| 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: 2012-02-03 20:55:41 +0000 (Fri, 03 Feb 2012) $ |
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| 6 | # $Author: toby $ |
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| 7 | # $Revision: 469 $ |
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| 8 | # $URL: trunk/GSASII.py $ |
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| 9 | # $Id: GSASII.py 469 2012-02-03 20:55:41Z toby $ |
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| 10 | ########### SVN repository information ################### |
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| 11 | |
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| 12 | import os |
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| 13 | import os.path as ospath |
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| 14 | import sys |
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| 15 | import math |
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| 16 | import cPickle |
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| 17 | import time |
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| 18 | import copy |
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| 19 | import glob |
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| 20 | import imp |
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| 21 | import inspect |
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| 22 | import numpy as np |
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| 23 | import scipy as sp |
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| 24 | import wx |
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| 25 | import matplotlib as mpl |
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| 26 | import wx.lib.inspection as wxeye |
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| 27 | |
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| 28 | # load the GSAS routines |
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| 29 | import GSASIIpath |
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| 30 | import GSASIIIO as G2IO |
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| 31 | import GSASIIgrid as G2gd |
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| 32 | import GSASIIplot as G2plt |
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| 33 | import GSASIIpwdGUI as G2pdG |
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| 34 | import GSASIIspc as G2spc |
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| 35 | import GSASIIstruct as G2str |
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| 36 | import GSASIImapvars as G2mv |
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| 37 | import GSASIIsolve as G2sol |
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| 38 | import OpenGL as ogl |
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| 39 | |
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| 40 | #wx inspector - use as needed |
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| 41 | wxInspector = False |
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| 42 | |
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| 43 | # print versions |
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| 44 | print "Available python module versions for GSASII:" |
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| 45 | print "python: ",sys.version[:5] |
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| 46 | print "wxpython: ",wx.__version__ |
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| 47 | print "matplotlib: ",mpl.__version__ |
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| 48 | print "numpy: ",np.__version__ |
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| 49 | print "scipy: ",sp.__version__ |
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| 50 | print "OpenGL: ",ogl.__version__ |
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| 51 | try: |
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| 52 | import mkl |
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| 53 | print "Max threads ",mkl.get_max_threads() |
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| 54 | except: |
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| 55 | print "MKL module not present" |
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| 56 | __version__ = '0.1.5' |
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| 57 | G2gd.__version__ = __version__ |
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| 58 | print "This is GSAS-II version: ",__version__ |
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| 59 | |
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| 60 | # useful degree trig functions |
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| 61 | sind = lambda x: math.sin(x*math.pi/180.) |
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| 62 | cosd = lambda x: math.cos(x*math.pi/180.) |
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| 63 | tand = lambda x: math.tan(x*math.pi/180.) |
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| 64 | asind = lambda x: 180.*math.asin(x)/math.pi |
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| 65 | acosd = lambda x: 180.*math.acos(x)/math.pi |
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| 66 | atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi |
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| 67 | |
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| 68 | def create(parent): |
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| 69 | return GSASII(parent) |
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| 70 | |
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| 71 | [wxID_PATTERNTREE, |
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| 72 | ] = [wx.NewId() for _init_ctrls in range(1)] |
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| 73 | |
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| 74 | [wxID_FILECLOSE, wxID_FILEEXIT, wxID_FILEOPEN, wxID_FILESAVE, wxID_FILESAVEAS, |
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| 75 | wxID_REFINE, wxID_SOLVE, wxID_MAKEPDFS, wxID_VIEWLSPARMS, wxID_SEQREFINE, |
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| 76 | ] = [wx.NewId() for _init_coll_File_Items in range(10)] |
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| 77 | |
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| 78 | [wxID_PWDRREAD,wxID_SNGLREAD,wxID_ADDPHASE,wxID_DELETEPHASE, |
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| 79 | wxID_DATADELETE,wxID_READPEAKS,wxID_PWDSUM,wxID_IMGREAD, |
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| 80 | wxID_IMSUM, wxID_DATARENAME, |
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| 81 | ] = [wx.NewId() for _init_coll_Data_Items in range(10)] |
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| 82 | |
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| 83 | [wxID_IMPORT, wxID_IMPORTPATTERN, wxID_IMPORTHKL |
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| 84 | #, wxID_IMPORTPHASE, |
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| 85 | #wxID_IMPORTCIF, wxID_IMPORTPDB, |
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| 86 | ] = [wx.NewId() for _init_coll_Import_Items in range(3)] |
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| 87 | |
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| 88 | [wxID_EXPORT, wxID_EXPORTPATTERN, wxID_EXPORTHKL, wxID_EXPORTPHASE, |
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| 89 | wxID_EXPORTCIF, wxID_EXPORTPEAKLIST, wxID_EXPORTPDF, |
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| 90 | ] = [wx.NewId() for _init_coll_Export_Items in range(7)] |
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| 91 | |
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| 92 | class GSASII(wx.Frame): |
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| 93 | |
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| 94 | def _init_coll_GSASIIMenu_Menus(self, parent): |
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| 95 | parent.Append(menu=self.File, title='File') |
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| 96 | parent.Append(menu=self.Data, title='Data') |
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| 97 | parent.Append(menu=self.Calculate, title='Calculate') |
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| 98 | parent.Append(menu=self.Import, title='Import') |
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| 99 | parent.Append(menu=self.Export, title='Export') |
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| 100 | parent.Append(menu=G2gd.MyHelp(self,helpType='Data tree'),title='&Help' ) |
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| 101 | |
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| 102 | def _init_coll_File_Items(self, parent): |
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| 103 | parent.Append(help='Open a gsasii project file (*.gpx)', id=wxID_FILEOPEN, |
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| 104 | kind=wx.ITEM_NORMAL,text='Open project...') |
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| 105 | parent.Append(help='Save project to old file', id=wxID_FILESAVE, |
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| 106 | kind=wx.ITEM_NORMAL,text='Save project') |
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| 107 | parent.Append(help='Save project to new file', id=wxID_FILESAVEAS, |
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| 108 | kind=wx.ITEM_NORMAL,text='Save As...') |
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| 109 | parent.Append(help='Close project, saving is optional', id=wxID_FILECLOSE, |
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| 110 | kind=wx.ITEM_NORMAL,text='Close project') |
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| 111 | parent.Append(help='Exit from gsasii', id=wxID_FILEEXIT, kind=wx.ITEM_NORMAL, |
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| 112 | text='Exit') |
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| 113 | self.Bind(wx.EVT_MENU, self.OnFileOpen, id=wxID_FILEOPEN) |
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| 114 | self.Bind(wx.EVT_MENU, self.OnFileSave, id=wxID_FILESAVE) |
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| 115 | self.Bind(wx.EVT_MENU, self.OnFileSaveas, id=wxID_FILESAVEAS) |
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| 116 | self.Bind(wx.EVT_MENU, self.OnFileClose, id=wxID_FILECLOSE) |
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| 117 | self.Bind(wx.EVT_MENU, self.OnFileExit, id=wxID_FILEEXIT) |
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| 118 | |
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| 119 | def _init_coll_Data_Items(self,parent): |
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| 120 | parent.Append(help='', id=wxID_PWDRREAD, kind=wx.ITEM_NORMAL, |
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| 121 | text='Read powder data...') |
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| 122 | parent.Append(help='',id=wxID_IMGREAD, kind=wx.ITEM_NORMAL, |
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| 123 | text='Read image data...') |
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| 124 | parent.Append(help='',id=wxID_READPEAKS, kind=wx.ITEM_NORMAL, |
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| 125 | text='Read Powder Pattern Peaks...') |
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| 126 | parent.Append(help='', id=wxID_SNGLREAD, kind=wx.ITEM_NORMAL, |
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| 127 | text='Read single crystal data...') |
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| 128 | parent.Append(help='', id=wxID_PWDSUM, kind=wx.ITEM_NORMAL, |
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| 129 | text='Sum powder data') |
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| 130 | parent.Append(help='',id=wxID_IMSUM, kind=wx.ITEM_NORMAL, |
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| 131 | text='Sum image data') |
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| 132 | parent.Append(help='', id=wxID_ADDPHASE, kind=wx.ITEM_NORMAL, |
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| 133 | text='Add phase') |
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| 134 | parent.Append(help='', id=wxID_DELETEPHASE, kind=wx.ITEM_NORMAL, |
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| 135 | text='Delete phase') |
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| 136 | parent.Append(help='', id=wxID_DATARENAME, kind=wx.ITEM_NORMAL, |
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| 137 | text='Rename data') |
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| 138 | parent.Append(help='', id=wxID_DATADELETE, kind=wx.ITEM_NORMAL, |
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| 139 | text='Delete data') |
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| 140 | self.Bind(wx.EVT_MENU, self.OnPwdrRead, id=wxID_PWDRREAD) |
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| 141 | self.Bind(wx.EVT_MENU, self.OnPwdrSum, id=wxID_PWDSUM) |
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| 142 | self.Bind(wx.EVT_MENU, self.OnReadPowderPeaks, id=wxID_READPEAKS) |
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| 143 | self.Bind(wx.EVT_MENU, self.OnImageRead, id=wxID_IMGREAD) |
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| 144 | self.Bind(wx.EVT_MENU, self.OnImageSum, id=wxID_IMSUM) |
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| 145 | self.Bind(wx.EVT_MENU, self.OnSnglRead, id=wxID_SNGLREAD) |
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| 146 | self.Bind(wx.EVT_MENU, self.OnAddPhase, id=wxID_ADDPHASE) |
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| 147 | self.Bind(wx.EVT_MENU, self.OnDeletePhase, id=wxID_DELETEPHASE) |
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| 148 | self.Bind(wx.EVT_MENU, self.OnRenameData, id=wxID_DATARENAME) |
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| 149 | self.Bind(wx.EVT_MENU, self.OnDataDelete, id=wxID_DATADELETE) |
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| 150 | |
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| 151 | def _init_coll_Calculate_Items(self,parent): |
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| 152 | self.MakePDF = parent.Append(help='Make new PDFs from selected powder patterns', |
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| 153 | id=wxID_MAKEPDFS, kind=wx.ITEM_NORMAL,text='Make new PDFs') |
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| 154 | self.Bind(wx.EVT_MENU, self.OnMakePDFs, id=wxID_MAKEPDFS) |
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| 155 | self.ViewLSParms = parent.Append(help='View least squares parameters', |
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| 156 | id=wxID_VIEWLSPARMS, kind=wx.ITEM_NORMAL,text='View LS parms') |
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| 157 | self.Bind(wx.EVT_MENU, self.OnViewLSParms, id=wxID_VIEWLSPARMS) |
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| 158 | self.Refine = parent.Append(help='', id=wxID_REFINE, kind=wx.ITEM_NORMAL, |
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| 159 | text='Refine') |
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| 160 | self.Refine.Enable(False) |
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| 161 | self.Bind(wx.EVT_MENU, self.OnRefine, id=wxID_REFINE) |
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| 162 | self.SeqRefine = parent.Append(help='', id=wxID_SEQREFINE, kind=wx.ITEM_NORMAL, |
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| 163 | text='Sequental refine') |
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| 164 | self.SeqRefine.Enable(False) |
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| 165 | self.Bind(wx.EVT_MENU, self.OnSeqRefine, id=wxID_SEQREFINE) |
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| 166 | self.Solve = parent.Append(help='', id=wxID_SOLVE, kind=wx.ITEM_NORMAL, |
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| 167 | text='Solve') |
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| 168 | self.Solve.Enable(False) |
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| 169 | self.Bind(wx.EVT_MENU, self.OnSolve, id=wxID_SOLVE) |
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| 170 | |
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| 171 | def _init_Import_Phase(self,parent): |
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| 172 | '''import all the G2importphase*.py files that are found in the |
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| 173 | path and configure the Import Phase menus accordingly |
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| 174 | ''' |
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| 175 | |
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| 176 | path2GSAS2 = os.path.dirname(os.path.realpath(__file__)) # location of this file |
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| 177 | pathlist = sys.path[:] |
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| 178 | if path2GSAS2 not in pathlist: pathlist.append(path2GSAS2) |
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| 179 | filelist = [] |
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| 180 | for path in pathlist: |
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| 181 | for filename in glob.iglob(os.path.join(path, "G2importphase*.py")): |
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| 182 | filelist.append(filename) |
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| 183 | #print 'found',filename |
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| 184 | filelist = sorted(list(set(filelist))) # remove duplicates |
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| 185 | self.ImportPhaseReaderlist = [] |
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| 186 | for filename in filelist: |
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| 187 | path,rootname = os.path.split(filename) |
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| 188 | pkg = os.path.splitext(rootname)[0] |
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| 189 | try: |
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| 190 | fp = None |
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| 191 | fp, fppath,desc = imp.find_module(pkg,[path,]) |
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| 192 | pkg = imp.load_module(pkg,fp,fppath,desc) |
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| 193 | for clss in inspect.getmembers(pkg): # find classes defined in package |
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| 194 | if clss[0].startswith('_'): continue |
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| 195 | if inspect.isclass(clss[1]): |
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| 196 | # check if we have the required methods |
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| 197 | for m in 'Reader','ExtensionValidator','ContentsValidator': |
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| 198 | if not hasattr(clss[1],m): break |
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| 199 | if not callable(getattr(clss[1],m)): break |
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| 200 | else: |
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| 201 | reader = clss[1]() # create a phase import instance |
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| 202 | self.ImportPhaseReaderlist.append(reader) |
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| 203 | except AttributeError: |
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| 204 | print 'Import_Phase: Attribute Error',filename |
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| 205 | pass |
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| 206 | except ImportError: |
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| 207 | print 'Import_Phase: Error importing file',filename |
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| 208 | pass |
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| 209 | finally: |
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| 210 | if fp: fp.close() |
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| 211 | item = parent.Append(wx.ID_ANY, help='Import phase data', |
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| 212 | kind=wx.ITEM_NORMAL,text='Import Phase (generic)...') |
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| 213 | self.Bind(wx.EVT_MENU, self.OnImportPhaseGeneric, id=item.GetId()) |
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| 214 | submenu = wx.Menu() |
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| 215 | item = parent.AppendMenu(wx.ID_ANY, 'Import Phase (specific)', |
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| 216 | submenu, |
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| 217 | help='Import phase data') |
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| 218 | self.PhaseImportMenuId = {} |
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| 219 | for reader in self.ImportPhaseReaderlist: |
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| 220 | item = submenu.Append(wx.ID_ANY, |
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| 221 | help='Import specific format phase data', |
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| 222 | kind=wx.ITEM_NORMAL, |
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| 223 | text='Import Phase '+reader.formatName+'...') |
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| 224 | self.PhaseImportMenuId[item.GetId()] = reader |
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| 225 | self.Bind(wx.EVT_MENU, self.OnImportPhaseGeneric, id=item.GetId()) |
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| 226 | |
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| 227 | def OnImportPhaseGeneric(self,event): |
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| 228 | # find out which format was requested |
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| 229 | reader = self.PhaseImportMenuId.get(event.GetId()) |
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| 230 | if reader is None: |
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| 231 | #print "use all formats" |
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| 232 | readerlist = self.ImportPhaseReaderlist |
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| 233 | choices = "any file (*.*)|*.*" |
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| 234 | extdict = {} |
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| 235 | # compile a list of allowed extensions |
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| 236 | for rd in readerlist: |
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| 237 | fmt = rd.formatName |
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| 238 | for extn in rd.extensionlist: |
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| 239 | if not extdict.get(extn): extdict[extn] = [] |
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| 240 | extdict[extn] += [fmt,] |
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| 241 | for extn in sorted(extdict.keys(), |
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| 242 | cmp=lambda x,y: cmp(x.lower(), y.lower())): |
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| 243 | fmt = '' |
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| 244 | for f in extdict[extn]: |
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| 245 | if fmt != "": fmt += ', ' |
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| 246 | fmt += f |
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| 247 | choices += "|" + fmt + " file (*" + extn + ")|*" + extn |
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| 248 | else: |
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| 249 | readerlist = [reader,] |
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| 250 | # compile a list of allowed extensions |
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| 251 | choices = reader.formatName + " file (" |
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| 252 | w = "" |
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| 253 | for extn in reader.extensionlist: |
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| 254 | if w != "": w += ";" |
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| 255 | w += "*" + extn |
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| 256 | choices += w + ")|" + w |
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| 257 | if not reader.strictExtension: |
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| 258 | choices += "|any file (*.*)|*.*" |
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| 259 | # get the file |
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| 260 | dlg = wx.FileDialog( |
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| 261 | self, message="Choose phase input file", |
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| 262 | #defaultDir=os.getcwd(), |
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| 263 | defaultFile="", |
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| 264 | wildcard=choices, |
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| 265 | style=wx.OPEN | wx.CHANGE_DIR |
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| 266 | ) |
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| 267 | try: |
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| 268 | if dlg.ShowModal() == wx.ID_OK: |
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| 269 | file = dlg.GetPath() |
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| 270 | else: # cancel was pressed |
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| 271 | return |
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| 272 | finally: |
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| 273 | dlg.Destroy() |
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| 274 | # set what formats are compatible with this file |
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| 275 | primaryReaders = [] |
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| 276 | secondaryReaders = [] |
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| 277 | for reader in readerlist: |
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| 278 | flag = reader.ExtensionValidator(file) |
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| 279 | if flag is None: |
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| 280 | secondaryReaders.append(reader) |
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| 281 | elif flag: |
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| 282 | primaryReaders.append(reader) |
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| 283 | if len(secondaryReaders) + len(primaryReaders) == 0: |
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| 284 | self.ErrorDialog('No matching format for file '+file,'No Format') |
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| 285 | return |
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| 286 | |
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| 287 | fp = None |
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| 288 | try: |
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| 289 | fp = open(file,'r') |
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| 290 | # try the file first with Readers that specify the |
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| 291 | # files extension and later with ones that allow it |
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| 292 | for rd in primaryReaders+secondaryReaders: |
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| 293 | if not rd.ContentsValidator(fp): |
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| 294 | continue # rejected on cursory check |
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| 295 | #flag = rd.Reader(file,fp,self) |
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| 296 | try: |
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| 297 | flag = rd.Reader(file,fp,self) |
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| 298 | except: |
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| 299 | self.ErrorDialog('Error reading file '+file |
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| 300 | +' with format '+ rd.formatName, |
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| 301 | 'Read Error') |
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| 302 | continue |
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| 303 | if not flag: continue |
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| 304 | dlg = wx.TextEntryDialog( # allow editing of phase name |
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| 305 | self, 'Enter the name for the new phase', |
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| 306 | 'Edit phase name', rd.Phase['General']['Name'], |
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| 307 | style=wx.OK) |
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| 308 | #dlg.SetValue("Python is the best!") |
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| 309 | dlg.CenterOnParent() |
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| 310 | if dlg.ShowModal() == wx.ID_OK: |
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| 311 | rd.Phase['General']['Name'] = dlg.GetValue() |
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| 312 | dlg.Destroy() |
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| 313 | PhaseName = rd.Phase['General']['Name'] |
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| 314 | if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
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| 315 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
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| 316 | else: |
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| 317 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
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| 318 | psub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
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| 319 | self.PatternTree.SetItemPyData(psub,rd.Phase) |
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| 320 | self.PatternTree.Expand(self.root) # make sure phases are seen |
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| 321 | self.PatternTree.Expand(sub) |
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| 322 | self.PatternTree.Expand(psub) |
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| 323 | return # success |
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| 324 | except: |
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| 325 | self.ErrorDialog('Error on open of file '+file,'Open Error') |
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| 326 | finally: |
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| 327 | if fp: fp.close() |
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| 328 | |
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| 329 | return |
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| 330 | |
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| 331 | |
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| 332 | def _init_coll_Import_Items(self,parent): |
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| 333 | # self.ImportPhase = parent.Append(help='Import phase data from GSAS EXP file', |
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| 334 | # id=wxID_IMPORTPHASE, kind=wx.ITEM_NORMAL,text='Import GSAS EXP Phase...') |
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| 335 | # self.ImportPDB = parent.Append(help='Import phase data from PDB file', |
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| 336 | # id=wxID_IMPORTPDB, kind=wx.ITEM_NORMAL,text='Import PDB Phase...') |
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| 337 | # self.ImportCIF = parent.Append(help='Import phase data from cif file',id=wxID_IMPORTCIF, kind=wx.ITEM_NORMAL, |
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| 338 | # text='Import CIF Phase...') |
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| 339 | self.ImportPattern = parent.Append(help='',id=wxID_IMPORTPATTERN, kind=wx.ITEM_NORMAL, |
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| 340 | text='Import Powder Pattern...') |
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| 341 | self.ImportHKL = parent.Append(help='',id=wxID_IMPORTHKL, kind=wx.ITEM_NORMAL, |
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| 342 | text='Import HKLs...') |
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| 343 | # self.Bind(wx.EVT_MENU, self.OnImportPhase, id=wxID_IMPORTPHASE) |
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| 344 | # self.Bind(wx.EVT_MENU, self.OnImportPDB, id=wxID_IMPORTPDB) |
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| 345 | # self.Bind(wx.EVT_MENU, self.OnImportCIF, id=wxID_IMPORTCIF) |
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| 346 | self.Bind(wx.EVT_MENU, self.OnImportPattern, id=wxID_IMPORTPATTERN) |
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| 347 | self.Bind(wx.EVT_MENU, self.OnImportHKL, id=wxID_IMPORTHKL) |
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| 348 | |
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| 349 | def _init_coll_Export_Items(self,parent): |
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| 350 | self.ExportPattern = parent.Append(help='Select PWDR item to enable',id=wxID_EXPORTPATTERN, kind=wx.ITEM_NORMAL, |
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| 351 | text='Export Powder Patterns...') |
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| 352 | self.ExportPeakList = parent.Append(help='',id=wxID_EXPORTPEAKLIST, kind=wx.ITEM_NORMAL, |
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| 353 | text='Export All Peak Lists...') |
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| 354 | self.ExportHKL = parent.Append(help='',id=wxID_EXPORTHKL, kind=wx.ITEM_NORMAL, |
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| 355 | text='Export HKLs...') |
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| 356 | self.ExportPDF = parent.Append(help='Select PDF item to enable',id=wxID_EXPORTPDF, kind=wx.ITEM_NORMAL, |
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| 357 | text='Export PDF...') |
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| 358 | self.ExportPhase = parent.Append(help='',id=wxID_EXPORTPHASE, kind=wx.ITEM_NORMAL, |
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| 359 | text='Export Phase...') |
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| 360 | self.ExportCIF = parent.Append(help='',id=wxID_EXPORTCIF, kind=wx.ITEM_NORMAL, |
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| 361 | text='Export CIF...') |
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| 362 | self.ExportPattern.Enable(False) |
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| 363 | self.ExportPeakList.Enable(True) |
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| 364 | self.ExportHKL.Enable(False) |
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| 365 | self.ExportPDF.Enable(False) |
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| 366 | self.ExportPhase.Enable(False) |
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| 367 | self.ExportCIF.Enable(False) |
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| 368 | self.Bind(wx.EVT_MENU, self.OnExportPatterns, id=wxID_EXPORTPATTERN) |
|---|
| 369 | self.Bind(wx.EVT_MENU, self.OnExportPeakList, id=wxID_EXPORTPEAKLIST) |
|---|
| 370 | self.Bind(wx.EVT_MENU, self.OnExportHKL, id=wxID_EXPORTHKL) |
|---|
| 371 | self.Bind(wx.EVT_MENU, self.OnExportPDF, id=wxID_EXPORTPDF) |
|---|
| 372 | self.Bind(wx.EVT_MENU, self.OnExportPhase, id=wxID_EXPORTPHASE) |
|---|
| 373 | self.Bind(wx.EVT_MENU, self.OnExportCIF, id=wxID_EXPORTCIF) |
|---|
| 374 | |
|---|
| 375 | def _init_utils(self): |
|---|
| 376 | self.GSASIIMenu = wx.MenuBar() |
|---|
| 377 | self.File = wx.Menu(title='') |
|---|
| 378 | self.Data = wx.Menu(title='') |
|---|
| 379 | self.Calculate = wx.Menu(title='') |
|---|
| 380 | self.Import = wx.Menu(title='') |
|---|
| 381 | self.Export = wx.Menu(title='') |
|---|
| 382 | |
|---|
| 383 | self._init_coll_GSASIIMenu_Menus(self.GSASIIMenu) |
|---|
| 384 | self._init_coll_File_Items(self.File) |
|---|
| 385 | self._init_coll_Data_Items(self.Data) |
|---|
| 386 | self._init_coll_Calculate_Items(self.Calculate) |
|---|
| 387 | self._init_Import_Phase(self.Import) |
|---|
| 388 | self._init_coll_Import_Items(self.Import) |
|---|
| 389 | self._init_coll_Export_Items(self.Export) |
|---|
| 390 | |
|---|
| 391 | def _init_ctrls(self, parent): |
|---|
| 392 | wx.Frame.__init__(self, name='GSASII', parent=parent, |
|---|
| 393 | size=wx.Size(300, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree') |
|---|
| 394 | clientSize = wx.ClientDisplayRect() |
|---|
| 395 | Size = self.GetSize() |
|---|
| 396 | xPos = clientSize[2]-Size[0] |
|---|
| 397 | self.SetPosition(wx.Point(xPos,clientSize[1])) |
|---|
| 398 | self._init_utils() |
|---|
| 399 | self.SetMenuBar(self.GSASIIMenu) |
|---|
| 400 | self.Bind(wx.EVT_SIZE, self.OnSize) |
|---|
| 401 | self.CreateStatusBar() |
|---|
| 402 | self.mainPanel = wx.Panel(self,-1) |
|---|
| 403 | |
|---|
| 404 | self.PatternTree = wx.TreeCtrl(id=wxID_PATTERNTREE, |
|---|
| 405 | parent=self.mainPanel, pos=wx.Point(0, 0),style=wx.TR_DEFAULT_STYLE ) |
|---|
| 406 | self.PatternTree.Bind(wx.EVT_TREE_SEL_CHANGED, |
|---|
| 407 | self.OnPatternTreeSelChanged, id=wxID_PATTERNTREE) |
|---|
| 408 | self.PatternTree.Bind(wx.EVT_TREE_ITEM_COLLAPSED, |
|---|
| 409 | self.OnPatternTreeItemCollapsed, id=wxID_PATTERNTREE) |
|---|
| 410 | self.PatternTree.Bind(wx.EVT_TREE_ITEM_EXPANDED, |
|---|
| 411 | self.OnPatternTreeItemExpanded, id=wxID_PATTERNTREE) |
|---|
| 412 | self.PatternTree.Bind(wx.EVT_TREE_DELETE_ITEM, |
|---|
| 413 | self.OnPatternTreeItemDelete, id=wxID_PATTERNTREE) |
|---|
| 414 | self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN, |
|---|
| 415 | self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE) |
|---|
| 416 | self.root = self.PatternTree.AddRoot('Loaded Data: ') |
|---|
| 417 | |
|---|
| 418 | plotFrame = wx.Frame(None,-1,'GSASII Plots',size=wx.Size(700,600), \ |
|---|
| 419 | style=wx.DEFAULT_FRAME_STYLE ^ wx.CLOSE_BOX) |
|---|
| 420 | self.G2plotNB = G2plt.G2PlotNoteBook(plotFrame) |
|---|
| 421 | plotFrame.Show() |
|---|
| 422 | |
|---|
| 423 | self.dataDisplay = None |
|---|
| 424 | |
|---|
| 425 | def __init__(self, parent): |
|---|
| 426 | self._init_ctrls(parent) |
|---|
| 427 | self.Bind(wx.EVT_CLOSE, self.ExitMain) |
|---|
| 428 | # various defaults |
|---|
| 429 | self.oldFocus = None |
|---|
| 430 | self.GSASprojectfile = '' |
|---|
| 431 | self.dirname = os.getcwd() |
|---|
| 432 | self.undofile = '' |
|---|
| 433 | self.TreeItemDelete = False |
|---|
| 434 | self.Offset = [0.0,0.0] |
|---|
| 435 | self.delOffset = .02 |
|---|
| 436 | self.refOffset = -100.0 |
|---|
| 437 | self.refDelt = .01 |
|---|
| 438 | self.Weight = False |
|---|
| 439 | self.IparmName = '' |
|---|
| 440 | self.IfPlot = False |
|---|
| 441 | self.PatternId = 0 |
|---|
| 442 | self.PickId = 0 |
|---|
| 443 | self.PeakTable = [] |
|---|
| 444 | self.LimitsTable = [] |
|---|
| 445 | self.HKL = [] |
|---|
| 446 | self.Lines = [] |
|---|
| 447 | self.itemPicked = None |
|---|
| 448 | self.dataFrame = None |
|---|
| 449 | self.Interpolate = 'nearest' |
|---|
| 450 | self.ContourColor = 'Paired' |
|---|
| 451 | self.VcovColor = 'RdYlGn' |
|---|
| 452 | self.Projection = 'equal area' |
|---|
| 453 | self.logPlot = False |
|---|
| 454 | self.qPlot = False |
|---|
| 455 | self.Contour = False |
|---|
| 456 | self.Legend = False |
|---|
| 457 | self.SinglePlot = False |
|---|
| 458 | self.plotView = 0 |
|---|
| 459 | self.Image = 0 |
|---|
| 460 | self.oldImagefile = '' |
|---|
| 461 | self.Integrate = 0 |
|---|
| 462 | self.Pwdr = False |
|---|
| 463 | self.imageDefault = {} |
|---|
| 464 | self.Sngl = 0 |
|---|
| 465 | self.ifGetRing = False |
|---|
| 466 | self.setPoly = False |
|---|
| 467 | arg = sys.argv |
|---|
| 468 | if len(arg) > 1: |
|---|
| 469 | self.GSASprojectfile = arg[1] |
|---|
| 470 | self.dirname = ospath.dirname(arg[1]) |
|---|
| 471 | os.chdir(self.dirname) |
|---|
| 472 | G2IO.ProjFileOpen(self) |
|---|
| 473 | self.PatternTree.Expand(self.root) |
|---|
| 474 | self.Refine.Enable(True) |
|---|
| 475 | self.SeqRefine.Enable(True) |
|---|
| 476 | self.Solve.Enable(True) |
|---|
| 477 | |
|---|
| 478 | def OnSize(self,event): |
|---|
| 479 | w,h = self.GetClientSizeTuple() |
|---|
| 480 | self.mainPanel.SetSize(wx.Size(w,h)) |
|---|
| 481 | self.PatternTree.SetSize(wx.Size(w,h)) |
|---|
| 482 | |
|---|
| 483 | def OnPatternTreeSelChanged(self, event): |
|---|
| 484 | if self.TreeItemDelete: |
|---|
| 485 | self.TreeItemDelete = False |
|---|
| 486 | else: |
|---|
| 487 | pltNum = self.G2plotNB.nb.GetSelection() |
|---|
| 488 | if pltNum >= 0: #to avoid the startup with no plot! |
|---|
| 489 | pltPage = self.G2plotNB.nb.GetPage(pltNum) |
|---|
| 490 | pltPlot = pltPage.figure |
|---|
| 491 | item = event.GetItem() |
|---|
| 492 | G2gd.MovePatternTreeToGrid(self,item) |
|---|
| 493 | if self.oldFocus: |
|---|
| 494 | self.oldFocus.SetFocus() |
|---|
| 495 | |
|---|
| 496 | def OnPatternTreeItemCollapsed(self, event): |
|---|
| 497 | event.Skip() |
|---|
| 498 | |
|---|
| 499 | def OnPatternTreeItemExpanded(self, event): |
|---|
| 500 | event.Skip() |
|---|
| 501 | |
|---|
| 502 | def OnPatternTreeItemDelete(self, event): |
|---|
| 503 | self.TreeItemDelete = True |
|---|
| 504 | |
|---|
| 505 | def OnPatternTreeItemActivated(self, event): |
|---|
| 506 | event.Skip() |
|---|
| 507 | |
|---|
| 508 | def OnPatternTreeKeyDown(self,event): |
|---|
| 509 | key = event.GetKeyCode() |
|---|
| 510 | item = self.PickId |
|---|
| 511 | if type(item) is int: return # is this the toplevel in tree? |
|---|
| 512 | if key == wx.WXK_UP: |
|---|
| 513 | self.oldFocus = wx.Window.FindFocus() |
|---|
| 514 | next = self.PatternTree.GetPrevSibling(item) |
|---|
| 515 | if next.IsOk(): # test if there is a previous item |
|---|
| 516 | self.PatternTree.SelectItem(next) |
|---|
| 517 | elif key == wx.WXK_DOWN: |
|---|
| 518 | self.oldFocus = wx.Window.FindFocus() |
|---|
| 519 | next = self.PatternTree.GetNextSibling(item) |
|---|
| 520 | if next.IsOk(): # test if there is a next item |
|---|
| 521 | self.PatternTree.SelectItem(next) |
|---|
| 522 | |
|---|
| 523 | def OnPwdrRead(self, event): |
|---|
| 524 | self.CheckNotebook() |
|---|
| 525 | dlg = wx.FileDialog(self, 'Choose files', '.', '', |
|---|
| 526 | 'GSAS fxye files (*.fxye)|*.fxye|GSAS fxy files (*.fxy)|*.fxy|Topas xye files (*.xye)|*.xye|All files (*.*)|*.*', |
|---|
| 527 | wx.OPEN | wx.MULTIPLE | wx.CHANGE_DIR) |
|---|
| 528 | try: |
|---|
| 529 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 530 | filenames = dlg.GetPaths() |
|---|
| 531 | filenames.sort() |
|---|
| 532 | for filename in filenames: |
|---|
| 533 | Data,Iparm,Comments,Temperature = G2IO.SelectPowderData(self, filename) #Data: list of tuples (filename,Pos,Bank) |
|---|
| 534 | if not Data: #if Data rejected by user - go to next one |
|---|
| 535 | continue |
|---|
| 536 | DataType = Iparm['INS HTYPE '] #expect only 4 char string |
|---|
| 537 | DataType = DataType.strip()[0:3] #just 1st 3 chars |
|---|
| 538 | wx.BeginBusyCursor() |
|---|
| 539 | Sample = G2pdG.SetDefaultSample() |
|---|
| 540 | Sample['Temperature'] = Temperature |
|---|
| 541 | try: |
|---|
| 542 | for Item in Data: |
|---|
| 543 | vals = Item[2].split() #split up the BANK record |
|---|
| 544 | Id = self.PatternTree.AppendItem(parent=self.root,text='PWDR '+ospath.basename(Item[0])+': '+vals[0]+vals[1]) |
|---|
| 545 | data = G2IO.GetPowderData(filename,Item[1],Item[2],DataType) |
|---|
| 546 | self.PatternTree.SetItemPyData(Id,[Item,data]) |
|---|
| 547 | ''' |
|---|
| 548 | Each tree item data is a list with: |
|---|
| 549 | Item: the (filename,Pos,Bank) tuple |
|---|
| 550 | data: (x,y,w,yc,yb,yd) list of np.arrays from GetPowderData |
|---|
| 551 | ''' |
|---|
| 552 | |
|---|
| 553 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
|---|
| 554 | Tmin = min(data[0]) |
|---|
| 555 | Tmax = max(data[0]) |
|---|
| 556 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[(Tmin,Tmax),[Tmin,Tmax]]) |
|---|
| 557 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0], |
|---|
| 558 | {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}]) |
|---|
| 559 | |
|---|
| 560 | data = [DataType,] |
|---|
| 561 | if 'C' in DataType: |
|---|
| 562 | s = Iparm['INS 1 ICONS'] |
|---|
| 563 | v = (G2IO.sfloat(s[:10]),G2IO.sfloat(s[10:20]),G2IO.sfloat(s[20:30]),G2IO.sfloat(s[55:65]),G2IO.sfloat(s[40:50])) #get lam1, lam2, zero, pola & ratio |
|---|
| 564 | if not v[1]: |
|---|
| 565 | names = ['Type','Lam','Zero','Polariz.','U','V','W','X','Y','SH/L','Azimuth'] |
|---|
| 566 | v = (v[0],v[2],v[4]) |
|---|
| 567 | codes = [0,0,0,0] |
|---|
| 568 | else: |
|---|
| 569 | names = ['Type','Lam1','Lam2','Zero','I(L2)/I(L1)','Polariz.','U','V','W','X','Y','SH/L','Azimuth'] |
|---|
| 570 | codes = [0,0,0,0,0,0] |
|---|
| 571 | data.extend(v) |
|---|
| 572 | v1 = Iparm['INS 1PRCF1 '].split() |
|---|
| 573 | v = Iparm['INS 1PRCF11'].split() |
|---|
| 574 | data.extend([float(v[0]),float(v[1]),float(v[2])]) #get GU, GV & GW - always here |
|---|
| 575 | try: |
|---|
| 576 | azm = float(Iparm['INS 1DETAZM']) |
|---|
| 577 | except KeyError: #not in this Iparm file |
|---|
| 578 | azm = 0.0 |
|---|
| 579 | v = Iparm['INS 1PRCF12'].split() |
|---|
| 580 | if v1[0] == 3: |
|---|
| 581 | data.extend([float(v[0]),float(v[1]),float(v[2])+float(v[3],azm)]) #get LX, LY, S+H/L & azimuth |
|---|
| 582 | else: |
|---|
| 583 | data.extend([0.0,0.0,0.002,azm]) #OK defaults if fxn #3 not 1st in iprm file |
|---|
| 584 | codes.extend([0,0,0,0,0,0,0]) |
|---|
| 585 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names]) |
|---|
| 586 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample) |
|---|
| 587 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[]) |
|---|
| 588 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[]) |
|---|
| 589 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[]) |
|---|
| 590 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{}) |
|---|
| 591 | self.PatternId = G2gd.GetPatternTreeItemId(self,Id,'Limits') |
|---|
| 592 | finally: |
|---|
| 593 | wx.EndBusyCursor() |
|---|
| 594 | self.PatternTree.Expand(Id) |
|---|
| 595 | self.PatternTree.SelectItem(Id) |
|---|
| 596 | |
|---|
| 597 | finally: |
|---|
| 598 | dlg.Destroy() |
|---|
| 599 | |
|---|
| 600 | def OnReadPowderPeaks(self,event): |
|---|
| 601 | Cuka = 1.54052 |
|---|
| 602 | self.CheckNotebook() |
|---|
| 603 | dlg = wx.FileDialog(self, 'Choose file with peak list', '.', '', |
|---|
| 604 | 'peak files (*.txt)|*.txt|All files (*.*)|*.*',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 605 | try: |
|---|
| 606 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 607 | self.HKL = [] |
|---|
| 608 | self.powderfile = dlg.GetPath() |
|---|
| 609 | comments,peaks = G2IO.GetPowderPeaks(self.powderfile) |
|---|
| 610 | Id = self.PatternTree.AppendItem(parent=self.root,text='PKS '+ospath.basename(self.powderfile)) |
|---|
| 611 | data = ['PKS',Cuka,0.0] |
|---|
| 612 | names = ['Type','Lam','Zero'] |
|---|
| 613 | codes = [0,0] |
|---|
| 614 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),[tuple(data),data,codes,names]) |
|---|
| 615 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),comments) |
|---|
| 616 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),peaks) |
|---|
| 617 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[]) |
|---|
| 618 | self.PatternTree.Expand(Id) |
|---|
| 619 | self.PatternTree.SelectItem(Id) |
|---|
| 620 | finally: |
|---|
| 621 | dlg.Destroy() |
|---|
| 622 | |
|---|
| 623 | def OnImageRead(self,event): |
|---|
| 624 | self.CheckNotebook() |
|---|
| 625 | dlg = wx.FileDialog(self, 'Choose image files', '.', '',\ |
|---|
| 626 | 'Any image file (*.tif;*.tiff;*.mar*;*.avg;*.sum;*.img;*.G2img)\ |
|---|
| 627 | |*.tif;*.tiff;*.mar*;*.avg;*.sum;*.img;*.G2img|\ |
|---|
| 628 | Any detector tif (*.tif;*.tiff)|*.tif;*.tiff|\ |
|---|
| 629 | MAR file (*.mar*)|*.mar*|\ |
|---|
| 630 | GE Image (*.avg;*.sum)|*.avg;*.sum|\ |
|---|
| 631 | ADSC Image (*.img)|*.img|\ |
|---|
| 632 | GSAS-II Image (*.G2img)|*.G2img|\ |
|---|
| 633 | All files (*.*)|*.*', |
|---|
| 634 | wx.OPEN | wx.MULTIPLE|wx.CHANGE_DIR) |
|---|
| 635 | try: |
|---|
| 636 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 637 | imagefiles = dlg.GetPaths() |
|---|
| 638 | imagefiles.sort() |
|---|
| 639 | for imagefile in imagefiles: |
|---|
| 640 | Comments,Data,Npix,Image = G2IO.GetImageData(self,imagefile) |
|---|
| 641 | if Comments: |
|---|
| 642 | Id = self.PatternTree.AppendItem(parent=self.root,text='IMG '+ospath.basename(imagefile)) |
|---|
| 643 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
|---|
| 644 | Imax = np.amax(Image) |
|---|
| 645 | Imin = max(0.0,np.amin(Image)) #force positive |
|---|
| 646 | if self.imageDefault: |
|---|
| 647 | Data = copy.copy(self.imageDefault) |
|---|
| 648 | Data['showLines'] = True |
|---|
| 649 | Data['ring'] = [] |
|---|
| 650 | Data['rings'] = [] |
|---|
| 651 | Data['cutoff'] = 10 |
|---|
| 652 | Data['pixLimit'] = 20 |
|---|
| 653 | Data['edgemin'] = 100000000 |
|---|
| 654 | Data['calibdmin'] = 0.5 |
|---|
| 655 | Data['calibskip'] = 0 |
|---|
| 656 | Data['ellipses'] = [] |
|---|
| 657 | Data['calibrant'] = '' |
|---|
| 658 | else: |
|---|
| 659 | Data['type'] = 'PWDR' |
|---|
| 660 | Data['color'] = 'binary' |
|---|
| 661 | Data['tilt'] = 0.0 |
|---|
| 662 | Data['rotation'] = 0.0 |
|---|
| 663 | Data['showLines'] = False |
|---|
| 664 | Data['ring'] = [] |
|---|
| 665 | Data['rings'] = [] |
|---|
| 666 | Data['cutoff'] = 10 |
|---|
| 667 | Data['pixLimit'] = 20 |
|---|
| 668 | Data['calibdmin'] = 0.5 |
|---|
| 669 | Data['calibskip'] = 0 |
|---|
| 670 | Data['edgemin'] = 100000000 |
|---|
| 671 | Data['ellipses'] = [] |
|---|
| 672 | Data['calibrant'] = '' |
|---|
| 673 | Data['IOtth'] = [2.0,5.0] |
|---|
| 674 | Data['LRazimuth'] = [-135,-45] |
|---|
| 675 | Data['azmthOff'] = 0.0 |
|---|
| 676 | Data['outChannels'] = 2500 |
|---|
| 677 | Data['outAzimuths'] = 1 |
|---|
| 678 | Data['fullIntegrate'] = False |
|---|
| 679 | Data['setRings'] = False |
|---|
| 680 | Data['background image'] = ['',1.0] |
|---|
| 681 | Data['setDefault'] = False |
|---|
| 682 | Data['range'] = [(Imin,Imax),[Imin,Imax]] |
|---|
| 683 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data) |
|---|
| 684 | Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]} |
|---|
| 685 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks) |
|---|
| 686 | self.PatternTree.SetItemPyData(Id,[Npix,imagefile]) |
|---|
| 687 | self.PickId = Id |
|---|
| 688 | self.Image = Id |
|---|
| 689 | self.PatternTree.SelectItem(G2gd.GetPatternTreeItemId(self,Id,'Image Controls')) #show last one |
|---|
| 690 | finally: |
|---|
| 691 | dlg.Destroy() |
|---|
| 692 | |
|---|
| 693 | def OnSnglRead(self,event): |
|---|
| 694 | self.CheckNotebook() |
|---|
| 695 | dlg = wx.FileDialog(self, 'Choose file', '.', '', |
|---|
| 696 | 'hkl files (*.hkl)|*.hkl|All files (*.*)|*.*', |
|---|
| 697 | wx.OPEN|wx.CHANGE_DIR) |
|---|
| 698 | try: |
|---|
| 699 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 700 | filename = dlg.GetPath() |
|---|
| 701 | wx.BeginBusyCursor() |
|---|
| 702 | try: |
|---|
| 703 | Data = {} |
|---|
| 704 | names = ['Type','Lam'] |
|---|
| 705 | HKLref,HKLmin,HKLmax,FoMax,ifFc = G2IO.GetHKLData(filename) |
|---|
| 706 | Id = self.PatternTree.AppendItem(parent=self.root,text='HKLF '+ospath.basename(filename)) |
|---|
| 707 | self.PatternTree.SetItemPyData(Id,HKLref) |
|---|
| 708 | Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters') |
|---|
| 709 | data = ['SXC',1.5428,] |
|---|
| 710 | self.PatternTree.SetItemPyData(Sub,[tuple(data),data,names]) |
|---|
| 711 | Data['Type'] = 'Fosq' |
|---|
| 712 | Data['ifFc'] = ifFc |
|---|
| 713 | Data['HKLmax'] = HKLmax |
|---|
| 714 | Data['HKLmin'] = HKLmin |
|---|
| 715 | Data['FoMax'] = FoMax |
|---|
| 716 | Data['Zone'] = '001' |
|---|
| 717 | Data['Layer'] = 0 |
|---|
| 718 | Data['Scale'] = 1.0 |
|---|
| 719 | Data['log-lin'] = 'lin' |
|---|
| 720 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='HKL Plot Controls'),Data) |
|---|
| 721 | self.PatternTree.SelectItem(Id) |
|---|
| 722 | self.PatternTree.Expand(Id) |
|---|
| 723 | self.Sngl = Id |
|---|
| 724 | finally: |
|---|
| 725 | wx.EndBusyCursor() |
|---|
| 726 | finally: |
|---|
| 727 | dlg.Destroy() |
|---|
| 728 | |
|---|
| 729 | def CheckNotebook(self): |
|---|
| 730 | if not G2gd.GetPatternTreeItemId(self,self.root,'Notebook'): |
|---|
| 731 | sub = self.PatternTree.AppendItem(parent=self.root,text='Notebook') |
|---|
| 732 | self.PatternTree.SetItemPyData(sub,['']) |
|---|
| 733 | if not G2gd.GetPatternTreeItemId(self,self.root,'Controls'): |
|---|
| 734 | sub = self.PatternTree.AppendItem(parent=self.root,text='Controls') |
|---|
| 735 | self.PatternTree.SetItemPyData(sub,{}) |
|---|
| 736 | if not G2gd.GetPatternTreeItemId(self,self.root,'Covariance'): |
|---|
| 737 | sub = self.PatternTree.AppendItem(parent=self.root,text='Covariance') |
|---|
| 738 | self.PatternTree.SetItemPyData(sub,{}) |
|---|
| 739 | if not G2gd.GetPatternTreeItemId(self,self.root,'Constraints'): |
|---|
| 740 | sub = self.PatternTree.AppendItem(parent=self.root,text='Constraints') |
|---|
| 741 | self.PatternTree.SetItemPyData(sub,{'Hist':[],'HAP':[],'Phase':[]}) |
|---|
| 742 | if not G2gd.GetPatternTreeItemId(self,self.root,'Restraints'): |
|---|
| 743 | sub = self.PatternTree.AppendItem(parent=self.root,text='Restraints') |
|---|
| 744 | self.PatternTree.SetItemPyData(sub,{}) |
|---|
| 745 | |
|---|
| 746 | |
|---|
| 747 | class CopyDialog(wx.Dialog): |
|---|
| 748 | def __init__(self,parent,title,text,data): |
|---|
| 749 | wx.Dialog.__init__(self,parent,-1,title, |
|---|
| 750 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
|---|
| 751 | self.data = data |
|---|
| 752 | panel = wx.Panel(self) |
|---|
| 753 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 754 | topLabl = wx.StaticText(panel,-1,text) |
|---|
| 755 | mainSizer.Add((10,10),1) |
|---|
| 756 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
|---|
| 757 | mainSizer.Add((10,10),1) |
|---|
| 758 | ncols = len(data)/40+1 |
|---|
| 759 | dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=ncols,hgap=2,vgap=2) |
|---|
| 760 | for id,item in enumerate(self.data): |
|---|
| 761 | ckbox = wx.CheckBox(panel,id,item[1]) |
|---|
| 762 | ckbox.Bind(wx.EVT_CHECKBOX,self.OnCopyChange) |
|---|
| 763 | dataGridSizer.Add(ckbox,0,wx.LEFT,10) |
|---|
| 764 | mainSizer.Add(dataGridSizer,0,wx.EXPAND) |
|---|
| 765 | OkBtn = wx.Button(panel,-1,"Ok") |
|---|
| 766 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
|---|
| 767 | cancelBtn = wx.Button(panel,-1,"Cancel") |
|---|
| 768 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
|---|
| 769 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 770 | btnSizer.Add((20,20),1) |
|---|
| 771 | btnSizer.Add(OkBtn) |
|---|
| 772 | btnSizer.Add((20,20),1) |
|---|
| 773 | btnSizer.Add(cancelBtn) |
|---|
| 774 | btnSizer.Add((20,20),1) |
|---|
| 775 | |
|---|
| 776 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
|---|
| 777 | panel.SetSizer(mainSizer) |
|---|
| 778 | panel.Fit() |
|---|
| 779 | self.Fit() |
|---|
| 780 | |
|---|
| 781 | def OnCopyChange(self,event): |
|---|
| 782 | id = event.GetId() |
|---|
| 783 | self.data[id][0] = self.FindWindowById(id).GetValue() |
|---|
| 784 | |
|---|
| 785 | def OnOk(self,event): |
|---|
| 786 | parent = self.GetParent() |
|---|
| 787 | parent.Raise() |
|---|
| 788 | self.EndModal(wx.ID_OK) |
|---|
| 789 | self.Destroy() |
|---|
| 790 | |
|---|
| 791 | def OnCancel(self,event): |
|---|
| 792 | parent = self.GetParent() |
|---|
| 793 | parent.Raise() |
|---|
| 794 | self.EndModal(wx.ID_CANCEL) |
|---|
| 795 | self.Destroy() |
|---|
| 796 | |
|---|
| 797 | def GetData(self): |
|---|
| 798 | return self.data |
|---|
| 799 | |
|---|
| 800 | class SumDialog(wx.Dialog): |
|---|
| 801 | def __init__(self,parent,title,text,dataType,data): |
|---|
| 802 | wx.Dialog.__init__(self,parent,-1,title, |
|---|
| 803 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
|---|
| 804 | self.data = data |
|---|
| 805 | panel = wx.Panel(self) |
|---|
| 806 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 807 | topLabl = wx.StaticText(panel,-1,text) |
|---|
| 808 | mainSizer.Add((10,10),1) |
|---|
| 809 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
|---|
| 810 | mainSizer.Add((10,10),1) |
|---|
| 811 | dataGridSizer = wx.FlexGridSizer(rows=len(data),cols=2,hgap=2,vgap=2) |
|---|
| 812 | for id,item in enumerate(self.data[:-1]): |
|---|
| 813 | name = wx.TextCtrl(panel,-1,item[1],size=wx.Size(200,20)) |
|---|
| 814 | name.SetEditable(False) |
|---|
| 815 | scale = wx.TextCtrl(panel,id,'%.3f'%(item[0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 816 | scale.Bind(wx.EVT_TEXT_ENTER,self.OnScaleChange) |
|---|
| 817 | scale.Bind(wx.EVT_KILL_FOCUS,self.OnScaleChange) |
|---|
| 818 | dataGridSizer.Add(scale,0,wx.LEFT,10) |
|---|
| 819 | dataGridSizer.Add(name,0,wx.RIGHT,10) |
|---|
| 820 | if dataType: |
|---|
| 821 | dataGridSizer.Add(wx.StaticText(panel,-1,'Sum result name: '+dataType),0, \ |
|---|
| 822 | wx.LEFT|wx.TOP|wx.ALIGN_CENTER_VERTICAL,10) |
|---|
| 823 | self.name = wx.TextCtrl(panel,-1,self.data[-1],size=wx.Size(200,20),style=wx.TE_PROCESS_ENTER) |
|---|
| 824 | self.name.Bind(wx.EVT_TEXT_ENTER,self.OnNameChange) |
|---|
| 825 | self.name.Bind(wx.EVT_KILL_FOCUS,self.OnNameChange) |
|---|
| 826 | dataGridSizer.Add(self.name,0,wx.RIGHT|wx.TOP,10) |
|---|
| 827 | mainSizer.Add(dataGridSizer,0,wx.EXPAND) |
|---|
| 828 | OkBtn = wx.Button(panel,-1,"Ok") |
|---|
| 829 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
|---|
| 830 | cancelBtn = wx.Button(panel,-1,"Cancel") |
|---|
| 831 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
|---|
| 832 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 833 | btnSizer.Add((20,20),1) |
|---|
| 834 | btnSizer.Add(OkBtn) |
|---|
| 835 | btnSizer.Add((20,20),1) |
|---|
| 836 | btnSizer.Add(cancelBtn) |
|---|
| 837 | btnSizer.Add((20,20),1) |
|---|
| 838 | |
|---|
| 839 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
|---|
| 840 | panel.SetSizer(mainSizer) |
|---|
| 841 | panel.Fit() |
|---|
| 842 | self.Fit() |
|---|
| 843 | |
|---|
| 844 | def OnNameChange(self,event): |
|---|
| 845 | self.data[-1] = self.name.GetValue() |
|---|
| 846 | |
|---|
| 847 | def OnScaleChange(self,event): |
|---|
| 848 | id = event.GetId() |
|---|
| 849 | value = self.FindWindowById(id).GetValue() |
|---|
| 850 | try: |
|---|
| 851 | self.data[id][0] = float(value) |
|---|
| 852 | self.FindWindowById(id).SetValue('%.3f'%(self.data[id][0])) |
|---|
| 853 | except ValueError: |
|---|
| 854 | if value and '-' not in value[0]: |
|---|
| 855 | print 'bad input - numbers only' |
|---|
| 856 | self.FindWindowById(id).SetValue('0.000') |
|---|
| 857 | |
|---|
| 858 | def OnOk(self,event): |
|---|
| 859 | parent = self.GetParent() |
|---|
| 860 | parent.Raise() |
|---|
| 861 | self.EndModal(wx.ID_OK) |
|---|
| 862 | self.Destroy() |
|---|
| 863 | |
|---|
| 864 | def OnCancel(self,event): |
|---|
| 865 | parent = self.GetParent() |
|---|
| 866 | parent.Raise() |
|---|
| 867 | self.EndModal(wx.ID_CANCEL) |
|---|
| 868 | self.Destroy() |
|---|
| 869 | |
|---|
| 870 | def GetData(self): |
|---|
| 871 | return self.data |
|---|
| 872 | |
|---|
| 873 | def OnPwdrSum(self,event): |
|---|
| 874 | TextList = [] |
|---|
| 875 | DataList = [] |
|---|
| 876 | SumList = [] |
|---|
| 877 | Names = [] |
|---|
| 878 | Inst = [] |
|---|
| 879 | SumItemList = [] |
|---|
| 880 | Comments = ['Sum equals: \n'] |
|---|
| 881 | if self.PatternTree.GetCount(): |
|---|
| 882 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 883 | while item: |
|---|
| 884 | name = self.PatternTree.GetItemText(item) |
|---|
| 885 | Names.append(name) |
|---|
| 886 | if 'PWDR' in name: |
|---|
| 887 | TextList.append([0.0,name]) |
|---|
| 888 | DataList.append(self.PatternTree.GetItemPyData(item)[1]) # (x,y,w,yc,yb,yd) |
|---|
| 889 | if not Inst: |
|---|
| 890 | Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item, 'Instrument Parameters')) |
|---|
| 891 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 892 | if len(TextList) < 2: |
|---|
| 893 | self.ErrorDialog('Not enough data to sum','There must be more than one "PWDR" pattern') |
|---|
| 894 | return |
|---|
| 895 | TextList.append('default_sum_name') |
|---|
| 896 | dlg = self.SumDialog(self,'Sum data','Enter scale for each pattern in summation','PWDR',TextList) |
|---|
| 897 | try: |
|---|
| 898 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 899 | lenX = 0 |
|---|
| 900 | Xminmax = [0,0] |
|---|
| 901 | Xsum = [] |
|---|
| 902 | Ysum = [] |
|---|
| 903 | Vsum = [] |
|---|
| 904 | result = dlg.GetData() |
|---|
| 905 | for i,item in enumerate(result[:-1]): |
|---|
| 906 | scale,name = item |
|---|
| 907 | data = DataList[i] |
|---|
| 908 | if scale: |
|---|
| 909 | Comments.append("%10.3f %s" % (scale,' * '+name)) |
|---|
| 910 | x,y,w,yc,yb,yd = data #numpy arrays! |
|---|
| 911 | v = 1./w |
|---|
| 912 | if lenX: |
|---|
| 913 | if lenX != len(x): |
|---|
| 914 | self.ErrorDialog('Data length error','Data to be summed must have same number of points'+ \ |
|---|
| 915 | '\nExpected:'+str(lenX)+ \ |
|---|
| 916 | '\nFound: '+str(len(x))+'\nfor '+name) |
|---|
| 917 | return |
|---|
| 918 | else: |
|---|
| 919 | lenX = len(x) |
|---|
| 920 | if Xminmax[1]: |
|---|
| 921 | if Xminmax != [x[0],x[-1]]: |
|---|
| 922 | self.ErrorDialog('Data range error','Data to be summed must span same range'+ \ |
|---|
| 923 | '\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+ \ |
|---|
| 924 | '\nFound: '+str(x[0])+' '+str(x[-1])+'\nfor '+name) |
|---|
| 925 | return |
|---|
| 926 | else: |
|---|
| 927 | for j,yi in enumerate(y): |
|---|
| 928 | Ysum[j] += scale*yi |
|---|
| 929 | Vsum[j] += abs(scale)*v[j] |
|---|
| 930 | else: |
|---|
| 931 | Xminmax = [x[0],x[-1]] |
|---|
| 932 | YCsum = YBsum = YDsum = [0.0 for i in range(lenX)] |
|---|
| 933 | for j,yi in enumerate(y): |
|---|
| 934 | Xsum.append(x[j]) |
|---|
| 935 | Ysum.append(scale*yi) |
|---|
| 936 | Vsum.append(abs(scale*v[j])) |
|---|
| 937 | Wsum = 1./np.array(Vsum) |
|---|
| 938 | outname = 'PWDR '+result[-1] |
|---|
| 939 | Id = 0 |
|---|
| 940 | if outname in Names: |
|---|
| 941 | dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK|wx.CANCEL) |
|---|
| 942 | try: |
|---|
| 943 | if dlg2.ShowModal() == wx.ID_OK: |
|---|
| 944 | Id = G2gd.GetPatternTreeItemId(self,self.root,name) |
|---|
| 945 | self.PatternTree.Delete(Id) |
|---|
| 946 | finally: |
|---|
| 947 | dlg2.Destroy() |
|---|
| 948 | Id = self.PatternTree.AppendItem(parent=self.root,text=outname) |
|---|
| 949 | if Id: |
|---|
| 950 | Sample = G2pdG.SetDefaultSample() |
|---|
| 951 | self.PatternTree.SetItemPyData(Id,[[''],[np.array(Xsum),np.array(Ysum),np.array(Wsum), |
|---|
| 952 | np.array(YCsum),np.array(YBsum),np.array(YDsum)]]) |
|---|
| 953 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
|---|
| 954 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax]) |
|---|
| 955 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0], |
|---|
| 956 | {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}]) |
|---|
| 957 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst) |
|---|
| 958 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Sample Parameters'),Sample) |
|---|
| 959 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Peak List'),[]) |
|---|
| 960 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Index Peak List'),[]) |
|---|
| 961 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Unit Cells List'),[]) |
|---|
| 962 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Reflection Lists'),{}) |
|---|
| 963 | self.PatternTree.SelectItem(Id) |
|---|
| 964 | self.PatternTree.Expand(Id) |
|---|
| 965 | |
|---|
| 966 | finally: |
|---|
| 967 | dlg.Destroy() |
|---|
| 968 | |
|---|
| 969 | def OnImageSum(self,event): |
|---|
| 970 | TextList = [] |
|---|
| 971 | DataList = [] |
|---|
| 972 | SumList = [] |
|---|
| 973 | Names = [] |
|---|
| 974 | Inst = [] |
|---|
| 975 | SumItemList = [] |
|---|
| 976 | Comments = ['Sum equals: \n'] |
|---|
| 977 | if self.PatternTree.GetCount(): |
|---|
| 978 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 979 | while item: |
|---|
| 980 | name = self.PatternTree.GetItemText(item) |
|---|
| 981 | Names.append(name) |
|---|
| 982 | if 'IMG' in name: |
|---|
| 983 | TextList.append([0.0,name]) |
|---|
| 984 | DataList.append(self.PatternTree.GetItemPyData(item)) #Size,Image |
|---|
| 985 | Data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,item,'Image Controls')) |
|---|
| 986 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 987 | if len(TextList) < 2: |
|---|
| 988 | self.ErrorDialog('Not enough data to sum','There must be more than one "IMG" pattern') |
|---|
| 989 | return |
|---|
| 990 | TextList.append('default_sum_name') |
|---|
| 991 | dlg = self.SumDialog(self,'Sum data','Enter scale for each image in summation','IMG',TextList) |
|---|
| 992 | try: |
|---|
| 993 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 994 | imSize = 0 |
|---|
| 995 | result = dlg.GetData() |
|---|
| 996 | First = True |
|---|
| 997 | Found = False |
|---|
| 998 | for i,item in enumerate(result[:-1]): |
|---|
| 999 | scale,name = item |
|---|
| 1000 | data = DataList[i] |
|---|
| 1001 | if scale: |
|---|
| 1002 | Found = True |
|---|
| 1003 | Comments.append("%10.3f %s" % (scale,' * '+name)) |
|---|
| 1004 | Npix,imagefile = data |
|---|
| 1005 | image = G2IO.GetImageData(self,imagefile,imageOnly=True) |
|---|
| 1006 | if First: |
|---|
| 1007 | newImage = np.zeros_like(image) |
|---|
| 1008 | First = False |
|---|
| 1009 | if imSize: |
|---|
| 1010 | if imSize != Npix: |
|---|
| 1011 | self.ErrorDialog('Image size error','Images to be summed must be same size'+ \ |
|---|
| 1012 | '\nExpected:'+str(imSize)+ \ |
|---|
| 1013 | '\nFound: '+str(Npix)+'\nfor '+name) |
|---|
| 1014 | return |
|---|
| 1015 | newImage = newImage+scale*image |
|---|
| 1016 | else: |
|---|
| 1017 | imSize = Npix |
|---|
| 1018 | newImage = newImage+scale*image |
|---|
| 1019 | del(image) |
|---|
| 1020 | if not Found: |
|---|
| 1021 | self.ErrorDialog('Image sum error','No nonzero image multipliers found') |
|---|
| 1022 | return |
|---|
| 1023 | |
|---|
| 1024 | newImage = np.asfarray(newImage,dtype=np.float32) |
|---|
| 1025 | outname = 'IMG '+result[-1] |
|---|
| 1026 | Id = 0 |
|---|
| 1027 | if outname in Names: |
|---|
| 1028 | dlg2 = wx.MessageDialog(self,'Overwrite data?','Duplicate data name',wx.OK|wx.CANCEL) |
|---|
| 1029 | try: |
|---|
| 1030 | if dlg2.ShowModal() == wx.ID_OK: |
|---|
| 1031 | Id = G2gd.GetPatternTreeItemId(self,self.root,name) |
|---|
| 1032 | finally: |
|---|
| 1033 | dlg2.Destroy() |
|---|
| 1034 | else: |
|---|
| 1035 | Id = self.PatternTree.AppendItem(parent=self.root,text=outname) |
|---|
| 1036 | if Id: |
|---|
| 1037 | dlg = wx.FileDialog(self, 'Choose sum image filename', '.', '', |
|---|
| 1038 | 'G2img files (*.G2img)|*.G2img', |
|---|
| 1039 | wx.SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 1040 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1041 | newimagefile = dlg.GetPath() |
|---|
| 1042 | G2IO.PutG2Image(newimagefile,Comments,Data,Npix,newImage) |
|---|
| 1043 | Imax = np.amax(newImage) |
|---|
| 1044 | Imin = np.amin(newImage) |
|---|
| 1045 | newImage = [] |
|---|
| 1046 | self.PatternTree.SetItemPyData(Id,[imSize,newimagefile]) |
|---|
| 1047 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments) |
|---|
| 1048 | del(newImage) |
|---|
| 1049 | if self.imageDefault: |
|---|
| 1050 | Data = copy.copy(self.imageDefault) |
|---|
| 1051 | Data['showLines'] = True |
|---|
| 1052 | Data['ring'] = [] |
|---|
| 1053 | Data['rings'] = [] |
|---|
| 1054 | Data['cutoff'] = 10 |
|---|
| 1055 | Data['pixLimit'] = 20 |
|---|
| 1056 | Data['ellipses'] = [] |
|---|
| 1057 | Data['calibrant'] = '' |
|---|
| 1058 | Data['range'] = [(Imin,Imax),[Imin,Imax]] |
|---|
| 1059 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Image Controls'),Data) |
|---|
| 1060 | Masks = {'Points':[],'Rings':[],'Arcs':[],'Polygons':[],'Thresholds':[(Imin,Imax),[Imin,Imax]]} |
|---|
| 1061 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Masks'),Masks) |
|---|
| 1062 | self.PatternTree.SelectItem(Id) |
|---|
| 1063 | self.PatternTree.Expand(Id) |
|---|
| 1064 | self.PickId = G2gd.GetPatternTreeItemId(self,self.root,outname) |
|---|
| 1065 | self.Image = self.PickId |
|---|
| 1066 | finally: |
|---|
| 1067 | dlg.Destroy() |
|---|
| 1068 | |
|---|
| 1069 | def OnAddPhase(self,event): |
|---|
| 1070 | if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1071 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
|---|
| 1072 | else: |
|---|
| 1073 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1074 | PhaseName = '' |
|---|
| 1075 | dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase', |
|---|
| 1076 | style=wx.OK) |
|---|
| 1077 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1078 | PhaseName = dlg.GetValue() |
|---|
| 1079 | dlg.Destroy() |
|---|
| 1080 | sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
|---|
| 1081 | E,SGData = G2spc.SpcGroup('P 1') |
|---|
| 1082 | self.PatternTree.SetItemPyData(sub, { |
|---|
| 1083 | 'General':{ |
|---|
| 1084 | 'Name':PhaseName, |
|---|
| 1085 | 'Type':'nuclear', |
|---|
| 1086 | 'SGData':SGData, |
|---|
| 1087 | 'Cell':[False,10.,10.,10.,90.,90.,90,1000.], |
|---|
| 1088 | 'Pawley dmin':1.0, |
|---|
| 1089 | 'Data plot type':'Mustrain', |
|---|
| 1090 | 'SH Texture':{ |
|---|
| 1091 | 'Order':0, |
|---|
| 1092 | 'Model':'cylindrical', |
|---|
| 1093 | 'Sample omega':[False,0.0], |
|---|
| 1094 | 'Sample chi':[False,0.0], |
|---|
| 1095 | 'Sample phi':[False,0.0], |
|---|
| 1096 | 'SH Coeff':[False,{}], |
|---|
| 1097 | 'SHShow':False, |
|---|
| 1098 | 'PFhkl':[0,0,1], |
|---|
| 1099 | 'PFxyz':[0,0,1], |
|---|
| 1100 | 'PlotType':'Pole figure'}}, |
|---|
| 1101 | 'Atoms':[], |
|---|
| 1102 | 'Drawing':{}, |
|---|
| 1103 | 'Histograms':{}, |
|---|
| 1104 | 'Pawley ref':[], |
|---|
| 1105 | 'Models':{}, |
|---|
| 1106 | }) |
|---|
| 1107 | |
|---|
| 1108 | def OnDeletePhase(self,event): |
|---|
| 1109 | #Hmm, also need to delete this phase from Reflection Lists for each PWDR histogram |
|---|
| 1110 | if self.dataFrame: |
|---|
| 1111 | self.dataFrame.Clear() |
|---|
| 1112 | TextList = [] |
|---|
| 1113 | DelList = [] |
|---|
| 1114 | DelItemList = [] |
|---|
| 1115 | if G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1116 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1117 | else: |
|---|
| 1118 | return |
|---|
| 1119 | if sub: |
|---|
| 1120 | item, cookie = self.PatternTree.GetFirstChild(sub) |
|---|
| 1121 | while item: |
|---|
| 1122 | TextList.append(self.PatternTree.GetItemText(item)) |
|---|
| 1123 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
|---|
| 1124 | dlg = wx.MultiChoiceDialog(self, 'Which phase to delete?', 'Delete phase', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 1125 | try: |
|---|
| 1126 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1127 | result = dlg.GetSelections() |
|---|
| 1128 | for i in result: DelList.append([i,TextList[i]]) |
|---|
| 1129 | item, cookie = self.PatternTree.GetFirstChild(sub) |
|---|
| 1130 | i = 0 |
|---|
| 1131 | while item: |
|---|
| 1132 | if [i,self.PatternTree.GetItemText(item)] in DelList: DelItemList.append(item) |
|---|
| 1133 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
|---|
| 1134 | i += 1 |
|---|
| 1135 | for item in DelItemList: |
|---|
| 1136 | name = self.PatternTree.GetItemText(item) |
|---|
| 1137 | self.PatternTree.Delete(item) |
|---|
| 1138 | self.G2plotNB.Delete(name) |
|---|
| 1139 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1140 | while item: |
|---|
| 1141 | name = self.PatternTree.GetItemText(item) |
|---|
| 1142 | if 'PWDR' in name: |
|---|
| 1143 | Id = G2gd.GetPatternTreeItemId(self,item, 'Reflection Lists') |
|---|
| 1144 | refList = self.PatternTree.GetItemPyData(Id) |
|---|
| 1145 | for i,item in DelList: |
|---|
| 1146 | del(refList[item]) |
|---|
| 1147 | self.PatternTree.SetItemPyData(Id,refList) |
|---|
| 1148 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1149 | finally: |
|---|
| 1150 | dlg.Destroy() |
|---|
| 1151 | |
|---|
| 1152 | def OnRenameData(self,event): |
|---|
| 1153 | name = self.PatternTree.GetItemText(self.PickId) |
|---|
| 1154 | if 'PWDR' in name or 'HKLF' in name or 'IMG' in name: |
|---|
| 1155 | dataType = name[:name.index(' ')+1] #includes the ' ' |
|---|
| 1156 | dlg = wx.TextEntryDialog(self,'Data name: '+dataType,'Change data name', |
|---|
| 1157 | defaultValue=name[name.index(' ')+1:]) |
|---|
| 1158 | try: |
|---|
| 1159 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1160 | self.PatternTree.SetItemText(self.PickId,dataType+dlg.GetValue()) |
|---|
| 1161 | finally: |
|---|
| 1162 | dlg.Destroy() |
|---|
| 1163 | |
|---|
| 1164 | def GetFileList(self,fileType,skip=None): #potentially useful? |
|---|
| 1165 | fileList = [] |
|---|
| 1166 | Source = '' |
|---|
| 1167 | id, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1168 | while id: |
|---|
| 1169 | name = self.PatternTree.GetItemText(id) |
|---|
| 1170 | if fileType in name: |
|---|
| 1171 | if id == skip: |
|---|
| 1172 | Source = name |
|---|
| 1173 | else: |
|---|
| 1174 | fileList.append([False,name,id]) |
|---|
| 1175 | id, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1176 | if skip: |
|---|
| 1177 | return fileList,Source |
|---|
| 1178 | else: |
|---|
| 1179 | return fileList |
|---|
| 1180 | |
|---|
| 1181 | def OnDataDelete(self, event): |
|---|
| 1182 | TextList = ['All Data'] |
|---|
| 1183 | DelList = [] |
|---|
| 1184 | DelItemList = [] |
|---|
| 1185 | ifPWDR = False |
|---|
| 1186 | ifIMG = False |
|---|
| 1187 | ifHKLF = False |
|---|
| 1188 | ifPDF = False |
|---|
| 1189 | if self.PatternTree.GetCount(): |
|---|
| 1190 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1191 | while item: |
|---|
| 1192 | name = self.PatternTree.GetItemText(item) |
|---|
| 1193 | if name not in ['Notebook','Controls','Covariance','Constraints','Restraints','Phases']: |
|---|
| 1194 | if 'PWDR' in name: ifPWDR = True |
|---|
| 1195 | if 'IMG' in name: ifIMG = True |
|---|
| 1196 | if 'HKLF' in name: ifHKLF = True |
|---|
| 1197 | if 'PDF' in name: ifPDF = True |
|---|
| 1198 | TextList.append(name) |
|---|
| 1199 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1200 | if ifPWDR: TextList.insert(1,'All PWDR') |
|---|
| 1201 | if ifIMG: TextList.insert(1,'All IMG') |
|---|
| 1202 | if ifHKLF: TextList.insert(1,'All HKLF') |
|---|
| 1203 | if ifPDF: TextList.insert(1,'All PDF') |
|---|
| 1204 | dlg = wx.MultiChoiceDialog(self, 'Which data to delete?', 'Delete data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 1205 | try: |
|---|
| 1206 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1207 | result = dlg.GetSelections() |
|---|
| 1208 | for i in result: DelList.append(TextList[i]) |
|---|
| 1209 | if 'All Data' in DelList: |
|---|
| 1210 | DelList = [item for item in TextList if item[:3] != 'All'] |
|---|
| 1211 | elif 'All PWDR' in DelList: |
|---|
| 1212 | DelList = [item for item in TextList if item[:4] == 'PWDR'] |
|---|
| 1213 | elif 'All IMG' in DelList: |
|---|
| 1214 | DelList = [item for item in TextList if item[:3] == 'IMG'] |
|---|
| 1215 | elif 'All HKLF' in DelList: |
|---|
| 1216 | DelList = [item for item in TextList if item[:4] == 'HKLF'] |
|---|
| 1217 | elif 'All PDF' in DelList: |
|---|
| 1218 | DelList = [item for item in TextList if item[:3] == 'PDF'] |
|---|
| 1219 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1220 | while item: |
|---|
| 1221 | if self.PatternTree.GetItemText(item) in DelList: DelItemList.append(item) |
|---|
| 1222 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1223 | for item in DelItemList: |
|---|
| 1224 | self.PatternTree.Delete(item) |
|---|
| 1225 | G2plt.PlotPatterns(self,True) #so plot gets updated |
|---|
| 1226 | finally: |
|---|
| 1227 | dlg.Destroy() |
|---|
| 1228 | |
|---|
| 1229 | def OnFileOpen(self, event): |
|---|
| 1230 | result = '' |
|---|
| 1231 | Id = 0 |
|---|
| 1232 | if self.PatternTree.GetChildrenCount(self.root,False): |
|---|
| 1233 | if self.dataFrame: |
|---|
| 1234 | self.dataFrame.Clear() |
|---|
| 1235 | dlg = wx.MessageDialog(self, 'Overwrite?','Project exists!', wx.OK | wx.CANCEL) |
|---|
| 1236 | try: |
|---|
| 1237 | result = dlg.ShowModal() |
|---|
| 1238 | if result == wx.ID_OK: |
|---|
| 1239 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 1240 | self.GSASprojectfile = '' |
|---|
| 1241 | # self.PatternTree.DeleteChildren(self.root) |
|---|
| 1242 | if self.HKL: self.HKL = [] |
|---|
| 1243 | if self.G2plotNB.plotList: |
|---|
| 1244 | self.G2plotNB.clear() |
|---|
| 1245 | finally: |
|---|
| 1246 | dlg.Destroy() |
|---|
| 1247 | if result != wx.ID_CANCEL: |
|---|
| 1248 | if self.dataDisplay: self.dataDisplay.Destroy() |
|---|
| 1249 | dlg = wx.FileDialog(self, 'Choose GSAS-II project file', '.', '', |
|---|
| 1250 | 'GSAS-II project file (*.gpx)|*.gpx',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1251 | try: |
|---|
| 1252 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1253 | self.GSASprojectfile = dlg.GetPath() |
|---|
| 1254 | self.dirname = dlg.GetDirectory() |
|---|
| 1255 | G2IO.ProjFileOpen(self) |
|---|
| 1256 | self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile) |
|---|
| 1257 | self.PatternTree.Expand(self.root) |
|---|
| 1258 | self.HKL = [] |
|---|
| 1259 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1260 | while item and not Id: |
|---|
| 1261 | name = self.PatternTree.GetItemText(item) |
|---|
| 1262 | if name[:4] in ['PWDR','HKLF','IMG ','PDF ']: |
|---|
| 1263 | Id = item |
|---|
| 1264 | elif name == 'Controls': |
|---|
| 1265 | data = self.PatternTree.GetItemPyData(item) |
|---|
| 1266 | if data: |
|---|
| 1267 | self.Refine.Enable(True) |
|---|
| 1268 | self.SeqRefine.Enable(True) |
|---|
| 1269 | self.Solve.Enable(True) #not right but something needed here |
|---|
| 1270 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1271 | if Id: |
|---|
| 1272 | self.PatternTree.SelectItem(Id) |
|---|
| 1273 | self.CheckNotebook() |
|---|
| 1274 | finally: |
|---|
| 1275 | dlg.Destroy() |
|---|
| 1276 | |
|---|
| 1277 | |
|---|
| 1278 | def OnFileClose(self, event): |
|---|
| 1279 | if self.dataFrame: |
|---|
| 1280 | self.dataFrame.Clear() |
|---|
| 1281 | self.dataFrame.SetLabel('GSAS-II data display') |
|---|
| 1282 | dlg = wx.MessageDialog(self, 'Save current project?', ' ', wx.YES | wx.NO | wx.CANCEL) |
|---|
| 1283 | try: |
|---|
| 1284 | result = dlg.ShowModal() |
|---|
| 1285 | if result == wx.ID_OK: |
|---|
| 1286 | self.OnFileSaveMenu(event) |
|---|
| 1287 | if result != wx.ID_CANCEL: |
|---|
| 1288 | self.GSASprojectfile = '' |
|---|
| 1289 | self.PatternTree.SetItemText(self.root,'Loaded Data: ') |
|---|
| 1290 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 1291 | if self.HKL: self.HKL = [] |
|---|
| 1292 | if self.G2plotNB.plotList: |
|---|
| 1293 | self.G2plotNB.clear() |
|---|
| 1294 | finally: |
|---|
| 1295 | dlg.Destroy() |
|---|
| 1296 | |
|---|
| 1297 | def OnFileSave(self, event): |
|---|
| 1298 | if self.GSASprojectfile: |
|---|
| 1299 | self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile) |
|---|
| 1300 | G2IO.ProjFileSave(self) |
|---|
| 1301 | else: |
|---|
| 1302 | self.OnFileSaveas(event) |
|---|
| 1303 | |
|---|
| 1304 | def OnFileSaveas(self, event): |
|---|
| 1305 | dlg = wx.FileDialog(self, 'Choose GSAS-II project file name', '.', '', |
|---|
| 1306 | 'GSAS-II project file (*.gpx)|*.gpx',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 1307 | try: |
|---|
| 1308 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1309 | self.GSASprojectfile = dlg.GetPath() |
|---|
| 1310 | self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile) |
|---|
| 1311 | G2IO.ProjFileSave(self) |
|---|
| 1312 | self.dirname = dlg.GetDirectory() |
|---|
| 1313 | finally: |
|---|
| 1314 | dlg.Destroy() |
|---|
| 1315 | |
|---|
| 1316 | def ExitMain(self, event): |
|---|
| 1317 | if self.undofile: |
|---|
| 1318 | os.remove(self.undofile) |
|---|
| 1319 | sys.exit() |
|---|
| 1320 | |
|---|
| 1321 | def OnFileExit(self, event): |
|---|
| 1322 | if self.dataFrame: |
|---|
| 1323 | self.dataFrame.Clear() |
|---|
| 1324 | self.dataFrame.Destroy() |
|---|
| 1325 | self.Close() |
|---|
| 1326 | |
|---|
| 1327 | def OnImportPattern(self,event): |
|---|
| 1328 | dlg = wx.FileDialog(self, 'Choose nonGSAS powder file', '.', '', |
|---|
| 1329 | '(*.*)|*.*',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1330 | try: |
|---|
| 1331 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1332 | self.powderfile = dlg.GetPath() |
|---|
| 1333 | finally: |
|---|
| 1334 | dlg.Destroy() |
|---|
| 1335 | |
|---|
| 1336 | def OnImportHKL(self,event): |
|---|
| 1337 | dlg = wx.FileDialog(self, 'Choose structure factor file', '.', '', |
|---|
| 1338 | '(*.*)|*.*',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1339 | try: |
|---|
| 1340 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1341 | self.HKLfile = dlg.GetPath() |
|---|
| 1342 | finally: |
|---|
| 1343 | dlg.Destroy() |
|---|
| 1344 | |
|---|
| 1345 | ''' replaced -- delete soon |
|---|
| 1346 | def OnImportPhase(self,event): |
|---|
| 1347 | dlg = wx.FileDialog(self, 'Choose GSAS EXP file', '.', '', |
|---|
| 1348 | 'EXP file (*.EXP)|*.EXP',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1349 | try: |
|---|
| 1350 | Phase = {} |
|---|
| 1351 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1352 | EXPfile = dlg.GetPath() |
|---|
| 1353 | Phase = G2IO.ReadEXPPhase(self,EXPfile) |
|---|
| 1354 | finally: |
|---|
| 1355 | dlg.Destroy() |
|---|
| 1356 | if Phase: |
|---|
| 1357 | PhaseName = Phase['General']['Name'] |
|---|
| 1358 | if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1359 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
|---|
| 1360 | else: |
|---|
| 1361 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1362 | sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
|---|
| 1363 | self.PatternTree.SetItemPyData(sub,Phase) |
|---|
| 1364 | |
|---|
| 1365 | def OnImportPDB(self,event): |
|---|
| 1366 | dlg = wx.FileDialog(self, 'Choose PDB file', '.', '', |
|---|
| 1367 | 'PDB file (*.pdb,*.ent)|*.pdb;*.ent|All files (*.*)|*.*',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1368 | try: |
|---|
| 1369 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1370 | PDBfile = dlg.GetPath() |
|---|
| 1371 | Phase = G2IO.ReadPDBPhase(PDBfile) |
|---|
| 1372 | finally: |
|---|
| 1373 | dlg.Destroy() |
|---|
| 1374 | if Phase: |
|---|
| 1375 | PhaseName = Phase['General']['Name'] |
|---|
| 1376 | if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1377 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
|---|
| 1378 | else: |
|---|
| 1379 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1380 | sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
|---|
| 1381 | self.PatternTree.SetItemPyData(sub,Phase) |
|---|
| 1382 | |
|---|
| 1383 | def OnImportCIF(self,event): |
|---|
| 1384 | def ReadCIFPhase(filename): |
|---|
| 1385 | import random as ran |
|---|
| 1386 | import GSASIIlattice as G2lat |
|---|
| 1387 | anisoNames = ['aniso_u_11','aniso_u_22','aniso_u_33','aniso_u_12','aniso_u_13','aniso_u_23'] |
|---|
| 1388 | file = open(filename, 'Ur') |
|---|
| 1389 | Phase = {} |
|---|
| 1390 | Title = ospath.split(filename)[-1] |
|---|
| 1391 | print '\n Reading cif file: ',Title |
|---|
| 1392 | Compnd = '' |
|---|
| 1393 | Atoms = [] |
|---|
| 1394 | A = np.zeros(shape=(3,3)) |
|---|
| 1395 | S = file.readline() |
|---|
| 1396 | while S: |
|---|
| 1397 | if '_symmetry_space_group_name_H-M' in S: |
|---|
| 1398 | SpGrp = S.split("_symmetry_space_group_name_H-M")[1].strip().strip('"').strip("'") |
|---|
| 1399 | E,SGData = G2spc.SpcGroup(SpGrp) |
|---|
| 1400 | if E: |
|---|
| 1401 | print ' ERROR in space group symbol ',SpGrp,' in file ',filename |
|---|
| 1402 | print ' N.B.: make sure spaces separate axial fields in symbol' |
|---|
| 1403 | print G2spc.SGErrors(E) |
|---|
| 1404 | return None |
|---|
| 1405 | S = file.readline() |
|---|
| 1406 | elif '_cell' in S: |
|---|
| 1407 | if '_cell_length_a' in S: |
|---|
| 1408 | a = S.split('_cell_length_a')[1].strip().strip('"').strip("'").split('(')[0] |
|---|
| 1409 | elif '_cell_length_b' in S: |
|---|
| 1410 | b = S.split('_cell_length_b')[1].strip().strip('"').strip("'").split('(')[0] |
|---|
| 1411 | elif '_cell_length_c' in S: |
|---|
| 1412 | c = S.split('_cell_length_c')[1].strip().strip('"').strip("'").split('(')[0] |
|---|
| 1413 | elif '_cell_angle_alpha' in S: |
|---|
| 1414 | alp = S.split('_cell_angle_alpha')[1].strip().strip('"').strip("'").split('(')[0] |
|---|
| 1415 | elif '_cell_angle_beta' in S: |
|---|
| 1416 | bet = S.split('_cell_angle_beta')[1].strip().strip('"').strip("'").split('(')[0] |
|---|
| 1417 | elif '_cell_angle_gamma' in S: |
|---|
| 1418 | gam = S.split('_cell_angle_gamma')[1].strip().strip('"').strip("'").split('(')[0] |
|---|
| 1419 | S = file.readline() |
|---|
| 1420 | elif 'loop_' in S: |
|---|
| 1421 | labels = {} |
|---|
| 1422 | i = 0 |
|---|
| 1423 | while S: |
|---|
| 1424 | S = file.readline() |
|---|
| 1425 | if '_atom_site' in S.strip()[:10]: |
|---|
| 1426 | labels[S.strip().split('_atom_site_')[1].lower()] = i |
|---|
| 1427 | i += 1 |
|---|
| 1428 | else: |
|---|
| 1429 | break |
|---|
| 1430 | if labels: |
|---|
| 1431 | if 'aniso_label' not in labels: |
|---|
| 1432 | while S: |
|---|
| 1433 | atom = ['','','',0,0,0,1.0,'','','I',0.01,0,0,0,0,0,0] |
|---|
| 1434 | S.strip() |
|---|
| 1435 | if len(S.split()) != len(labels): |
|---|
| 1436 | if 'loop_' in S: |
|---|
| 1437 | break |
|---|
| 1438 | S += file.readline().strip() |
|---|
| 1439 | data = S.split() |
|---|
| 1440 | if len(data) != len(labels): |
|---|
| 1441 | break |
|---|
| 1442 | for key in labels: |
|---|
| 1443 | if key == 'type_symbol': |
|---|
| 1444 | atom[1] = data[labels[key]] |
|---|
| 1445 | elif key == 'label': |
|---|
| 1446 | atom[0] = data[labels[key]] |
|---|
| 1447 | elif key == 'fract_x': |
|---|
| 1448 | atom[3] = float(data[labels[key]].split('(')[0]) |
|---|
| 1449 | elif key == 'fract_y': |
|---|
| 1450 | atom[4] = float(data[labels[key]].split('(')[0]) |
|---|
| 1451 | elif key == 'fract_z': |
|---|
| 1452 | atom[5] = float(data[labels[key]].split('(')[0]) |
|---|
| 1453 | elif key == 'occupancy': |
|---|
| 1454 | atom[6] = float(data[labels[key]].split('(')[0]) |
|---|
| 1455 | elif key == 'thermal_displace_type': |
|---|
| 1456 | if data[labels[key]].lower() == 'uiso': |
|---|
| 1457 | atom[9] = 'I' |
|---|
| 1458 | atom[10] = float(data[labels['u_iso_or_equiv']].split('(')[0]) |
|---|
| 1459 | else: |
|---|
| 1460 | atom[9] = 'A' |
|---|
| 1461 | atom[10] = 0.0 |
|---|
| 1462 | |
|---|
| 1463 | atom[7],atom[8] = G2spc.SytSym(atom[3:6],SGData) |
|---|
| 1464 | atom.append(ran.randint(0,sys.maxint)) |
|---|
| 1465 | Atoms.append(atom) |
|---|
| 1466 | S = file.readline() |
|---|
| 1467 | else: |
|---|
| 1468 | while S: |
|---|
| 1469 | S.strip() |
|---|
| 1470 | data = S.split() |
|---|
| 1471 | if len(data) != len(labels): |
|---|
| 1472 | break |
|---|
| 1473 | name = data[labels['aniso_label']] |
|---|
| 1474 | for atom in Atoms: |
|---|
| 1475 | if name == atom[0]: |
|---|
| 1476 | for i,uname in enumerate(anisoNames): |
|---|
| 1477 | atom[i+11] = float(data[labels[uname]].split('(')[0]) |
|---|
| 1478 | S = file.readline() |
|---|
| 1479 | |
|---|
| 1480 | else: |
|---|
| 1481 | S = file.readline() |
|---|
| 1482 | file.close() |
|---|
| 1483 | if Title: |
|---|
| 1484 | PhaseName = Title |
|---|
| 1485 | else: |
|---|
| 1486 | PhaseName = 'None' |
|---|
| 1487 | SGlines = G2spc.SGPrint(SGData) |
|---|
| 1488 | for line in SGlines: print line |
|---|
| 1489 | cell = [float(a),float(b),float(c),float(alp),float(bet),float(gam)] |
|---|
| 1490 | Volume = G2lat.calc_V(G2lat.cell2A(cell)) |
|---|
| 1491 | Phase['General'] = {'Name':PhaseName,'Type':'nuclear','SGData':SGData, |
|---|
| 1492 | 'Cell':[False,]+cell+[Volume,]} |
|---|
| 1493 | Phase['Atoms'] = Atoms |
|---|
| 1494 | Phase['Drawing'] = {} |
|---|
| 1495 | Phase['Histograms'] = {} |
|---|
| 1496 | |
|---|
| 1497 | return Phase |
|---|
| 1498 | |
|---|
| 1499 | dlg = wx.FileDialog(self, 'Choose CIF file', '.', '', |
|---|
| 1500 | 'CIF file (*.cif)|*.cif',wx.OPEN|wx.CHANGE_DIR) |
|---|
| 1501 | try: |
|---|
| 1502 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1503 | CIFfile = dlg.GetPath() |
|---|
| 1504 | Phase = ReadCIFPhase(CIFfile) |
|---|
| 1505 | finally: |
|---|
| 1506 | dlg.Destroy() |
|---|
| 1507 | if Phase: |
|---|
| 1508 | PhaseName = Phase['General']['Name'] |
|---|
| 1509 | if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1510 | sub = self.PatternTree.AppendItem(parent=self.root,text='Phases') |
|---|
| 1511 | else: |
|---|
| 1512 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1513 | sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName) |
|---|
| 1514 | self.PatternTree.SetItemPyData(sub,Phase) |
|---|
| 1515 | print Phase |
|---|
| 1516 | ''' |
|---|
| 1517 | |
|---|
| 1518 | def OnExportPatterns(self,event): |
|---|
| 1519 | names = ['All'] |
|---|
| 1520 | exports = [] |
|---|
| 1521 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1522 | while item: |
|---|
| 1523 | name = self.PatternTree.GetItemText(item) |
|---|
| 1524 | if 'PWDR' in name: |
|---|
| 1525 | names.append(name) |
|---|
| 1526 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1527 | if names: |
|---|
| 1528 | dlg = wx.MultiChoiceDialog(self,'Select','Powder patterns to export',names) |
|---|
| 1529 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1530 | sel = dlg.GetSelections() |
|---|
| 1531 | if sel[0] == 0: |
|---|
| 1532 | exports = names[1:] |
|---|
| 1533 | else: |
|---|
| 1534 | for x in sel: |
|---|
| 1535 | exports.append(names[x]) |
|---|
| 1536 | dlg.Destroy() |
|---|
| 1537 | if exports: |
|---|
| 1538 | dlg = wx.FileDialog(self, 'Choose output powder file name', '.', '', |
|---|
| 1539 | 'GSAS fxye file (*.fxye)|*.fxye|xye file (*.xye)|*.xye', |
|---|
| 1540 | wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 1541 | try: |
|---|
| 1542 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1543 | powderfile = dlg.GetPath() |
|---|
| 1544 | if 'fxye' in powderfile: |
|---|
| 1545 | G2IO.powderFxyeSave(self,exports,powderfile) |
|---|
| 1546 | else: #just xye |
|---|
| 1547 | G2IO.powderXyeSave(self,exports,powderfile) |
|---|
| 1548 | finally: |
|---|
| 1549 | dlg.Destroy() |
|---|
| 1550 | |
|---|
| 1551 | def OnExportPeakList(self,event): |
|---|
| 1552 | dlg = wx.FileDialog(self, 'Choose output peak list file name', '.', '', |
|---|
| 1553 | '(*.*)|*.*',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR) |
|---|
| 1554 | try: |
|---|
| 1555 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1556 | self.peaklistfile = dlg.GetPath() |
|---|
| 1557 | file = open(self.peaklistfile,'w') |
|---|
| 1558 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1559 | while item: |
|---|
| 1560 | name = self.PatternTree.GetItemText(item) |
|---|
| 1561 | if 'PWDR' in name: |
|---|
| 1562 | item2, cookie2 = self.PatternTree.GetFirstChild(item) |
|---|
| 1563 | while item2: |
|---|
| 1564 | name2 = self.PatternTree.GetItemText(item2) |
|---|
| 1565 | if name2 == 'Peak List': |
|---|
| 1566 | peaks = self.PatternTree.GetItemPyData(item2) |
|---|
| 1567 | file.write("%s \n" % (name+' Peak List')) |
|---|
| 1568 | for peak in peaks: |
|---|
| 1569 | file.write("%10.4f %12.2f %10.3f %10.3f \n" % \ |
|---|
| 1570 | (peak[0],peak[2],peak[4],peak[6])) |
|---|
| 1571 | item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2) |
|---|
| 1572 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1573 | file.close() |
|---|
| 1574 | finally: |
|---|
| 1575 | dlg.Destroy() |
|---|
| 1576 | |
|---|
| 1577 | def OnExportHKL(self,event): |
|---|
| 1578 | event.Skip() |
|---|
| 1579 | |
|---|
| 1580 | def OnExportPDF(self,event): |
|---|
| 1581 | #need S(Q) and G(R) to be saved here - probably best from selection? |
|---|
| 1582 | names = ['All'] |
|---|
| 1583 | exports = [] |
|---|
| 1584 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1585 | while item: |
|---|
| 1586 | name = self.PatternTree.GetItemText(item) |
|---|
| 1587 | if 'PDF' in name: |
|---|
| 1588 | names.append(name) |
|---|
| 1589 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1590 | if names: |
|---|
| 1591 | dlg = wx.MultiChoiceDialog(self,'Select','PDF patterns to export',names) |
|---|
| 1592 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1593 | sel = dlg.GetSelections() |
|---|
| 1594 | if sel[0] == 0: |
|---|
| 1595 | exports = names[1:] |
|---|
| 1596 | else: |
|---|
| 1597 | for x in sel: |
|---|
| 1598 | exports.append(names[x]) |
|---|
| 1599 | dlg.Destroy() |
|---|
| 1600 | if exports: |
|---|
| 1601 | G2IO.PDFSave(self,exports) |
|---|
| 1602 | |
|---|
| 1603 | def OnExportPhase(self,event): |
|---|
| 1604 | event.Skip() |
|---|
| 1605 | |
|---|
| 1606 | def OnExportCIF(self,event): |
|---|
| 1607 | event.Skip() |
|---|
| 1608 | |
|---|
| 1609 | def OnMakePDFs(self,event): |
|---|
| 1610 | tth2q = lambda t,w:4.0*math.pi*sind(t/2.0)/w |
|---|
| 1611 | TextList = ['All PWDR'] |
|---|
| 1612 | PDFlist = [] |
|---|
| 1613 | Names = [] |
|---|
| 1614 | if self.PatternTree.GetCount(): |
|---|
| 1615 | id, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1616 | while id: |
|---|
| 1617 | name = self.PatternTree.GetItemText(id) |
|---|
| 1618 | Names.append(name) |
|---|
| 1619 | if 'PWDR' in name: |
|---|
| 1620 | TextList.append(name) |
|---|
| 1621 | id, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1622 | if len(TextList) == 1: |
|---|
| 1623 | self.ErrorDialog('Nothing to make PDFs for','There must be at least one "PWDR" pattern') |
|---|
| 1624 | return |
|---|
| 1625 | dlg = wx.MultiChoiceDialog(self,'Make PDF controls','Make PDF controls for:',TextList, wx.CHOICEDLG_STYLE) |
|---|
| 1626 | try: |
|---|
| 1627 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1628 | result = dlg.GetSelections() |
|---|
| 1629 | for i in result: PDFlist.append(TextList[i]) |
|---|
| 1630 | if 0 in result: |
|---|
| 1631 | PDFlist = [item for item in TextList if item[:4] == 'PWDR'] |
|---|
| 1632 | for item in PDFlist: |
|---|
| 1633 | PWDRname = item[4:] |
|---|
| 1634 | Id = self.PatternTree.AppendItem(parent=self.root,text='PDF '+PWDRname) |
|---|
| 1635 | Data = { |
|---|
| 1636 | 'Sample':{'Name':item,'Mult':1.0,'Add':0.0}, |
|---|
| 1637 | 'Sample Bkg.':{'Name':'','Mult':-1.0,'Add':0.0}, |
|---|
| 1638 | 'Container':{'Name':'','Mult':-1.0,'Add':0.0}, |
|---|
| 1639 | 'Container Bkg.':{'Name':'','Mult':-1.0,'Add':0.0},'ElList':{}, |
|---|
| 1640 | 'Geometry':'Cylinder','Diam':1.0,'Pack':0.50,'Form Vol':10.0, |
|---|
| 1641 | 'DetType':'Image plate','ObliqCoeff':0.2,'Ruland':0.025,'QScaleLim':[0,100], |
|---|
| 1642 | 'Lorch':True,} |
|---|
| 1643 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='PDF Controls'),Data) |
|---|
| 1644 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='I(Q)'+PWDRname),[]) |
|---|
| 1645 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='S(Q)'+PWDRname),[]) |
|---|
| 1646 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='F(Q)'+PWDRname),[]) |
|---|
| 1647 | self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='G(R)'+PWDRname),[]) |
|---|
| 1648 | self.ExportPDF.Enable(True) |
|---|
| 1649 | finally: |
|---|
| 1650 | dlg.Destroy() |
|---|
| 1651 | |
|---|
| 1652 | def GetPWDRdatafromTree(self,PWDRname): |
|---|
| 1653 | ''' Returns powder data from GSASII tree |
|---|
| 1654 | input: |
|---|
| 1655 | PWDRname = powder histogram name as obtained from GetHistogramNames |
|---|
| 1656 | return: |
|---|
| 1657 | PWDRdata = powder data dictionary with: |
|---|
| 1658 | Data - powder data arrays, Limits, Instrument Parameters, Sample Parameters |
|---|
| 1659 | ''' |
|---|
| 1660 | PWDRdata = {} |
|---|
| 1661 | PWDRdata['Data'] = self.PatternTree.GetItemPyData(PWDRname)[1] #powder data arrays |
|---|
| 1662 | PWDRdata['Limits'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Limits')) |
|---|
| 1663 | PWDRdata['Background'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Background')) |
|---|
| 1664 | PWDRdata['Instrument Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Instrument Parameters')) |
|---|
| 1665 | PWDRdata['Sample Parameters'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Sample Parameters')) |
|---|
| 1666 | PWDRdata['Reflection Lists'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PWDRname,'Reflection Lists')) |
|---|
| 1667 | return PWDRdata |
|---|
| 1668 | |
|---|
| 1669 | def GetHKLFdatafromTree(self,HKLFname): |
|---|
| 1670 | ''' Returns single crystal data from GSASII tree |
|---|
| 1671 | input: |
|---|
| 1672 | HKLFname = single crystal histogram name as obtained from GetHistogramNames |
|---|
| 1673 | return: |
|---|
| 1674 | HKLFdata = single crystal data list of reflections: for each reflection: |
|---|
| 1675 | HKLF = [np.array([h,k,l]),FoSq,sigFoSq,FcSq,Fcp,Fcpp,phase] |
|---|
| 1676 | ''' |
|---|
| 1677 | HKLFdata = [] |
|---|
| 1678 | while True: |
|---|
| 1679 | data = self.PatternTree.GetItemPyData(HKLFname) |
|---|
| 1680 | datum = data[0] |
|---|
| 1681 | if datum[0] == HKLFname: |
|---|
| 1682 | HKLFdata = datum[1:][0] |
|---|
| 1683 | return HKLFdata |
|---|
| 1684 | |
|---|
| 1685 | def GetUsedHistogramsAndPhasesfromTree(self): |
|---|
| 1686 | ''' Returns all histograms that are found in any phase |
|---|
| 1687 | and any phase that uses a histogram |
|---|
| 1688 | return: |
|---|
| 1689 | Histograms = dictionary of histograms as {name:data,...} |
|---|
| 1690 | Phases = dictionary of phases that use histograms |
|---|
| 1691 | ''' |
|---|
| 1692 | phaseData = {} |
|---|
| 1693 | if G2gd.GetPatternTreeItemId(self,self.root,'Phases'): |
|---|
| 1694 | sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases') |
|---|
| 1695 | else: |
|---|
| 1696 | print 'no phases to be refined' |
|---|
| 1697 | return |
|---|
| 1698 | if sub: |
|---|
| 1699 | item, cookie = self.PatternTree.GetFirstChild(sub) |
|---|
| 1700 | while item: |
|---|
| 1701 | phaseData[self.PatternTree.GetItemText(item)] = self.PatternTree.GetItemPyData(item) |
|---|
| 1702 | item, cookie = self.PatternTree.GetNextChild(sub, cookie) |
|---|
| 1703 | Histograms = {} |
|---|
| 1704 | Phases = {} |
|---|
| 1705 | pId = 0 |
|---|
| 1706 | hId = 0 |
|---|
| 1707 | for phase in phaseData: |
|---|
| 1708 | Phase = phaseData[phase] |
|---|
| 1709 | if Phase['Histograms']: |
|---|
| 1710 | if phase not in Phases: |
|---|
| 1711 | Phase['pId'] = pId |
|---|
| 1712 | pId += 1 |
|---|
| 1713 | Phases[phase] = Phase |
|---|
| 1714 | for hist in Phase['Histograms']: |
|---|
| 1715 | if hist not in Histograms: |
|---|
| 1716 | item = G2gd.GetPatternTreeItemId(self,self.root,hist) |
|---|
| 1717 | if 'PWDR' in hist[:4]: |
|---|
| 1718 | Histograms[hist] = self.GetPWDRdatafromTree(item) |
|---|
| 1719 | elif 'HKLF' in hist[:4]: |
|---|
| 1720 | Histograms[hist] = self.GetHKLFdatafromTree(item) |
|---|
| 1721 | #future restraint, etc. histograms here |
|---|
| 1722 | Histograms[hist]['hId'] = hId |
|---|
| 1723 | hId += 1 |
|---|
| 1724 | return Histograms,Phases |
|---|
| 1725 | |
|---|
| 1726 | class ViewParmDialog(wx.Dialog): |
|---|
| 1727 | def __init__(self,parent,title,parmDict): |
|---|
| 1728 | wx.Dialog.__init__(self,parent,-1,title,size=(260,430), |
|---|
| 1729 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
|---|
| 1730 | panel = wx.Panel(self,size=(260,430)) |
|---|
| 1731 | parmNames = parmDict.keys() |
|---|
| 1732 | parmNames.sort() |
|---|
| 1733 | parmText = ' p:h:Parameter refine? value\n' |
|---|
| 1734 | for name in parmNames: |
|---|
| 1735 | parmData = parmDict[name] |
|---|
| 1736 | try: |
|---|
| 1737 | parmText += ' %s \t%12.4g \n'%(name.ljust(19)+'\t'+parmData[1],parmData[0]) |
|---|
| 1738 | except TypeError: |
|---|
| 1739 | pass |
|---|
| 1740 | parmTable = wx.TextCtrl(panel,-1,parmText, |
|---|
| 1741 | style=wx.TE_MULTILINE|wx.TE_READONLY,size=(250,400)) |
|---|
| 1742 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1743 | mainSizer.Add(parmTable) |
|---|
| 1744 | panel.SetSizer(mainSizer) |
|---|
| 1745 | |
|---|
| 1746 | def OnViewLSParms(self,event): |
|---|
| 1747 | parmDict = {} |
|---|
| 1748 | Histograms,Phases = self.GetUsedHistogramsAndPhasesfromTree() |
|---|
| 1749 | Natoms,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,Print=False) |
|---|
| 1750 | hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False) |
|---|
| 1751 | histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False) |
|---|
| 1752 | varyList = phaseVary+hapVary+histVary |
|---|
| 1753 | parmDict.update(phaseDict) |
|---|
| 1754 | parmDict.update(hapDict) |
|---|
| 1755 | parmDict.update(histDict) |
|---|
| 1756 | for parm in parmDict: |
|---|
| 1757 | if parm.split(':')[-1] in ['Azimuth','Gonio. radius','Lam1','Lam2','Omega','Chi','Phi']: |
|---|
| 1758 | parmDict[parm] = [parmDict[parm],' '] |
|---|
| 1759 | elif parm.split(':')[-2] in ['Ax','Ay','Az','SHmodel','SHord']: |
|---|
| 1760 | parmDict[parm] = [parmDict[parm],' '] |
|---|
| 1761 | elif parm in varyList: |
|---|
| 1762 | parmDict[parm] = [parmDict[parm],'True'] |
|---|
| 1763 | else: |
|---|
| 1764 | parmDict[parm] = [parmDict[parm],'False'] |
|---|
| 1765 | dlg = self.ViewParmDialog(self,'Parameters for least squares',parmDict) |
|---|
| 1766 | try: |
|---|
| 1767 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1768 | print 'do something with changes?? - No!' |
|---|
| 1769 | finally: |
|---|
| 1770 | dlg.Destroy() |
|---|
| 1771 | |
|---|
| 1772 | def OnRefine(self,event): |
|---|
| 1773 | self.OnFileSave(event) |
|---|
| 1774 | #works - but it'd be better if it could restore plots |
|---|
| 1775 | dlg = wx.ProgressDialog('Residual','Powder profile Rwp =',101.0, |
|---|
| 1776 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT) |
|---|
| 1777 | screenSize = wx.ClientDisplayRect() |
|---|
| 1778 | Size = dlg.GetSize() |
|---|
| 1779 | Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x |
|---|
| 1780 | dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5)) |
|---|
| 1781 | dlg.SetSize(Size) |
|---|
| 1782 | Rwp = 100.00 |
|---|
| 1783 | try: |
|---|
| 1784 | Rwp = G2str.Refine(self.GSASprojectfile,dlg) |
|---|
| 1785 | finally: |
|---|
| 1786 | dlg.Destroy() |
|---|
| 1787 | dlg = wx.MessageDialog(self,'Load new result?','Refinement results, Rwp =%.3f'%(Rwp),wx.OK|wx.CANCEL) |
|---|
| 1788 | try: |
|---|
| 1789 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1790 | Id = 0 |
|---|
| 1791 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 1792 | if self.HKL: self.HKL = [] |
|---|
| 1793 | if self.G2plotNB.plotList: |
|---|
| 1794 | self.G2plotNB.clear() |
|---|
| 1795 | G2IO.ProjFileOpen(self) |
|---|
| 1796 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1797 | while item and not Id: |
|---|
| 1798 | name = self.PatternTree.GetItemText(item) |
|---|
| 1799 | if name[:4] in ['PWDR','HKLF']: |
|---|
| 1800 | Id = item |
|---|
| 1801 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1802 | if Id: |
|---|
| 1803 | self.PatternTree.SelectItem(Id) |
|---|
| 1804 | finally: |
|---|
| 1805 | dlg.Destroy() |
|---|
| 1806 | |
|---|
| 1807 | def OnSeqRefine(self,event): |
|---|
| 1808 | Id = G2gd.GetPatternTreeItemId(self,self.root,'Sequental results') |
|---|
| 1809 | if not Id: |
|---|
| 1810 | Id = self.PatternTree.AppendItem(self.root,text='Sequental results') |
|---|
| 1811 | self.PatternTree.SetItemPyData(Id,{}) |
|---|
| 1812 | self.OnFileSave(event) |
|---|
| 1813 | dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0, |
|---|
| 1814 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT) |
|---|
| 1815 | screenSize = wx.ClientDisplayRect() |
|---|
| 1816 | Size = dlg.GetSize() |
|---|
| 1817 | Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x |
|---|
| 1818 | dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5)) |
|---|
| 1819 | dlg.SetSize(Size) |
|---|
| 1820 | try: |
|---|
| 1821 | G2str.SeqRefine(self.GSASprojectfile,dlg) |
|---|
| 1822 | finally: |
|---|
| 1823 | dlg.Destroy() |
|---|
| 1824 | dlg = wx.MessageDialog(self,'Load new result?','Refinement results',wx.OK|wx.CANCEL) |
|---|
| 1825 | try: |
|---|
| 1826 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1827 | Id = 0 |
|---|
| 1828 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 1829 | if self.HKL: self.HKL = [] |
|---|
| 1830 | if self.G2plotNB.plotList: |
|---|
| 1831 | self.G2plotNB.clear() |
|---|
| 1832 | G2IO.ProjFileOpen(self) |
|---|
| 1833 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 1834 | while item and not Id: |
|---|
| 1835 | name = self.PatternTree.GetItemText(item) |
|---|
| 1836 | if name[:4] in ['PWDR','HKLF']: |
|---|
| 1837 | Id = item |
|---|
| 1838 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 1839 | if Id: |
|---|
| 1840 | self.PatternTree.SelectItem(Id) |
|---|
| 1841 | finally: |
|---|
| 1842 | dlg.Destroy() |
|---|
| 1843 | |
|---|
| 1844 | def OnSolve(self,event): |
|---|
| 1845 | #works - but it'd be better if it could restore plots |
|---|
| 1846 | G2sol.Solve(self.GSASprojectfile) |
|---|
| 1847 | dlg = wx.MessageDialog(self,'Load new result?','Structure solution results',wx.OK|wx.CANCEL) |
|---|
| 1848 | try: |
|---|
| 1849 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1850 | self.PatternTree.DeleteChildren(self.root) |
|---|
| 1851 | if self.HKL: self.HKL = [] |
|---|
| 1852 | if self.G2plotNB.plotList: |
|---|
| 1853 | self.G2plotNB.clear() |
|---|
| 1854 | G2IO.ProjFileOpen(self) |
|---|
| 1855 | finally: |
|---|
| 1856 | dlg.Destroy() |
|---|
| 1857 | |
|---|
| 1858 | def ErrorDialog(self,title,message): |
|---|
| 1859 | dlg = wx.MessageDialog(self, message, title, wx.OK) |
|---|
| 1860 | try: |
|---|
| 1861 | result = dlg.ShowModal() |
|---|
| 1862 | finally: |
|---|
| 1863 | dlg.Destroy() |
|---|
| 1864 | |
|---|
| 1865 | class GSASIImain(wx.App): |
|---|
| 1866 | def OnInit(self): |
|---|
| 1867 | self.main = GSASII(None) |
|---|
| 1868 | self.main.Show() |
|---|
| 1869 | self.SetTopWindow(self.main) |
|---|
| 1870 | return True |
|---|
| 1871 | |
|---|
| 1872 | def main(): |
|---|
| 1873 | application = GSASIImain(0) |
|---|
| 1874 | if wxInspector: wxeye.InspectionTool().Show() |
|---|
| 1875 | |
|---|
| 1876 | #application.main.OnRefine(None) |
|---|
| 1877 | application.MainLoop() |
|---|
| 1878 | |
|---|
| 1879 | if __name__ == '__main__': |
|---|
| 1880 | main() |
|---|
