable(True) |
|---|
| 1228 | for item in self.SeqRefine: item.Enable(True) |
|---|
| 1229 | except: |
|---|
| 1230 | print 'Error opening file',arg[1] |
|---|
| 1231 | |
|---|
| 1232 | def OnSize(self,event): |
|---|
| 1233 | 'Called when the main window is resized. Not sure why' |
|---|
| 1234 | w,h = self.GetClientSizeTuple() |
|---|
| 1235 | self.mainPanel.SetSize(wx.Size(w,h)) |
|---|
| 1236 | self.PatternTree.SetSize(wx.Size(w,h)) |
|---|
| 1237 | |
|---|
| 1238 | def OnPatternTreeSelChanged(self, event): |
|---|
| 1239 | '''Called when a data tree item is selected''' |
|---|
| 1240 | if self.TreeItemDelete: |
|---|
| 1241 | self.TreeItemDelete = False |
|---|
| 1242 | else: |
|---|
| 1243 | pltNum = self.G2plotNB.nb.GetSelection() |
|---|
| 1244 | if pltNum >= 0: #to avoid the startup with no plot! |
|---|
| 1245 | pltPage = self.G2plotNB.nb.GetPage(pltNum) |
|---|
| 1246 | pltPlot = pltPage.figure |
|---|
| 1247 | item = event.GetItem() |
|---|
| 1248 | G2gd.MovePatternTreeToGrid(self,item) |
|---|
| 1249 | if self.oldFocus: |
|---|
| 1250 | self.oldFocus.SetFocus() |
|---|
| 1251 | |
|---|
| 1252 | def OnPatternTreeItemCollapsed(self, event): |
|---|
| 1253 | 'Called when a tree item is collapsed' |
|---|
| 1254 | event.Skip() |
|---|
| 1255 | |
|---|
| 1256 | def OnPatternTreeItemExpanded(self, event): |
|---|
| 1257 | 'Called when a tree item is expanded' |
|---|
| 1258 | event.Skip() |
|---|
| 1259 | |
|---|
| 1260 | def OnPatternTreeItemDelete(self, event): |
|---|
| 1261 | 'Called when a tree item is deleted -- not sure what this does' |
|---|
| 1262 | self.TreeItemDelete = True |
|---|
| 1263 | |
|---|
| 1264 | def OnPatternTreeItemActivated(self, event): |
|---|
| 1265 | 'Called when a tree item is activated' |
|---|
| 1266 | event.Skip() |
|---|
| 1267 | |
|---|
| 1268 | def OnPatternTreeKeyDown(self,event): |
|---|
| 1269 | 'Not sure what this does' |
|---|
| 1270 | key = event.GetKeyCode() |
|---|
| 1271 | item = self.PickId |
|---|
| 1272 | if type(item) is int: return # is this the toplevel in tree? |
|---|
| 1273 | if key == wx.WXK_UP: |
|---|
| 1274 | self.oldFocus = wx.Window.FindFocus() |
|---|
| 1275 | self.PatternTree.GetPrevSibling(item) |
|---|
| 1276 | elif key == wx.WXK_DOWN: |
|---|
| 1277 | self.oldFocus = wx.Window.FindFocus() |
|---|
| 1278 | self.PatternTree.GetNextSibling(item) |
|---|
| 1279 | |
|---|
| 1280 | def OnReadPowderPeaks(self,event): |
|---|
| 1281 | 'Bound to menu Data/Read Powder Peaks -- still needed?' |
|---|
| 1282 | Cuka = 1.54052 |
|---|
| 1283 | self.CheckNotebook() |
|---|
| 1284 | dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '', |
|---|
| 1285 | 'peak files (*.txt)|*.txt|All files (*.*)|*.*',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1286 | try: |
|---|
| 1287 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1288 | self.HKL = [] |
|---|
| 1289 | self.powderfile = dlg.GetPath() |
|---|
| 1290 | comments,peaks = G2IO.GetPowderPeaks(self.powderfile) |
|---|
| 1291 | Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+os.path.basename(self.powderfile)) |
|---|
| 1292 | data = ['PKS',Cuka,0.0] |
|---|
| 1293 | names = ['Type','Lam','Zero'] |
|---|
| 1294 | codes = [0,0,0] |
|---|
| 1295 | inst = [G2IO.makeInstDict(names,data,codes),{}] |
|---|
| 1296 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),inst) |
|---|
| 1297 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments) |
|---|
| 1298 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks) |
|---|
| 1299 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[]) |
|---|
| 1300 | self.PatternTree.Expand(Id) |
|---|
| 1301 | self.PatternTree.SelectItem(Id) |
|---|
| 1302 | os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory! |
|---|
| 1303 | finally: |
|---|
| 1304 | dlg.Destroy() |
|---|
| 1305 | |
|---|
| 1306 | def OnImageRead(self,event): |
|---|
| 1307 | 'Called to read in an image in any known format' |
|---|
| 1308 | self.CheckNotebook() |
|---|
| 1309 | dlg = wx.FileDialog( |
|---|
| 1310 | self, 'Choose image files', '.', '', |
|---|
| 1311 | 'Any image file (*.edf;*.tif;*.tiff;*.mar*;*.avg;*.sum;*.img;*.G2img)|' |
|---|
| 1312 | '*.edf;*.tif;*.tiff;*.mar*;*.avg;*.sum;*.img;*.G2img;*.zip|' |
|---|
| 1313 | 'European detector file (*.edf)|*.edf|' |
|---|
| 1314 | 'Any detector tif (*.tif;*.tiff)|*.tif;*.tiff|' |
|---|
| 1315 | 'MAR file (*.mar*)|*.mar*|' |
|---|
| 1316 | 'GE Image (*.avg;*.sum)|*.avg;*.sum|' |
|---|
| 1317 | 'ADSC Image (*.img)|*.img|' |
|---|
| 1318 | 'GSAS-II Image (*.G2img)|*.G2img|' |
|---|
| 1319 | 'Zip archive (*.zip)|*.zip|' |
|---|
| 1320 | 'All files (*.*)|*.*', |
|---|
| 1321 | wx.OPEN | wx.MULTIPLE|wx.CHANGE_DIR) |
|---|
| 1322 | try: |
|---|
| 1323 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1324 | imagefiles = dlg.GetPaths() |
|---|
| 1325 | imagefiles.sort() |
|---|
| 1326 | for imagefile in imagefiles: |
|---|
| 1327 | # if a zip file, open and extract |
|---|
| 1328 | if os.path.splitext(imagefile)[1].lower() == '.zip': |
|---|
| 1329 | extractedfile = G2IO.ExtractFileFromZip(imagefile,parent=self) |
|---|
| 1330 | if extractedfile is not None and extractedfile != imagefile: |
|---|
| 1331 | imagefile = extractedfile |
|---|
| 1332 | Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile) |
|---|
| 1333 | if Comments: |
|---|
| 1334 | Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+os.path.basename(imagefile)) |
|---|
| 1335 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
|---|
| 1336 | Imax = np.amax(Image) |
|---|
| 1337 | Imin = max(0.0,np.amin(Image)) #force positive |
|---|
| 1338 | if self.imageDefault: |
|---|
| 1339 | Data = copy.copy(self.imageDefault) |
|---|
| 1340 | Data['showLines'] = True |
|---|
| 1341 | Data['ring'] = [] |
|---|
| 1342 | Data['rings'] = [] |
|---|
| 1343 | Data['cutoff'] = 10 |
|---|
| 1344 | Data['pixLimit'] = 20 |
|---|
| 1345 | Data['edgemin'] = 100000000 |
|---|
| 1346 | Data['calibdmin'] = 0.5 |
|---|
| 1347 | Data['calibskip'] = 0 |
|---|
| 1348 | Data['ellipses'] = [] |
|---|
| 1349 | Data['calibrant'] = '' |
|---|
| 1350 | Data['GonioAngles'] = [0.,0.,0.] |
|---|
| 1351 | else: |
|---|
| 1352 | Data['type'] = 'PWDR' |
|---|
| 1353 | Data['color'] = 'Paired' |
|---|
| 1354 | Data['tilt'] = 0.0 |
|---|
| 1355 | Data['rotation'] = 0.0 |
|---|
| 1356 | Data['showLines'] = False |
|---|
| 1357 | Data['ring'] = [] |
|---|
| 1358 | Data['rings'] = [] |
|---|
| 1359 | Data['cutoff'] = 10 |
|---|
| 1360 | Data['pixLimit'] = 20 |
|---|
| 1361 | Data['calibdmin'] = 0.5 |
|---|
| 1362 | Data['calibskip'] = 0 |
|---|
| 1363 | Data['edgemin'] = 100000000 |
|---|
| 1364 | Data['ellipses'] = [] |
|---|
| 1365 | Data['GonioAngles'] = [0.,0.,0.] |
|---|
| 1366 | Data['calibrant'] = '' |
|---|
| 1367 | Data['IOtth'] = [2.0,5.0] |
|---|
| 1368 | Data['LRazimuth'] = [135,225] |
|---|
| 1369 | Data['azmthOff'] = 0.0 |
|---|
| 1370 | Data['outChannels'] = 2500 |
|---|
| 1371 | Data['outAzimuths'] = 1 |
|---|
| 1372 | Data['centerAzm'] = False |
|---|
| 1373 | Data['fullIntegrate'] = False |
|---|
| 1374 | Data['setRings'] = False |
|---|
| 1375 | Data['background image'] = ['',1.0] |
|---|
| 1376 | Data['setDefault'] = False |
|---|
| 1377 | Data['range'] = [(Imin,Imax),[Imin,Imax]] |
|---|
| 1378 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data) |
|---|
| 1379 | Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]} |
|---|
| 1380 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks) |
|---|
| 1381 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'), |
|---|
| 1382 | {'Type':'True','d-zero':[],'Sample phi':0.0,'Sample z':0.0,'strain':np.zeros((3,3))}) |
|---|
| 1383 | self.PatternTree.SetItemPyData(Id,[Npix,imagefile]) |
|---|
| 1384 | self.PickId = Id |
|---|
| 1385 | self.Image = Id |
|---|
| 1386 | os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory! |
|---|
| 1387 | self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one |
|---|
| 1388 | finally: |
|---|
| 1389 | path = dlg.GetDirectory() # to get Mac/Linux to change directory! |
|---|
| 1390 | os.chdir(path) |
|---|
| 1391 | dlg.Destroy() |
|---|
| 1392 | |
|---|
| 1393 | def CheckNotebook(self): |
|---|
| 1394 | '''Make sure the data tree has the minimally expected controls. |
|---|
| 1395 | (BHT) correct? |
|---|
| 1396 | ''' |
|---|
| 1397 | if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'): |
|---|
| 1398 | sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook') |
|---|
| 1399 | self.PatternTree.SetItemPyData(sub,['']) |
|---|
| 1400 | if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'): |
|---|
| 1401 | sub = self.PatternTree.AppendItem(parent=self.root,text='Controls') |
|---|
| 1402 | self.PatternTree.SetItemPyData(sub,{'deriv type':'analytic Hessian', #default controls |
|---|
| 1403 | 'min dM/M':0.0001,'shift factor':1.,'max cyc':3,'F**2':True, |
|---|
| 1404 | 'minF/sig':0,}) |
|---|
| 1405 | if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'): |
|---|
| 1406 | sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance') |
|---|
| 1407 | self.PatternTree.SetItemPyData(sub,{}) |
|---|
| 1408 | if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'): |
|---|
| 1409 | sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints') |
|---|
| 1410 | self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]}) |
|---|
| 1411 | if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'): |
|---|
| 1412 | sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints') |
|---|
| 1413 | self.PatternTree.SetItemPyData(sub,{}) |
|---|
| 1414 | if not G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies'): |
|---|
| 1415 | sub = self.PatternTree.AppendItem(parent=self.root,text='Rigid bodies') |
|---|
| 1416 | self.PatternTree.SetItemPyData(sub,{'Vector':{'AtInfo':{}}, |
|---|
| 1417 | 'Residue':{'AtInfo':{}},'RBIds':{'Vector':[],'Residue':[]}}) |
|---|
| 1418 | |
|---|
| 1419 | class CopyDialog(wx.Dialog): |
|---|
| 1420 | '''Creates a dialog for copying control settings between |
|---|
| 1421 | data tree items''' |
|---|
| 1422 | def __init__(self,parent,title,text,data): |
|---|
| 1423 | wx.Dialog.__init__(self,parent,-1,title, |
|---|
| 1424 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
|---|
| 1425 | self.data = data |
|---|
| 1426 | panel = wx.Panel(self) |
|---|
| 1427 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1428 | topLabl = wx.StaticText(panel,-1,text) |
|---|
| 1429 | mainSizer.Add((10,10),1) |
|---|
| 1430 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
|---|
| 1431 | mainSizer.Add((10,10),1) |
|---|
| 1432 | ncols = len(data)/40+1 |
|---|
| 1433 | dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2) |
|---|
| 1434 | for id,item in enumerate(self.data): |
|---|
| 1435 | ckbox = wx.CheckBox(panel,id,item[1]) |
|---|
| 1436 | ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange) |
|---|
| 1437 | dataGridSizer.Add(ckbox,0,wx.LEFT,10) |
|---|
| 1438 | mainSizer.Add(dataGridSizer,0,wx.EXPAND) |
|---|
| 1439 | OkBtn = wx.Button(panel,-1,"Ok") |
|---|
| 1440 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
|---|
| 1441 | cancelBtn = wx.Button(panel,-1,"Cancel") |
|---|
| 1442 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
|---|
| 1443 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1444 | btnSizer.Add((20,20),1) |
|---|
| 1445 | btnSizer.Add(OkBtn) |
|---|
| 1446 | btnSizer.Add((20,20),1) |
|---|
| 1447 | btnSizer.Add(cancelBtn) |
|---|
| 1448 | btnSizer.Add((20,20),1) |
|---|
| 1449 | |
|---|
| 1450 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
|---|
| 1451 | panel.SetSizer(mainSizer) |
|---|
| 1452 | panel.Fit() |
|---|
| 1453 | self.Fit() |
|---|
| 1454 | |
|---|
| 1455 | def OnCopyChange(self,event): |
|---|
| 1456 | id = event.GetId() |
|---|
| 1457 | self.data[id][0] = self.FindWindowById(id).GetValue() |
|---|
| 1458 | |
|---|
| 1459 | def OnOk(self,event): |
|---|
| 1460 | parent = self.GetParent() |
|---|
| 1461 | parent.Raise() |
|---|
| 1462 | self.EndModal(wx.ID_OK) |
|---|
| 1463 | |
|---|
| 1464 | def OnCancel(self,event): |
|---|
| 1465 | parent = self.GetParent() |
|---|
| 1466 | parent.Raise() |
|---|
| 1467 | self.EndModal(wx.ID_CANCEL) |
|---|
| 1468 | |
|---|
| 1469 | def GetData(self): |
|---|
| 1470 | return self.data |
|---|
| 1471 | |
|---|
| 1472 | class SumDialog(wx.Dialog): |
|---|
| 1473 | 'Allows user to supply scale factor(s) when summing data' |
|---|
| 1474 | def __init__(self,parent,title,text,dataType,data): |
|---|
| 1475 | wx.Dialog.__init__(self,parent,-1,title, |
|---|
| 1476 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
|---|
| 1477 | self.data = data |
|---|
| 1478 | panel = wx.Panel(self) |
|---|
| 1479 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1480 | topLabl = wx.StaticText(panel,-1,text) |
|---|
| 1481 | mainSizer.Add((10,10),1) |
|---|
| 1482 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
|---|
| 1483 | mainSizer.Add((10,10),1) |
|---|
| 1484 | dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2) |
|---|
| 1485 | for id,item in enumerate(self.data[:-1]): |
|---|
| 1486 | name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20)) |
|---|
| 1487 | name.SetEditable(False) |
|---|
| 1488 | scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 1489 | scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange) |
|---|
| 1490 | scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange) |
|---|
| 1491 | dataGridSizer.Add(scale,0,wx.LEFT,10) |
|---|
| 1492 | dataGridSizer.Add(name,0,wx.RIGHT,10) |
|---|
| 1493 | if dataType: |
|---|
| 1494 | dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \ |
|---|
| 1495 | wx.LEFT|wx.TOP|wx.ALIGN_CENTER_VERTICAL,10) |
|---|
| 1496 | self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER) |
|---|
| 1497 | self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange) |
|---|
| 1498 | self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange) |
|---|
| 1499 | dataGridSizer.Add(self.name,0,wx.RIGHT|wx.TOP,10) |
|---|
| 1500 | mainSizer.Add(dataGridSizer,0,wx.EXPAND) |
|---|
| 1501 | OkBtn = wx.Button(panel,-1,"Ok") |
|---|
| 1502 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
|---|
| 1503 | cancelBtn = wx.Button(panel,-1,"Cancel") |
|---|
| 1504 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
|---|
| 1505 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1506 | btnSizer.Add((20,20),1) |
|---|
| 1507 | btnSizer.Add(OkBtn) |
|---|
| 1508 | btnSizer.Add((20,20),1) |
|---|
| 1509 | btnSizer.Add(cancelBtn) |
|---|
| 1510 | btnSizer.Add((20,20),1) |
|---|
| 1511 | |
|---|
| 1512 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
|---|
| 1513 | panel.SetSizer(mainSizer) |
|---|
| 1514 | panel.Fit() |
|---|
| 1515 | self.Fit() |
|---|
| 1516 | |
|---|
| 1517 | def OnScaleChange(self,event): |
|---|
| 1518 | id = event.GetId() |
|---|
| 1519 | value = self.FindWindowById(id).GetValue() |
|---|
| 1520 | try: |
|---|
| 1521 | self.data[id][0] = float(value) |
|---|
| 1522 | self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0])) |
|---|
| 1523 | except ValueError: |
|---|
| 1524 | if value and '-' not in value[0]: |
|---|
| 1525 | print 'bad input - numbers only' |
|---|
| 1526 | self.FindWindowById(id).SetValue('0.000') |
|---|
| 1527 | |
|---|
| 1528 | def OnNameChange(self,event): |
|---|
| 1529 | self.data[-1] = self.name.GetValue() |
|---|
| 1530 | |
|---|
| 1531 | def OnOk(self,event): |
|---|
| 1532 | parent = self.GetParent() |
|---|
| 1533 | parent.Raise() |
|---|
| 1534 | self.EndModal(wx.ID_OK) |
|---|
| 1535 | |
|---|
| 1536 | def OnCancel(self,event): |
|---|
| 1537 | parent = self.GetParent() |
|---|
| 1538 | parent.Raise() |
|---|
| 1539 | self.EndModal(wx.ID_CANCEL) |
|---|
| 1540 | |
|---|
| 1541 | def GetData(self): |
|---|
| 1542 | return self.data |
|---|
| 1543 | |
|---|
| 1544 | class ConstraintDialog(wx.Dialog): |
|---|
| 1545 | '''Window to edit Constraint values |
|---|
| 1546 | ''' |
|---|
| 1547 | def __init__(self,parent,title,text,data,separator='*'): |
|---|
| 1548 | wx.Dialog.__init__(self,parent,-1,title, |
|---|
| 1549 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
|---|
| 1550 | self.data = data |
|---|
| 1551 | panel = wx.Panel(self) |
|---|
| 1552 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1553 | topLabl = wx.StaticText(panel,-1,text) |
|---|
| 1554 | mainSizer.Add((10,10),1) |
|---|
| 1555 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
|---|
| 1556 | mainSizer.Add((10,10),1) |
|---|
| 1557 | dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2) |
|---|
| 1558 | for id,item in enumerate(self.data[:-1]): |
|---|
| 1559 | lbl = item[1] |
|---|
| 1560 | if lbl[-1] != '=': lbl += ' ' + separator + ' ' |
|---|
| 1561 | name = wx.StaticText(panel,-1,lbl,size=wx.Size(200,20), |
|---|
| 1562 | style=wx.ALIGN_RIGHT) |
|---|
| 1563 | scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 1564 | scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange) |
|---|
| 1565 | scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange) |
|---|
| 1566 | dataGridSizer.Add(name,0,wx.LEFT,10) |
|---|
| 1567 | dataGridSizer.Add(scale,0,wx.RIGHT,10) |
|---|
| 1568 | mainSizer.Add(dataGridSizer,0,wx.EXPAND) |
|---|
| 1569 | OkBtn = wx.Button(panel,-1,"Ok") |
|---|
| 1570 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
|---|
| 1571 | cancelBtn = wx.Button(panel,-1,"Cancel") |
|---|
| 1572 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
|---|
| 1573 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1574 | btnSizer.Add((20,20),1) |
|---|
| 1575 | btnSizer.Add(OkBtn) |
|---|
| 1576 | btnSizer.Add((20,20),1) |
|---|
| 1577 | btnSizer.Add(cancelBtn) |
|---|
| 1578 | btnSizer.Add((20,20),1) |
|---|
| 1579 | |
|---|
| 1580 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
|---|
| 1581 | panel.SetSizer(mainSizer) |
|---|
| 1582 | panel.Fit() |
|---|
| 1583 | self.Fit() |
|---|
| 1584 | self.CenterOnParent() |
|---|
| 1585 | |
|---|
| 1586 | def OnNameChange(self,event): |
|---|
| 1587 | self.data[-1] = self.name.GetValue() |
|---|
| 1588 | |
|---|
| 1589 | def OnScaleChange(self,event): |
|---|
| 1590 | id = event.GetId() |
|---|
| 1591 | value = self.FindWindowById(id).GetValue() |
|---|
| 1592 | try: |
|---|
| 1593 | self.data[id][0] = float(value) |
|---|
| 1594 | self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0])) |
|---|
| 1595 | except ValueError: |
|---|
| 1596 | if value and '-' not in value[0]: |
|---|
| 1597 | print 'bad input - numbers only' |
|---|
| 1598 | self.FindWindowById(id).SetValue('0.000') |
|---|
| 1599 | |
|---|
| 1600 | def OnOk(self,event): |
|---|
| 1601 | parent = self.GetParent() |
|---|
| 1602 | parent.Raise() |
|---|
| 1603 | self.EndModal(wx.ID_OK) |
|---|
| 1604 | |
|---|
| 1605 | def OnCancel(self,event): |
|---|
| 1606 | parent = self.GetParent() |
|---|
| 1607 | parent.Raise() |
|---|
| 1608 | self.EndModal(wx.ID_CANCEL) |
|---|
| 1609 | |
|---|
| 1610 | def GetData(self): |
|---|
| 1611 | return self.data |
|---|
| 1612 | |
|---|
| 1613 | def OnPwdrSum(self,event): |
|---|
| 1614 | 'Sum together powder data(?)' |
|---|
| 1615 | TextList = [] |
|---|
| 1616 | DataList = [] |
|---|
| 1617 | SumList = [] |
|---|
| 1618 | Names = [] |
|---|
| 1619 | Inst = None |
|---|
| 1620 | SumItemList = [] |
|---|
| 1621 | Comments = ['Sum equals: \n'] |
|---|
| 1622 | if self.PatternTree.GetCount(): |
|---|
| 1623 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1624 | while item: |
|---|
| 1625 | name = self.PatternTree.GetItemText(item) |
|---|
| 1626 | Names.append(name) |
|---|
| 1627 | if 'PWDR' in name: |
|---|
| 1628 | TextList.append([0.0,name]) |
|---|
| 1629 | DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd) |
|---|
| 1630 | if not Inst: |
|---|
| 1631 | Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters')) |
|---|
| 1632 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1633 | if len(TextList) < 2: |
|---|
| 1634 | self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern') |
|---|
| 1635 | return |
|---|
| 1636 | TextList.append('default_sum_name') |
|---|
| 1637 | dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList) |
|---|
| 1638 | try: |
|---|
| 1639 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1640 | lenX = 0 |
|---|
| 1641 | Xminmax = [0,0] |
|---|
| 1642 | Xsum = [] |
|---|
| 1643 | Ysum = [] |
|---|
| 1644 | Vsum = [] |
|---|
| 1645 | result = dlg.GetData() |
|---|
| 1646 | for i,item in enumerate(result[:-1]): |
|---|
| 1647 | scale,name = item |
|---|
| 1648 | data = DataList[i] |
|---|
| 1649 | if scale: |
|---|
| 1650 | Comments.append("%10.3f %s" % (scale,' * '+name)) |
|---|
| 1651 | x,y,w,yc,yb,yd = data #numpy arrays! |
|---|
| 1652 | v = 1./w |
|---|
| 1653 | if lenX: |
|---|
| 1654 | if lenX != len(x): |
|---|
| 1655 | self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \ |
|---|
| 1656 | '\nExpected:'+str(lenX)+ \ |
|---|
| 1657 | '\nFound: '+str(len(x))+'\nfor '+name) |
|---|
| 1658 | return |
|---|
| 1659 | else: |
|---|
| 1660 | lenX = len(x) |
|---|
| 1661 | if Xminmax[1]: |
|---|
| 1662 | if Xminmax != [x[0],x[-1]]: |
|---|
| 1663 | self.ErrorDialog('Data range error','Data to be summed must span same range'+ \ |
|---|
| 1664 | '\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \ |
|---|
| 1665 | '\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name) |
|---|
| 1666 | return |
|---|
| 1667 | else: |
|---|
| 1668 | for j,yi in enumerate(y): |
|---|
| 1669 | Ysum[j] += scale*yi |
|---|
| 1670 | Vsum[j] += abs(scale)*v[j] |
|---|
| 1671 | else: |
|---|
| 1672 | Xminmax = [x[0],x[-1]] |
|---|
| 1673 | YCsum = YBsum = YDsum = [0.0 for i in range(lenX)] |
|---|
| 1674 | for j,yi in enumerate(y): |
|---|
| 1675 | Xsum.append(x[j]) |
|---|
| 1676 | Ysum.append(scale*yi) |
|---|
| 1677 | Vsum.append(abs(scale*v[j])) |
|---|
| 1678 | Wsum = 1./np.array(Vsum) |
|---|
| 1679 | outname = 'PWDR '+result[-1] |
|---|
| 1680 | Id = 0 |
|---|
| 1681 | if outname in Names: |
|---|
| 1682 | dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK|wx.CANCEL) |
|---|
| 1683 | try: |
|---|
| 1684 | if dlg2.ShowModal() == wx.ID_OK: |
|---|
| 1685 | Id = G2gd.GetPatternTreeItemId(self,self.root,name) |
|---|
| 1686 | self.PatternTree.Delete(Id) |
|---|
| 1687 | finally: |
|---|
| 1688 | dlg2.Destroy() |
|---|
| 1689 | Id = self.PatternTree.AppendItem(parent=self.root,text=outname) |
|---|
| 1690 | if Id: |
|---|
| 1691 | Sample = G2pdG.SetDefaultSample() |
|---|
| 1692 | self.PatternTree.SetItemPyData(Id,[{'wtFactor':1.0},[np.array(Xsum),np.array(Ysum),np.array(Wsum), |
|---|
| 1693 | np.array(YCsum),np.array(YBsum),np.array(YDsum)]]) |
|---|
| 1694 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
|---|
| 1695 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax]) |
|---|
| 1696 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0], |
|---|
| 1697 | {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}]) |
|---|
| 1698 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst) |
|---|
| 1699 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample) |
|---|
| 1700 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[]) |
|---|
| 1701 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[]) |
|---|
| 1702 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[]) |
|---|
| 1703 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{}) |
|---|
| 1704 | self.PatternTree.SelectItem(Id) |
|---|
| 1705 | self.PatternTree.Expand(Id) |
|---|
| 1706 | |
|---|
| 1707 | finally: |
|---|
| 1708 | dlg.Destroy() |
|---|
| 1709 | |
|---|
| 1710 | def OnImageSum(self,event): |
|---|
| 1711 | 'Sum together image data(?)' |
|---|
| 1712 | TextList = [] |
|---|
| 1713 | DataList = [] |
|---|
| 1714 | SumList = [] |
|---|
| 1715 | Names = [] |
|---|
| 1716 | Inst = [] |
|---|
| 1717 | SumItemList = [] |
|---|
| 1718 | Comments = ['Sum equals: \n'] |
|---|
| 1719 | if self.PatternTree.GetCount(): |
|---|
| 1720 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1721 | while item: |
|---|
| 1722 | name = self.PatternTree.GetItemText(item) |
|---|
| 1723 | Names.append(name) |
|---|
| 1724 | if 'IMG' in name: |
|---|
| 1725 | TextList.append([0.0,name]) |
|---|
| 1726 | DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image |
|---|
| 1727 | Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls')) |
|---|
| 1728 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1729 | if len(TextList) < 2: |
|---|
| 1730 | self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern') |
|---|
| 1731 | return |
|---|
| 1732 | TextList.append('default_sum_name') |
|---|
| 1733 | dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList) |
|---|
| 1734 | try: |
|---|
| 1735 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1736 | imSize = 0 |
|---|
| 1737 | result = dlg.GetData() |
|---|
| 1738 | First = True |
|---|
| 1739 | Found = False |
|---|
| 1740 | for i,item in enumerate(result[:-1]): |
|---|
| 1741 | scale,name = item |
|---|
| 1742 | data = DataList[i] |
|---|
| 1743 | if scale: |
|---|
| 1744 | Found = True |
|---|
| 1745 | Comments.append("%10.3f %s" % (scale,' * '+name)) |
|---|
| 1746 | Npix,imagefile = data |
|---|
| 1747 | image = G2IO.GetImageData(self,imagefile,imageOnly=True) |
|---|
| 1748 | if First: |
|---|
| 1749 | newImage = np.zeros_like(image) |
|---|
| 1750 | First = False |
|---|
| 1751 | if imSize: |
|---|
| 1752 | if imSize != Npix: |
|---|
| 1753 | self.ErrorDialog('Image size error','Images to be summed must be same size'+ \ |
|---|
| 1754 | '\nExpected:'+str(imSize)+ \ |
|---|
| 1755 | '\nFound: '+str(Npix)+'\nfor '+name) |
|---|
| 1756 | return |
|---|
| 1757 | newImage = newImage+scale*image |
|---|
| 1758 | else: |
|---|
| 1759 | imSize = Npix |
|---|
| 1760 | newImage = newImage+scale*image |
|---|
| 1761 | del(image) |
|---|
| 1762 | if not Found: |
|---|
| 1763 | self.ErrorDialog('Image sum error','No nonzero image multipliers found') |
|---|
| 1764 | return |
|---|
| 1765 | |
|---|
| 1766 | newImage = np.asfarray(newImage,dtype=np.float32) |
|---|
| 1767 | outname = 'IMG '+result[-1] |
|---|
| 1768 | Id = 0 |
|---|
| 1769 | if outname in Names: |
|---|
| 1770 | dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK|wx.CANCEL) |
|---|
| 1771 | try: |
|---|
| 1772 | if dlg2.ShowModal() == wx.ID_OK: |
|---|
| 1773 | Id = G2gd.GetPatternTreeItemId(self,self.root,name) |
|---|
| 1774 | finally: |
|---|
| 1775 | dlg2.Destroy() |
|---|
| 1776 | else: |
|---|
| 1777 | Id = self.PatternTree.AppendItem(parent=self.root,text=outname) |
|---|
| 1778 | if Id: |
|---|
| 1779 | dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '', |
|---|
| 1780 | 'G2img files (*.G2img)|*.G2img', |
|---|
| 1781 | wx.SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 1782 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1783 | newimagefile = dlg.GetPath() |
|---|
| 1784 | newimagefile = G2IO.FileDlgFixExt(dlg,newimagefile) |
|---|
| 1785 | G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage) |
|---|
| 1786 | Imax = np.amax(newImage) |
|---|
| 1787 | Imin = np.amin(newImage) |
|---|
| 1788 | newImage = [] |
|---|
| 1789 | self.PatternTree.SetItemPyData(Id,[imSize,newimagefile]) |
|---|
| 1790 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
|---|
| 1791 | del(newImage) |
|---|
| 1792 | if self.imageDefault: |
|---|
| 1793 | Data = copy.copy(self.imageDefault) |
|---|
| 1794 | Data['showLines'] = True |
|---|
| 1795 | Data['ring'] = [] |
|---|
| 1796 | Data['rings'] = [] |
|---|
| 1797 | Data['cutoff'] = 10 |
|---|
| 1798 | Data['pixLimit'] = 20 |
|---|
| 1799 | Data['ellipses'] = [] |
|---|
| 1800 | Data['calibrant'] = '' |
|---|
| 1801 | Data['range'] = [(Imin,Imax),[Imin,Imax]] |
|---|
| 1802 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data) |
|---|
| 1803 | Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]} |
|---|
| 1804 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks) |
|---|
| 1805 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Stress/Strain'),{}) |
|---|
| 1806 | self.PatternTree.SelectItem(Id) |
|---|
| 1807 | self.PatternTree.Expand(Id) |
|---|
| 1808 | self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname) |
|---|
| 1809 | self.Image = self.PickId |
|---|
| 1810 | finally: |
|---|
| 1811 | dlg.Destroy() |
|---|
| 1812 | |
|---|
| 1813 | def OnAddPhase(self,event): |
|---|
| 1814 | 'Add a new, empty phase to the tree. Called by Data/Add Phase menu' |
|---|
| 1815 | if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1816 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
|---|
| 1817 | else: |
|---|
| 1818 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1819 | PhaseName = '' |
|---|
| 1820 | dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase', |
|---|
| 1821 | style=wx.OK) |
|---|
| 1822 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1823 | PhaseName = dlg.GetValue() |
|---|
| 1824 | dlg.Destroy() |
|---|
| 1825 | sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
|---|
| 1826 | E,SGData = G2spc.SpcGroup('P 1') |
|---|
| 1827 | self.PatternTree.SetItemPyData(sub,G2IO.SetNewPhase(Name=PhaseName,SGData=SGData)) |
|---|
| 1828 | |
|---|
| 1829 | def OnDeletePhase(self,event): |
|---|
| 1830 | 'Delete a phase from the tree. Called by Data/Delete Phase menu' |
|---|
| 1831 | #Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram |
|---|
| 1832 | if self.dataFrame: |
|---|
| 1833 | self.dataFrame.Clear() |
|---|
| 1834 | TextList = [] |
|---|
| 1835 | DelList = [] |
|---|
| 1836 | DelItemList = [] |
|---|
| 1837 | if G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1838 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1839 | else: |
|---|
| 1840 | return |
|---|
| 1841 | if sub: |
|---|
| 1842 | item, cookie = self.PatternTree.GetFirstChild(sub) |
|---|
| 1843 | while item: |
|---|
| 1844 | TextList.append(self.PatternTree.GetItemText(item)) |
|---|
| 1845 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
|---|
| 1846 | dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 1847 | try: |
|---|
| 1848 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1849 | result = dlg.GetSelections() |
|---|
| 1850 | for i in result: DelList.append([i,TextList[i]]) |
|---|
| 1851 | item, cookie = self.PatternTree.GetFirstChild(sub) |
|---|
| 1852 | i = 0 |
|---|
| 1853 | while item: |
|---|
| 1854 | if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item) |
|---|
| 1855 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
|---|
| 1856 | i += 1 |
|---|
| 1857 | for item in DelItemList: |
|---|
| 1858 | name = self.PatternTree.GetItemText(item) |
|---|
| 1859 | self.PatternTree.Delete(item) |
|---|
| 1860 | self.G2plotNB.Delete(name) |
|---|
| 1861 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1862 | while item: |
|---|
| 1863 | name = self.PatternTree.GetItemText(item) |
|---|
| 1864 | if 'PWDR' in name: |
|---|
| 1865 | Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists') |
|---|
| 1866 | refList = self.PatternTree.GetItemPyData(Id) |
|---|
| 1867 | for i,item in DelList: |
|---|
| 1868 | del(refList[item]) |
|---|
| 1869 | self.PatternTree.SetItemPyData(Id,refList) |
|---|
| 1870 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1871 | finally: |
|---|
| 1872 | dlg.Destroy() |
|---|
| 1873 | |
|---|
| 1874 | def OnRenameData(self,event): |
|---|
| 1875 | 'Renames an existing phase. Called by Data/Rename Phase menu' |
|---|
| 1876 | name = self.PatternTree.GetItemText(self.PickId) |
|---|
| 1877 | if 'PWDR' in name or 'HKLF' in name or 'IMG' in name: |
|---|
| 1878 | dataType = name[:name.index(' ')+1] #includes the ' ' |
|---|
| 1879 | dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name', |
|---|
| 1880 | defaultValue=name[name.index(' ')+1:]) |
|---|
| 1881 | try: |
|---|
| 1882 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1883 | self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue()) |
|---|
| 1884 | finally: |
|---|
| 1885 | dlg.Destroy() |
|---|
| 1886 | |
|---|
| 1887 | def GetFileList(self,fileType,skip=None): #potentially useful? |
|---|
| 1888 | 'Appears unused. Note routine of same name in GSASIIpwdGUI' |
|---|
| 1889 | fileList = [] |
|---|
| 1890 | Source = '' |
|---|
| 1891 | id, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1892 | while id: |
|---|
| 1893 | name = self.PatternTree.GetItemText(id) |
|---|
| 1894 | if fileType in name: |
|---|
| 1895 | if id == skip: |
|---|
| 1896 | Source = name |
|---|
| 1897 | else: |
|---|
| 1898 | fileList.append([False,name,id]) |
|---|
| 1899 | id, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1900 | if skip: |
|---|
| 1901 | return fileList,Source |
|---|
| 1902 | else: |
|---|
| 1903 | return fileList |
|---|
| 1904 | |
|---|
| 1905 | def OnDataDelete(self, event): |
|---|
| 1906 | '''Delete one or more histograms from data tree. Called by the |
|---|
| 1907 | Data/DeleteData menu |
|---|
| 1908 | ''' |
|---|
| 1909 | TextList = ['All Data'] |
|---|
| 1910 | DelList = [] |
|---|
| 1911 | DelItemList = [] |
|---|
| 1912 | ifPWDR = False |
|---|
| 1913 | ifIMG = False |
|---|
| 1914 | ifHKLF = False |
|---|
| 1915 | ifPDF = False |
|---|
| 1916 | if self.PatternTree.GetCount(): |
|---|
| 1917 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1918 | while item: |
|---|
| 1919 | name = self.PatternTree.GetItemText(item) |
|---|
| 1920 | if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']: |
|---|
| 1921 | if 'PWDR' in name: ifPWDR = True |
|---|
| 1922 | if 'IMG' in name: ifIMG = True |
|---|
| 1923 | if 'HKLF' in name: ifHKLF = True |
|---|
| 1924 | if 'PDF' in name: ifPDF = True |
|---|
| 1925 | TextList.append(name) |
|---|
| 1926 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1927 | if ifPWDR: TextList.insert(1,'All PWDR') |
|---|
| 1928 | if ifIMG: TextList.insert(1,'All IMG') |
|---|
| 1929 | if ifHKLF: TextList.insert(1,'All HKLF') |
|---|
| 1930 | if ifPDF: TextList.insert(1,'All PDF') |
|---|
| 1931 | dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 1932 | try: |
|---|
| 1933 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1934 | result = dlg.GetSelections() |
|---|
| 1935 | for i in result: DelList.append(TextList[i]) |
|---|
| 1936 | if 'All Data' in DelList: |
|---|
| 1937 | DelList = [item for item in TextList if item[:3] != 'All'] |
|---|
| 1938 | elif 'All PWDR' in DelList: |
|---|
| 1939 | DelList = [item for item in TextList if item[:4] == 'PWDR'] |
|---|
| 1940 | elif 'All IMG' in DelList: |
|---|
| 1941 | DelList = [item for item in TextList if item[:3] == 'IMG'] |
|---|
| 1942 | elif 'All HKLF' in DelList: |
|---|
| 1943 | DelList = [item for item in TextList if item[:4] == 'HKLF'] |
|---|
| 1944 | elif 'All PDF' in DelList: |
|---|
| 1945 | DelList = [item for item in TextList if item[:3] == 'PDF'] |
|---|
| 1946 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1947 | while item: |
|---|
| 1948 | if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item) |
|---|
| 1949 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1950 | for item in DelItemList: |
|---|
| 1951 | self.PatternTree.Delete(item) |
|---|
| 1952 | self.PickId = 0 |
|---|
| 1953 | wx.CallAfter(G2plt.PlotPatterns,self,True) #so plot gets updated |
|---|
| 1954 | finally: |
|---|
| 1955 | dlg.Destroy() |
|---|
| 1956 | |
|---|
| 1957 | def OnFileOpen(self, event, filename=None): |
|---|
| 1958 | '''Reads in a GSAS-II .gpx project file in response to the |
|---|
| 1959 | File/Open Project menu button |
|---|
| 1960 | ''' |
|---|
| 1961 | result = wx.ID_OK |
|---|
| 1962 | Id = 0 |
|---|
| 1963 | if self.PatternTree.GetChildrenCount(self.root,False): |
|---|
| 1964 | if self.dataFrame: |
|---|
| 1965 | self.dataFrame.Clear() |
|---|
| 1966 | dlg = wx.MessageDialog( |
|---|
| 1967 | self, |
|---|
| 1968 | 'Do you want to overwrite the current project? ' |
|---|
| 1969 | 'Any unsaved changes will be lost. Press OK to continue.', |
|---|
| 1970 | 'Overwrite?', wx.OK | wx.CANCEL) |
|---|
| 1971 | try: |
|---|
| 1972 | result = dlg.ShowModal() |
|---|
| 1973 | if result == wx.ID_OK: |
|---|
| 1974 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 1975 | self.GSASprojectfile = '' |
|---|
| 1976 | if self.HKL: self.HKL = [] |
|---|
| 1977 | if self.G2plotNB.plotList: |
|---|
| 1978 | self.G2plotNB.clear() |
|---|
| 1979 | finally: |
|---|
| 1980 | dlg.Destroy() |
|---|
| 1981 | if result != wx.ID_OK: return |
|---|
| 1982 | |
|---|
| 1983 | if not filename: |
|---|
| 1984 | if self.dataDisplay: self.dataDisplay.Destroy() |
|---|
| 1985 | dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '', |
|---|
| 1986 | 'GSAS-II project file (*.gpx)|*.gpx',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1987 | try: |
|---|
| 1988 | if dlg.ShowModal() != wx.ID_OK: return |
|---|
| 1989 | self.GSASprojectfile = dlg.GetPath() |
|---|
| 1990 | self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile) |
|---|
| 1991 | self.dirname = dlg.GetDirectory() |
|---|
| 1992 | finally: |
|---|
| 1993 | dlg.Destroy() |
|---|
| 1994 | else: |
|---|
| 1995 | self.GSASprojectfile = os.path.splitext(filename)[0]+'.gpx' |
|---|
| 1996 | self.dirname = os.path.split(filename)[0] |
|---|
| 1997 | |
|---|
| 1998 | G2IO.ProjFileOpen(self) |
|---|
| 1999 | self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile) |
|---|
| 2000 | self.PatternTree.Expand(self.root) |
|---|
| 2001 | self.HKL = [] |
|---|
| 2002 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2003 | while item and not Id: |
|---|
| 2004 | name = self.PatternTree.GetItemText(item) |
|---|
| 2005 | if name[:4] in ['PWDR','HKLF','IMG ','PDF ']: |
|---|
| 2006 | Id = item |
|---|
| 2007 | elif name == 'Controls': |
|---|
| 2008 | data = self.PatternTree.GetItemPyData(item) |
|---|
| 2009 | if data: |
|---|
| 2010 | for item in self.Refine: item.Enable(True) |
|---|
| 2011 | for item in self.SeqRefine: item.Enable(True) |
|---|
| 2012 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2013 | if Id: |
|---|
| 2014 | self.PatternTree.SelectItem(Id) |
|---|
| 2015 | self.CheckNotebook() |
|---|
| 2016 | os.chdir(self.dirname) # to get Mac/Linux to change directory! |
|---|
| 2017 | |
|---|
| 2018 | def OnFileClose(self, event): |
|---|
| 2019 | '''Clears the data tree in response to the |
|---|
| 2020 | File/Close Project menu button. User is given option to save |
|---|
| 2021 | the project. |
|---|
| 2022 | ''' |
|---|
| 2023 | if self.dataFrame: |
|---|
| 2024 | self.dataFrame.Clear() |
|---|
| 2025 | self.dataFrame.SetLabel('GSAS-II data display') |
|---|
| 2026 | dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES | wx.NO | wx.CANCEL) |
|---|
| 2027 | try: |
|---|
| 2028 | result = dlg.ShowModal() |
|---|
| 2029 | if result == wx.ID_OK: |
|---|
| 2030 | self.OnFileSaveMenu(event) |
|---|
| 2031 | if result != wx.ID_CANCEL: |
|---|
| 2032 | self.GSASprojectfile = '' |
|---|
| 2033 | self.PatternTree.SetItemText(self.root,'Loaded Data: ') |
|---|
| 2034 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 2035 | if self.HKL: self.HKL = [] |
|---|
| 2036 | if self.G2plotNB.plotList: |
|---|
| 2037 | self.G2plotNB.clear() |
|---|
| 2038 | finally: |
|---|
| 2039 | dlg.Destroy() |
|---|
| 2040 | |
|---|
| 2041 | def OnFileSave(self, event): |
|---|
| 2042 | '''Save the current project in response to the |
|---|
| 2043 | File/Save Project menu button |
|---|
| 2044 | ''' |
|---|
| 2045 | |
|---|
| 2046 | if self.GSASprojectfile: |
|---|
| 2047 | self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile) |
|---|
| 2048 | G2IO.ProjFileSave(self) |
|---|
| 2049 | else: |
|---|
| 2050 | self.OnFileSaveas(event) |
|---|
| 2051 | |
|---|
| 2052 | def OnFileSaveas(self, event): |
|---|
| 2053 | '''Save the current project in response to the |
|---|
| 2054 | File/Save as menu button |
|---|
| 2055 | ''' |
|---|
| 2056 | dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '', |
|---|
| 2057 | 'GSAS-II project file (*.gpx)|*.gpx',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 2058 | try: |
|---|
| 2059 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2060 | self.GSASprojectfile = dlg.GetPath() |
|---|
| 2061 | self.GSASprojectfile = G2IO.FileDlgFixExt(dlg,self.GSASprojectfile) |
|---|
| 2062 | self.PatternTree.SetItemText(self.root,'Saving project as'+self.GSASprojectfile) |
|---|
| 2063 | self.SetTitle("GSAS-II data tree: "+os.path.split(self.GSASprojectfile)[1]) |
|---|
| 2064 | G2IO.ProjFileSave(self) |
|---|
| 2065 | os.chdir(dlg.GetDirectory()) # to get Mac/Linux to change directory! |
|---|
| 2066 | finally: |
|---|
| 2067 | dlg.Destroy() |
|---|
| 2068 | |
|---|
| 2069 | def ExitMain(self, event): |
|---|
| 2070 | '''Called if the main window is closed''' |
|---|
| 2071 | if self.undofile: |
|---|
| 2072 | os.remove(self.undofile) |
|---|
| 2073 | sys.exit() |
|---|
| 2074 | |
|---|
| 2075 | def OnFileExit(self, event): |
|---|
| 2076 | '''Called in response to the File/Quit menu button''' |
|---|
| 2077 | if self.dataFrame: |
|---|
| 2078 | self.dataFrame.Clear() |
|---|
| 2079 | self.dataFrame.Destroy() |
|---|
| 2080 | self.Close() |
|---|
| 2081 | |
|---|
| 2082 | def OnExportPatterns(self,event): |
|---|
| 2083 | names = ['All'] |
|---|
| 2084 | exports = [] |
|---|
| 2085 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2086 | while item: |
|---|
| 2087 | name = self.PatternTree.GetItemText(item) |
|---|
| 2088 | if 'PWDR' in name: |
|---|
| 2089 | names.append(name) |
|---|
| 2090 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2091 | if names: |
|---|
| 2092 | dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names) |
|---|
| 2093 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2094 | sel = dlg.GetSelections() |
|---|
| 2095 | if sel[0] == 0: |
|---|
| 2096 | exports = names[1:] |
|---|
| 2097 | else: |
|---|
| 2098 | for x in sel: |
|---|
| 2099 | exports.append(names[x]) |
|---|
| 2100 | dlg.Destroy() |
|---|
| 2101 | if exports: |
|---|
| 2102 | dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '', |
|---|
| 2103 | 'GSAS fxye file (*.fxye)|*.fxye|xye file (*.xye)|*.xye', |
|---|
| 2104 | wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 2105 | try: |
|---|
| 2106 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2107 | powderfile = dlg.GetPath() |
|---|
| 2108 | powderfile = G2IO.FileDlgFixExt(dlg,powderfile) |
|---|
| 2109 | if 'fxye' in powderfile: |
|---|
| 2110 | G2IO.powderFxyeSave(self,exports,powderfile) |
|---|
| 2111 | else: #just xye |
|---|
| 2112 | G2IO.powderXyeSave(self,exports,powderfile) |
|---|
| 2113 | finally: |
|---|
| 2114 | dlg.Destroy() |
|---|
| 2115 | |
|---|
| 2116 | def OnExportPeakList(self,event): |
|---|
| 2117 | dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '', |
|---|
| 2118 | '(*.*)|*.*',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 2119 | try: |
|---|
| 2120 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2121 | self.peaklistfile = dlg.GetPath() |
|---|
| 2122 | self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile) |
|---|
| 2123 | file = open(self.peaklistfile,'w') |
|---|
| 2124 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2125 | while item: |
|---|
| 2126 | name = self.PatternTree.GetItemText(item) |
|---|
| 2127 | if 'PWDR' in name: |
|---|
| 2128 | item2, cookie2 = self.PatternTree.GetFirstChild(item) |
|---|
| 2129 | while item2: |
|---|
| 2130 | name2 = self.PatternTree.GetItemText(item2) |
|---|
| 2131 | if name2 == 'Peak List': |
|---|
| 2132 | peaks = self.PatternTree.GetItemPyData(item2) |
|---|
| 2133 | file.write("%s \n" % (name+' Peak List')) |
|---|
| 2134 | for peak in peaks: |
|---|
| 2135 | file.write("%10.5f %12.2f %10.3f %10.3f \n" % \ |
|---|
| 2136 | (peak[0],peak[2],peak[4],peak[6])) |
|---|
| 2137 | item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2) |
|---|
| 2138 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2139 | file.close() |
|---|
| 2140 | finally: |
|---|
| 2141 | dlg.Destroy() |
|---|
| 2142 | |
|---|
| 2143 | def OnExportHKL(self,event): |
|---|
| 2144 | dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '', |
|---|
| 2145 | '(*.*)|*.*',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 2146 | try: |
|---|
| 2147 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2148 | self.peaklistfile = dlg.GetPath() |
|---|
| 2149 | self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile) |
|---|
| 2150 | file = open(self.peaklistfile,'w') |
|---|
| 2151 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2152 | while item: |
|---|
| 2153 | name = self.PatternTree.GetItemText(item) |
|---|
| 2154 | if 'PWDR' in name: |
|---|
| 2155 | item2, cookie2 = self.PatternTree.GetFirstChild(item) |
|---|
| 2156 | while item2: |
|---|
| 2157 | name2 = self.PatternTree.GetItemText(item2) |
|---|
| 2158 | if name2 == 'Reflection Lists': |
|---|
| 2159 | data = self.PatternTree.GetItemPyData(item2) |
|---|
| 2160 | phases = data.keys() |
|---|
| 2161 | for phase in phases: |
|---|
| 2162 | peaks = data[phase] |
|---|
| 2163 | file.write("%s %s %s \n" % (name,phase,' Reflection List')) |
|---|
| 2164 | file.write('%s \n'%(' h k l m d-space 2-theta wid F**2')) |
|---|
| 2165 | for peak in peaks: |
|---|
| 2166 | FWHM = G2pwd.getgamFW(peak[7],peak[6])/50. #to get delta-2-theta in deg. |
|---|
| 2167 | file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \ |
|---|
| 2168 | (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8])) |
|---|
| 2169 | item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2) |
|---|
| 2170 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2171 | file.close() |
|---|
| 2172 | finally: |
|---|
| 2173 | dlg.Destroy() |
|---|
| 2174 | |
|---|
| 2175 | def OnExportPDF(self,event): |
|---|
| 2176 | #need S(Q) and G(R) to be saved here - probably best from selection? |
|---|
| 2177 | names = ['All'] |
|---|
| 2178 | exports = [] |
|---|
| 2179 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2180 | while item: |
|---|
| 2181 | name = self.PatternTree.GetItemText(item) |
|---|
| 2182 | if 'PDF' in name: |
|---|
| 2183 | names.append(name) |
|---|
| 2184 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2185 | if names: |
|---|
| 2186 | dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names) |
|---|
| 2187 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2188 | sel = dlg.GetSelections() |
|---|
| 2189 | if sel[0] == 0: |
|---|
| 2190 | exports = names[1:] |
|---|
| 2191 | else: |
|---|
| 2192 | for x in sel: |
|---|
| 2193 | exports.append(names[x]) |
|---|
| 2194 | dlg.Destroy() |
|---|
| 2195 | if exports: |
|---|
| 2196 | G2IO.PDFSave(self,exports) |
|---|
| 2197 | |
|---|
| 2198 | def OnExportPhase(self,event): |
|---|
| 2199 | event.Skip() |
|---|
| 2200 | |
|---|
| 2201 | def OnExportCIF(self,event): |
|---|
| 2202 | event.Skip() |
|---|
| 2203 | |
|---|
| 2204 | def OnMakePDFs(self,event): |
|---|
| 2205 | '''Calculates PDFs |
|---|
| 2206 | ''' |
|---|
| 2207 | tth2q = lambda t,w:4.0*math.pi*sind(t/2.0)/w |
|---|
| 2208 | TextList = ['All PWDR'] |
|---|
| 2209 | PDFlist = [] |
|---|
| 2210 | Names = [] |
|---|
| 2211 | if self.PatternTree.GetCount(): |
|---|
| 2212 | id, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2213 | while id: |
|---|
| 2214 | name = self.PatternTree.GetItemText(id) |
|---|
| 2215 | Names.append(name) |
|---|
| 2216 | if 'PWDR' in name: |
|---|
| 2217 | TextList.append(name) |
|---|
| 2218 | id, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2219 | if len(TextList) == 1: |
|---|
| 2220 | self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern') |
|---|
| 2221 | return |
|---|
| 2222 | dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE) |
|---|
| 2223 | try: |
|---|
| 2224 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2225 | result = dlg.GetSelections() |
|---|
| 2226 | for i in result: PDFlist.append(TextList[i]) |
|---|
| 2227 | if 0 in result: |
|---|
| 2228 | PDFlist = [item for item in TextList if item[:4] == 'PWDR'] |
|---|
| 2229 | for item in PDFlist: |
|---|
| 2230 | PWDRname = item[4:] |
|---|
| 2231 | Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname) |
|---|
| 2232 | Data = { |
|---|
| 2233 | 'Sample':{'Name':item,'Mult':1.0,'Add':0.0}, |
|---|
| 2234 | 'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0}, |
|---|
| 2235 | 'Container':{'Name':'','Mult':-1.0,'Add':0.0}, |
|---|
| 2236 | 'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{}, |
|---|
| 2237 | 'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0, |
|---|
| 2238 | 'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100], |
|---|
| 2239 | 'Lorch':True,} |
|---|
| 2240 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data) |
|---|
| 2241 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[]) |
|---|
| 2242 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[]) |
|---|
| 2243 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[]) |
|---|
| 2244 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[]) |
|---|
| 2245 | for item in self.ExportPDF: item.Enable(True) |
|---|
| 2246 | finally: |
|---|
| 2247 | dlg.Destroy() |
|---|
| 2248 | |
|---|
| 2249 | def GetPWDRdatafromTree(self,PWDRname): |
|---|
| 2250 | ''' Returns powder data from GSASII tree |
|---|
| 2251 | |
|---|
| 2252 | :param str PWDRname: a powder histogram name as obtained from |
|---|
| 2253 | :meth:`GSASIIstruct.GetHistogramNames` |
|---|
| 2254 | |
|---|
| 2255 | :returns: PWDRdata = powder data dictionary with |
|---|
| 2256 | Powder data arrays, Limits, Instrument Parameters, |
|---|
| 2257 | Sample Parameters |
|---|
| 2258 | ''' |
|---|
| 2259 | PWDRdata = {} |
|---|
| 2260 | try: |
|---|
| 2261 | PWDRdata.update(self.PatternTree.GetItemPyData(PWDRname)[0]) #wtFactor + ? |
|---|
| 2262 | except ValueError: |
|---|
| 2263 | PWDRdata['wtFactor'] = 1.0 |
|---|
| 2264 | PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays |
|---|
| 2265 | PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits')) |
|---|
| 2266 | PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background')) |
|---|
| 2267 | PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters')) |
|---|
| 2268 | PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters')) |
|---|
| 2269 | PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists')) |
|---|
| 2270 | if 'ranId' not in PWDRdata['Sample Parameters']: |
|---|
| 2271 | PWDRdata['Sample Parameters']['ranId'] = ran.randint(0,sys.maxint) |
|---|
| 2272 | PWDRdata['ranId'] = PWDRdata['Sample Parameters']['ranId'] |
|---|
| 2273 | return PWDRdata |
|---|
| 2274 | |
|---|
| 2275 | def GetHKLFdatafromTree(self,HKLFname): |
|---|
| 2276 | ''' Returns single crystal data from GSASII tree |
|---|
| 2277 | |
|---|
| 2278 | :param str HKLFname: a single crystal histogram name as obtained |
|---|
| 2279 | from |
|---|
| 2280 | :meth:`GSASIIstruct.GetHistogramNames` |
|---|
| 2281 | |
|---|
| 2282 | :returns: HKLFdata = single crystal data list of reflections |
|---|
| 2283 | |
|---|
| 2284 | ''' |
|---|
| 2285 | HKLFdata = {} |
|---|
| 2286 | try: |
|---|
| 2287 | HKLFdata.update(self.PatternTree.GetItemPyData(HKLFname)[0]) #wtFactor + ? |
|---|
| 2288 | except ValueError: |
|---|
| 2289 | HKLFdata['wtFactor'] = 1.0 |
|---|
| 2290 | HKLFdata['Data'] = self.PatternTree.GetItemPyData(HKLFname)[1] |
|---|
| 2291 | HKLFdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,HKLFname,'Instrument Parameters')) |
|---|
| 2292 | return HKLFdata |
|---|
| 2293 | |
|---|
| 2294 | def GetPhaseData(self): |
|---|
| 2295 | '''Returns a list of defined phases. Used only in GSASIIgrid |
|---|
| 2296 | Note routine :meth:`GSASIIstruct.GetPhaseData` also exists. |
|---|
| 2297 | ''' |
|---|
| 2298 | phaseData = {} |
|---|
| 2299 | if G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 2300 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 2301 | else: |
|---|
| 2302 | print 'no phases to be refined' |
|---|
| 2303 | return |
|---|
| 2304 | if sub: |
|---|
| 2305 | item, cookie = self.PatternTree.GetFirstChild(sub) |
|---|
| 2306 | while item: |
|---|
| 2307 | phaseName = self.PatternTree.GetItemText(item) |
|---|
| 2308 | phaseData[phaseName] = self.PatternTree.GetItemPyData(item) |
|---|
| 2309 | if 'ranId' not in phaseData[phaseName]: |
|---|
| 2310 | phaseData[phaseName]['ranId'] = ran.randint(0,sys.maxint) |
|---|
| 2311 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
|---|
| 2312 | return phaseData |
|---|
| 2313 | |
|---|
| 2314 | def GetUsedHistogramsAndPhasesfromTree(self): |
|---|
| 2315 | ''' Returns all histograms that are found in any phase |
|---|
| 2316 | and any phase that uses a histogram |
|---|
| 2317 | :returns: two dicts: |
|---|
| 2318 | |
|---|
| 2319 | * Histograms = dictionary of histograms as {name:data,...} |
|---|
| 2320 | * Phases = dictionary of phases that use histograms |
|---|
| 2321 | ''' |
|---|
| 2322 | phaseData = self.GetPhaseData() |
|---|
| 2323 | if not phaseData: |
|---|
| 2324 | return {},{} |
|---|
| 2325 | Histograms = {} |
|---|
| 2326 | Phases = {} |
|---|
| 2327 | pId = 0 |
|---|
| 2328 | hId = 0 |
|---|
| 2329 | for phase in phaseData: |
|---|
| 2330 | Phase = phaseData[phase] |
|---|
| 2331 | if Phase['Histograms']: |
|---|
| 2332 | if phase not in Phases: |
|---|
| 2333 | Phase['pId'] = pId |
|---|
| 2334 | pId += 1 |
|---|
| 2335 | Phases[phase] = Phase |
|---|
| 2336 | for hist in Phase['Histograms']: |
|---|
| 2337 | if hist not in Histograms: |
|---|
| 2338 | item = G2gd.GetPatternTreeItemId(self,self.root,hist) |
|---|
| 2339 | if 'PWDR' in hist[:4]: |
|---|
| 2340 | Histograms[hist] = self.GetPWDRdatafromTree(item) |
|---|
| 2341 | elif 'HKLF' in hist[:4]: |
|---|
| 2342 | Histograms[hist] = self.GetHKLFdatafromTree(item) |
|---|
| 2343 | #future restraint, etc. histograms here |
|---|
| 2344 | Histograms[hist]['hId'] = hId |
|---|
| 2345 | hId += 1 |
|---|
| 2346 | return Histograms,Phases |
|---|
| 2347 | |
|---|
| 2348 | class ViewParmDialog(wx.Dialog): |
|---|
| 2349 | '''Window to show all parameters in the refinement. |
|---|
| 2350 | Called from :meth:`OnViewLSParms` |
|---|
| 2351 | ''' |
|---|
| 2352 | def __init__(self,parent,title,parmDict): |
|---|
| 2353 | wx.Dialog.__init__(self,parent,-1,title,size=(300,430), |
|---|
| 2354 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
|---|
| 2355 | panel = wx.Panel(self,size=(300,430)) |
|---|
| 2356 | parmNames = parmDict.keys() |
|---|
| 2357 | parmNames.sort() |
|---|
| 2358 | parmText = ' p:h:Parameter refine? value\n' |
|---|
| 2359 | for name in parmNames: |
|---|
| 2360 | parmData = parmDict[name] |
|---|
| 2361 | try: |
|---|
| 2362 | parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0]) |
|---|
| 2363 | except TypeError: |
|---|
| 2364 | pass |
|---|
| 2365 | parmTable = wx.TextCtrl(panel,-1,parmText, |
|---|
| 2366 | style=wx.TE_MULTILINE|wx.TE_READONLY,size=(290,400)) |
|---|
| 2367 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2368 | mainSizer.Add(parmTable) |
|---|
| 2369 | panel.SetSizer(mainSizer) |
|---|
| 2370 | |
|---|
| 2371 | def OnViewLSParms(self,event): |
|---|
| 2372 | '''Displays a window showing all parameters in the refinement. |
|---|
| 2373 | Called from the Calculate/View LS Parms menu. |
|---|
| 2374 | ''' |
|---|
| 2375 | parmDict = {} |
|---|
| 2376 | Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree() |
|---|
| 2377 | rigidbodyDict = self.PatternTree.GetItemPyData( |
|---|
| 2378 | G2gd.GetPatternTreeItemId(self,self.root,'Rigid bodies')) |
|---|
| 2379 | rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False) |
|---|
| 2380 | rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]}) |
|---|
| 2381 | Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False) |
|---|
| 2382 | hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False) |
|---|
| 2383 | histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False) |
|---|
| 2384 | varyList = rbVary+phaseVary+hapVary+histVary |
|---|
| 2385 | parmDict.update(rbDict) |
|---|
| 2386 | parmDict.update(phaseDict) |
|---|
| 2387 | parmDict.update(hapDict) |
|---|
| 2388 | parmDict.update(histDict) |
|---|
| 2389 | for parm in parmDict: |
|---|
| 2390 | if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2', |
|---|
| 2391 | 'Omega','Chi','Phi','nDebye','nPeaks']: |
|---|
| 2392 | parmDict[parm] = [parmDict[parm],' '] |
|---|
| 2393 | elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']: |
|---|
| 2394 | parmDict[parm] = [parmDict[parm],' '] |
|---|
| 2395 | elif parm in varyList: |
|---|
| 2396 | parmDict[parm] = [parmDict[parm],'True'] |
|---|
| 2397 | else: |
|---|
| 2398 | parmDict[parm] = [parmDict[parm],'False'] |
|---|
| 2399 | parmDict[' Num refined'] = [len(varyList),''] |
|---|
| 2400 | dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict) |
|---|
| 2401 | try: |
|---|
| 2402 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2403 | print 'do something with changes?? - No!' |
|---|
| 2404 | finally: |
|---|
| 2405 | dlg.Destroy() |
|---|
| 2406 | |
|---|
| 2407 | def OnRefine(self,event): |
|---|
| 2408 | '''Perform a refinement. |
|---|
| 2409 | Called from the Calculate/Refine menu. |
|---|
| 2410 | ''' |
|---|
| 2411 | self.OnFileSave(event) |
|---|
| 2412 | # check that constraints are OK here |
|---|
| 2413 | errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile) |
|---|
| 2414 | if errmsg: |
|---|
| 2415 | print('Error in constraints:\n'+errmsg+ |
|---|
| 2416 | '\nRefinement not possible') |
|---|
| 2417 | self.ErrorDialog('Constraint Error', |
|---|
| 2418 | 'Error in constraints:\n'+errmsg+ |
|---|
| 2419 | '\nRefinement not possible') |
|---|
| 2420 | return |
|---|
| 2421 | if warnmsg: |
|---|
| 2422 | print('Conflict between refinment flag settings and constraints:\n'+ |
|---|
| 2423 | warnmsg+'\nRefinement not possible') |
|---|
| 2424 | self.ErrorDialog('Refinement Flag Error', |
|---|
| 2425 | 'Conflict between refinment flag settings and constraints:\n'+ |
|---|
| 2426 | warnmsg+ |
|---|
| 2427 | '\nRefinement not possible') |
|---|
| 2428 | return |
|---|
| 2429 | #works - but it'd be better if it could restore plots |
|---|
| 2430 | dlg = wx.ProgressDialog('Residual','All data Rw =',101.0, |
|---|
| 2431 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT) |
|---|
| 2432 | screenSize = wx.ClientDisplayRect() |
|---|
| 2433 | Size = dlg.GetSize() |
|---|
| 2434 | Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x |
|---|
| 2435 | dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5)) |
|---|
| 2436 | dlg.SetSize(Size) |
|---|
| 2437 | Rw = 100.00 |
|---|
| 2438 | try: |
|---|
| 2439 | Rw = G2stMn.Refine(self.GSASprojectfile,dlg) |
|---|
| 2440 | finally: |
|---|
| 2441 | dlg.Destroy() |
|---|
| 2442 | oldId = self.PatternTree.GetSelection() |
|---|
| 2443 | oldName = self.PatternTree.GetItemText(oldId) |
|---|
| 2444 | parentId = self.PatternTree.GetItemParent(oldId) |
|---|
| 2445 | parentName = '' |
|---|
| 2446 | if parentId: |
|---|
| 2447 | parentName = self.PatternTree.GetItemText(parentId) |
|---|
| 2448 | dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rw =%.3f'%(Rw),wx.OK|wx.CANCEL) |
|---|
| 2449 | try: |
|---|
| 2450 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2451 | Id = 0 |
|---|
| 2452 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 2453 | if self.HKL: self.HKL = [] |
|---|
| 2454 | if self.G2plotNB.plotList: |
|---|
| 2455 | self.G2plotNB.clear() |
|---|
| 2456 | G2IO.ProjFileOpen(self) |
|---|
| 2457 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2458 | while item and not Id: |
|---|
| 2459 | name = self.PatternTree.GetItemText(item) |
|---|
| 2460 | if name[:4] in ['PWDR','HKLF']: |
|---|
| 2461 | Id = item |
|---|
| 2462 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2463 | if parentName: |
|---|
| 2464 | parentId = G2gd.GetPatternTreeItemId(self, self.root, parentName) |
|---|
| 2465 | if parentId: |
|---|
| 2466 | itemId = G2gd.GetPatternTreeItemId(self, parentId, oldName) |
|---|
| 2467 | else: |
|---|
| 2468 | itemId = G2gd.GetPatternTreeItemId(self, self.root, oldName) |
|---|
| 2469 | self.PatternTree.SelectItem(itemId) |
|---|
| 2470 | elif Id: |
|---|
| 2471 | self.PatternTree.SelectItem(Id) |
|---|
| 2472 | finally: |
|---|
| 2473 | dlg.Destroy() |
|---|
| 2474 | |
|---|
| 2475 | def OnSeqRefine(self,event): |
|---|
| 2476 | '''Perform a sequential refinement. |
|---|
| 2477 | Called from the Calculate/Sequential refine menu. |
|---|
| 2478 | ''' |
|---|
| 2479 | Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results') |
|---|
| 2480 | if not Id: |
|---|
| 2481 | Id = self.PatternTree.AppendItem(self.root,text='Sequental results') |
|---|
| 2482 | self.PatternTree.SetItemPyData(Id,{}) |
|---|
| 2483 | self.OnFileSave(event) |
|---|
| 2484 | # check that constraints are OK here |
|---|
| 2485 | errmsg, warnmsg = G2stIO.CheckConstraints(self.GSASprojectfile) |
|---|
| 2486 | if errmsg: |
|---|
| 2487 | print('Error in constraints:\n'+errmsg+ |
|---|
| 2488 | '\nRefinement not possible') |
|---|
| 2489 | self.ErrorDialog('Constraint Error', |
|---|
| 2490 | 'Error in constraints:\n'+errmsg+ |
|---|
| 2491 | '\nRefinement not possible') |
|---|
| 2492 | return |
|---|
| 2493 | if warnmsg: |
|---|
| 2494 | print('Conflict between refinment flag settings and constraints:\n'+ |
|---|
| 2495 | warnmsg+'\nRefinement not possible') |
|---|
| 2496 | self.ErrorDialog('Refinement Flag Error', |
|---|
| 2497 | 'Conflict between refinment flag settings and constraints:\n'+ |
|---|
| 2498 | warnmsg+'\nRefinement not possible') |
|---|
| 2499 | return |
|---|
| 2500 | dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0, |
|---|
| 2501 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT) |
|---|
| 2502 | screenSize = wx.ClientDisplayRect() |
|---|
| 2503 | Size = dlg.GetSize() |
|---|
| 2504 | Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x |
|---|
| 2505 | dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5)) |
|---|
| 2506 | dlg.SetSize(Size) |
|---|
| 2507 | try: |
|---|
| 2508 | G2stMn.SeqRefine(self.GSASprojectfile,dlg) |
|---|
| 2509 | finally: |
|---|
| 2510 | dlg.Destroy() |
|---|
| 2511 | dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK|wx.CANCEL) |
|---|
| 2512 | try: |
|---|
| 2513 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2514 | Id = 0 |
|---|
| 2515 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 2516 | if self.HKL: self.HKL = [] |
|---|
| 2517 | if self.G2plotNB.plotList: |
|---|
| 2518 | self.G2plotNB.clear() |
|---|
| 2519 | G2IO.ProjFileOpen(self) |
|---|
| 2520 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2521 | while item and not Id: |
|---|
| 2522 | name = self.PatternTree.GetItemText(item) |
|---|
| 2523 | if name[:4] in ['PWDR','HKLF']: |
|---|
| 2524 | Id = item |
|---|
| 2525 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2526 | if Id: |
|---|
| 2527 | self.PatternTree.SelectItem(Id) |
|---|
| 2528 | finally: |
|---|
| 2529 | dlg.Destroy() |
|---|
| 2530 | |
|---|
| 2531 | def ErrorDialog(self,title,message,parent=None, wtype=wx.OK): |
|---|
| 2532 | 'Display an error message' |
|---|
| 2533 | result = None |
|---|
| 2534 | if parent is None: |
|---|
| 2535 | dlg = wx.MessageDialog(self, message, title, wtype) |
|---|
| 2536 | else: |
|---|
| 2537 | dlg = wx.MessageDialog(parent, message, title, wtype) |
|---|
| 2538 | dlg.CenterOnParent() # not working on Mac |
|---|
| 2539 | try: |
|---|
| 2540 | result = dlg.ShowModal() |
|---|
| 2541 | finally: |
|---|
| 2542 | dlg.Destroy() |
|---|
| 2543 | return result |
|---|
| 2544 | |
|---|
| 2545 | class GSASIImain(wx.App): |
|---|
| 2546 | '''Defines a wxApp for GSAS-II |
|---|
| 2547 | |
|---|
| 2548 | Creates a wx frame (self.main) which contains the display of the |
|---|
| 2549 | data tree. |
|---|
| 2550 | ''' |
|---|
| 2551 | def OnInit(self): |
|---|
| 2552 | '''Called automatically when the app is created.''' |
|---|
| 2553 | self.main = GSASII(None) |
|---|
| 2554 | self.main.Show() |
|---|
| 2555 | self.SetTopWindow(self.main) |
|---|
| 2556 | return True |
|---|
| 2557 | def MacOpenFile(self, filename): |
|---|
| 2558 | '''Called on Mac every time a file is dropped on the app when it is running, |
|---|
| 2559 | treat this like a File/Open project menu action. |
|---|
| 2560 | Should be ignored on other platforms |
|---|
| 2561 | ''' |
|---|
| 2562 | self.main.OnFileOpen(None,filename) |
|---|
| 2563 | |
|---|
| 2564 | def main(): |
|---|
| 2565 | '''Start up the GSAS-II application''' |
|---|
| 2566 | #application = GSASIImain() # don't redirect output, someday we |
|---|
| 2567 | # may want to do this if we can |
|---|
| 2568 | application = GSASIImain(0) |
|---|
| 2569 | if wxInspector: wxeye.InspectionTool().Show() |
|---|
| 2570 | |
|---|
| 2571 | #application.main.OnRefine(None) |
|---|
| 2572 | application.MainLoop() |
|---|
| 2573 | |
|---|
| 2574 | if __name__ == '__main__': |
|---|
| 2575 | main() # start the GUI |
|---|
