| 1 | #GSASII plotting routines |
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| 2 | ########### SVN repository information ################### |
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| 3 | # $Date: 2011-02-22 19:36:58 +0000 (Tue, 22 Feb 2011) $ |
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| 4 | # $Author: vondreele $ |
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| 5 | # $Revision: 250 $ |
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| 6 | # $URL: trunk/GSASIIplot.py $ |
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| 7 | # $Id: GSASIIplot.py 250 2011-02-22 19:36:58Z vondreele $ |
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| 8 | ########### SVN repository information ################### |
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| 9 | import math |
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| 10 | import time |
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| 11 | import copy |
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| 12 | import os.path |
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| 13 | import numpy as np |
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| 14 | import numpy.linalg as nl |
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| 15 | import wx |
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| 16 | import wx.aui |
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| 17 | import wx.glcanvas |
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| 18 | import matplotlib as mpl |
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| 19 | import mpl_toolkits.mplot3d.axes3d as mp3d |
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| 20 | import GSASIIpath |
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| 21 | import GSASIIgrid as G2gd |
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| 22 | import GSASIIimage as G2img |
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| 23 | import GSASIIIO as G2IO |
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| 24 | import GSASIIpwdGUI as G2pdG |
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| 25 | import GSASIIimgGUI as G2imG |
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| 26 | import GSASIIphsGUI as G2phG |
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| 27 | import GSASIIlattice as G2lat |
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| 28 | import GSASIIspc as G2spc |
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| 29 | from OpenGL.GL import * |
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| 30 | from OpenGL.GLU import * |
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| 31 | from OpenGL.GLUT import * |
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| 32 | from OpenGL.GLE import * |
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| 33 | from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas |
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| 34 | from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar |
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| 35 | |
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| 36 | # useful degree trig functions |
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| 37 | sind = lambda x: math.sin(x*math.pi/180.) |
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| 38 | cosd = lambda x: math.cos(x*math.pi/180.) |
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| 39 | tand = lambda x: math.tan(x*math.pi/180.) |
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| 40 | asind = lambda x: 180.*math.asin(x)/math.pi |
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| 41 | acosd = lambda x: 180.*math.acos(x)/math.pi |
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| 42 | atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi |
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| 43 | atand = lambda x: 180.*math.atan(x)/math.pi |
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| 44 | # numpy versions |
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| 45 | npsind = lambda x: np.sin(x*np.pi/180.) |
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| 46 | npcosd = lambda x: np.cos(x*np.pi/180.) |
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| 47 | npacosd = lambda x: 180.*np.arccos(x)/np.pi |
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| 48 | |
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| 49 | class G2PlotMpl(wx.Panel): |
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| 50 | def __init__(self,parent,id=-1,dpi=None,**kwargs): |
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| 51 | wx.Panel.__init__(self,parent,id=id,**kwargs) |
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| 52 | self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,7)) |
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| 53 | self.canvas = Canvas(self,-1,self.figure) |
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| 54 | self.toolbar = Toolbar(self.canvas) |
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| 55 | |
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| 56 | self.toolbar.Realize() |
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| 57 | |
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| 58 | sizer=wx.BoxSizer(wx.VERTICAL) |
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| 59 | sizer.Add(self.canvas,1,wx.EXPAND) |
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| 60 | sizer.Add(self.toolbar,0,wx.LEFT|wx.EXPAND) |
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| 61 | self.SetSizer(sizer) |
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| 62 | |
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| 63 | class G2PlotOgl(wx.Panel): |
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| 64 | def __init__(self,parent,id=-1,dpi=None,**kwargs): |
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| 65 | self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs) |
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| 66 | self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs) |
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| 67 | self.camera = {} |
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| 68 | sizer=wx.BoxSizer(wx.VERTICAL) |
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| 69 | sizer.Add(self.canvas,1,wx.EXPAND) |
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| 70 | self.SetSizer(sizer) |
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| 71 | |
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| 72 | class G2Plot3D(wx.Panel): |
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| 73 | def __init__(self,parent,id=-1,dpi=None,**kwargs): |
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| 74 | wx.Panel.__init__(self,parent,id=id,**kwargs) |
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| 75 | self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6)) |
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| 76 | self.canvas = Canvas(self,-1,self.figure) |
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| 77 | self.toolbar = Toolbar(self.canvas) |
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| 78 | |
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| 79 | self.toolbar.Realize() |
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| 80 | |
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| 81 | sizer=wx.BoxSizer(wx.VERTICAL) |
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| 82 | sizer.Add(self.canvas,1,wx.EXPAND) |
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| 83 | sizer.Add(self.toolbar,0,wx.LEFT|wx.EXPAND) |
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| 84 | self.SetSizer(sizer) |
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| 85 | |
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| 86 | class G2PlotNoteBook(wx.Panel): |
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| 87 | def __init__(self,parent,id=-1): |
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| 88 | wx.Panel.__init__(self,parent,id=id) |
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| 89 | #so one can't delete a plot page!! |
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| 90 | self.nb = wx.aui.AuiNotebook(self, \ |
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| 91 | style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB) |
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| 92 | sizer = wx.BoxSizer() |
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| 93 | sizer.Add(self.nb,1,wx.EXPAND) |
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| 94 | self.SetSizer(sizer) |
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| 95 | self.status = parent.CreateStatusBar() |
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| 96 | self.status.SetFieldsCount(2) |
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| 97 | self.status.SetStatusWidths([125,-1]) |
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| 98 | self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged) |
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| 99 | |
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| 100 | self.plotList = [] |
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| 101 | |
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| 102 | def addMpl(self,name=""): |
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| 103 | page = G2PlotMpl(self.nb) |
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| 104 | self.nb.AddPage(page,name) |
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| 105 | |
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| 106 | self.plotList.append(name) |
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| 107 | |
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| 108 | return page.figure |
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| 109 | |
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| 110 | def add3D(self,name=""): |
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| 111 | page = G2Plot3D(self.nb) |
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| 112 | self.nb.AddPage(page,name) |
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| 113 | |
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| 114 | self.plotList.append(name) |
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| 115 | |
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| 116 | return page.figure |
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| 117 | |
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| 118 | def addOgl(self,name=""): |
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| 119 | page = G2PlotOgl(self.nb) |
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| 120 | self.nb.AddPage(page,name) |
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| 121 | |
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| 122 | self.plotList.append(name) |
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| 123 | |
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| 124 | return page.figure |
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| 125 | |
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| 126 | def Delete(self,name): |
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| 127 | try: |
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| 128 | item = self.plotList.index(name) |
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| 129 | del self.plotList[item] |
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| 130 | self.nb.DeletePage(item) |
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| 131 | except ValueError: #no plot of this name - do nothing |
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| 132 | return |
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| 133 | |
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| 134 | def clear(self): |
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| 135 | while self.nb.GetPageCount(): |
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| 136 | self.nb.DeletePage(0) |
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| 137 | self.plotList = [] |
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| 138 | self.status.DestroyChildren() |
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| 139 | |
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| 140 | def Rename(self,oldName,newName): |
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| 141 | try: |
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| 142 | item = self.plotList.index(oldName) |
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| 143 | self.plotList[item] = newName |
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| 144 | self.nb.SetPageText(item,newName) |
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| 145 | except ValueError: #no plot of this name - do nothing |
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| 146 | return |
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| 147 | |
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| 148 | def OnPageChanged(self,event): |
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| 149 | if self.plotList: |
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| 150 | self.status.SetStatusText('Better to select this from GSAS-II data tree',1) |
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| 151 | self.status.DestroyChildren() #get rid of special stuff on status bar |
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| 152 | |
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| 153 | def PlotSngl(self,newPlot=False): |
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| 154 | from matplotlib.patches import Circle |
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| 155 | global HKL,HKLF |
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| 156 | |
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| 157 | def OnSCMotion(event): |
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| 158 | xpos = event.xdata |
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| 159 | if xpos: |
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| 160 | xpos = round(xpos) #avoid out of frame mouse position |
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| 161 | ypos = round(event.ydata) |
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| 162 | zpos = Data['Layer'] |
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| 163 | if '100' in Data['Zone']: |
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| 164 | HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos) |
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| 165 | elif '010' in Data['Zone']: |
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| 166 | HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos) |
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| 167 | elif '001' in Data['Zone']: |
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| 168 | HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos) |
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| 169 | Page.canvas.SetToolTipString(HKLtxt) |
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| 170 | self.G2plotNB.status.SetFields(['HKL = '+HKLtxt,'']) |
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| 171 | |
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| 172 | def OnSCPick(event): |
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| 173 | zpos = Data['Layer'] |
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| 174 | pos = event.artist.center |
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| 175 | if '100' in Data['Zone']: |
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| 176 | Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1])) |
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| 177 | hkl = np.array([zpos,pos[0],pos[1]]) |
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| 178 | elif '010' in Data['Zone']: |
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| 179 | Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1])) |
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| 180 | hkl = np.array([pos[0],zpos,pos[1]]) |
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| 181 | elif '001' in Data['Zone']: |
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| 182 | Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos)) |
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| 183 | hkl = np.array([pos[0],pos[1],zpos]) |
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| 184 | h,k,l = hkl |
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| 185 | hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))] |
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| 186 | if len(hklf): |
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| 187 | Fosq,sig,Fcsq = hklf[0] |
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| 188 | HKLtxt = '(%3d,%3d,%3d %.2f %.3f %.2f %.2f)'%(h,k,l,Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig)) |
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| 189 | self.G2plotNB.status.SetFields(['','HKL, Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt]) |
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| 190 | |
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| 191 | def OnSCKeyPress(event): |
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| 192 | print event.key |
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| 193 | |
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| 194 | try: |
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| 195 | plotNum = self.G2plotNB.plotList.index('Structure Factors') |
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| 196 | Page = self.G2plotNB.nb.GetPage(plotNum) |
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| 197 | if not newPlot: |
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| 198 | Plot = Page.figure.gca() #get previous powder plot & get limits |
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| 199 | xylim = Plot.get_xlim(),Plot.get_ylim() |
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| 200 | Page.figure.clf() |
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| 201 | Plot = Page.figure.gca() #get a fresh plot after clf() |
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| 202 | except ValueError,error: |
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| 203 | Plot = self.G2plotNB.addMpl('Structure Factors').gca() |
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| 204 | plotNum = self.G2plotNB.plotList.index('Structure Factors') |
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| 205 | Page = self.G2plotNB.nb.GetPage(plotNum) |
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| 206 | # Page.canvas.mpl_connect('key_press_event', OnSCKeyPress) |
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| 207 | Page.canvas.mpl_connect('pick_event', OnSCPick) |
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| 208 | Page.canvas.mpl_connect('motion_notify_event', OnSCMotion) |
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| 209 | Page.SetFocus() |
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| 210 | |
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| 211 | Plot.set_aspect(aspect='equal') |
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| 212 | HKLref = self.PatternTree.GetItemPyData(self.Sngl) |
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| 213 | Data = self.PatternTree.GetItemPyData( \ |
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| 214 | G2gd.GetPatternTreeItemId(self,self.Sngl, 'HKL Plot Controls')) |
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| 215 | Type = Data['Type'] |
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| 216 | scale = Data['Scale'] |
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| 217 | HKLmax = Data['HKLmax'] |
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| 218 | HKLmin = Data['HKLmin'] |
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| 219 | FosqMax = Data['FoMax'] |
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| 220 | FoMax = math.sqrt(FosqMax) |
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| 221 | ifFc = Data['ifFc'] |
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| 222 | xlabel = ['k, h=','h, k=','h, l='] |
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| 223 | ylabel = ['l','l','k'] |
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| 224 | zones = ['100','010','001'] |
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| 225 | pzone = [[1,2],[0,2],[0,1]] |
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| 226 | izone = zones.index(Data['Zone']) |
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| 227 | Plot.set_title(self.PatternTree.GetItemText(self.Sngl)[5:]) |
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| 228 | HKL = [] |
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| 229 | HKLF = [] |
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| 230 | for H,Fosq,sig,Fcsq,x,x,x in HKLref: |
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| 231 | HKL.append(H) |
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| 232 | HKLF.append([Fosq,sig,Fcsq]) |
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| 233 | if H[izone] == Data['Layer']: |
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| 234 | B = 0 |
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| 235 | if Type == 'Fosq': |
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| 236 | A = scale*Fosq/FosqMax |
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| 237 | B = scale*Fcsq/FosqMax |
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| 238 | C = abs(A-B) |
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| 239 | elif Type == 'Fo': |
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| 240 | A = scale*math.sqrt(max(0,Fosq))/FoMax |
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| 241 | B = scale*math.sqrt(max(0,Fcsq))/FoMax |
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| 242 | C = abs(A-B) |
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| 243 | elif Type == '|DFsq|/sig': |
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| 244 | A = abs(Fosq-Fcsq)/(scale*sig) |
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| 245 | elif Type == '|DFsq|>sig': |
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| 246 | A = abs(Fosq-Fcsq)/(scale*sig) |
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| 247 | if A < 1.0: A = 0 |
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| 248 | elif Type == '|DFsq|>3sig': |
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| 249 | A = abs(Fosq-Fcsq)/(scale*sig) |
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| 250 | if A < 3.0: A = 0 |
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| 251 | xy = (H[pzone[izone][0]],H[pzone[izone][1]]) |
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| 252 | if A > 0.0: |
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| 253 | Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3)) |
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| 254 | if B: |
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| 255 | Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w')) |
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| 256 | radius = C |
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| 257 | if radius > 0: |
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| 258 | if A > B: |
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| 259 | Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g')) |
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| 260 | else: |
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| 261 | Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r')) |
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| 262 | HKL = np.array(HKL,dtype=np.int) |
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| 263 | HKLF = np.array(HKLF) |
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| 264 | Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12) |
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| 265 | Plot.set_ylabel(ylabel[izone],fontsize=12) |
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| 266 | Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]])) |
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| 267 | Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]])) |
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| 268 | if not newPlot: |
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| 269 | Page.toolbar.push_current() |
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| 270 | Plot.set_xlim(xylim[0]) |
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| 271 | Plot.set_ylim(xylim[1]) |
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| 272 | xylim = [] |
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| 273 | Page.toolbar.push_current() |
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| 274 | Page.toolbar.draw() |
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| 275 | else: |
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| 276 | Page.canvas.draw() |
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| 277 | |
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| 278 | def PlotPatterns(self,newPlot=False): |
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| 279 | global HKL |
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| 280 | |
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| 281 | def OnPick(event): |
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| 282 | if self.itemPicked is not None: return |
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| 283 | PatternId = self.PatternId |
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| 284 | try: |
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| 285 | Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.PatternId, 'Instrument Parameters'))[1::2] |
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| 286 | except TypeError: |
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| 287 | return |
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| 288 | Parms = dict(zip(Names,Values)) |
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| 289 | try: |
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| 290 | wave = Parms['Lam'] |
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| 291 | except KeyError: |
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| 292 | wave = Parms['Lam1'] |
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| 293 | PickId = self.PickId |
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| 294 | pick = event.artist |
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| 295 | mouse = event.mouseevent |
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| 296 | xpos = pick.get_xdata() |
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| 297 | ypos = pick.get_ydata() |
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| 298 | ind = event.ind |
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| 299 | xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0]) |
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| 300 | if self.PatternTree.GetItemText(PickId) == 'Peak List': |
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| 301 | if ind.all() != [0]: #picked a data point |
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| 302 | ins = [Parms[x] for x in ['U','V','W','X','Y','SH/L']] |
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| 303 | if self.qPlot: #qplot - convert back to 2-theta |
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| 304 | xy[0] = 2.0*asind(xy[0]*wave/(4*math.pi)) |
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| 305 | sig = ins[0]*tand(xy[0]/2.0)**2+ins[1]*tand(xy[0]/2.0)+ins[2] |
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| 306 | gam = ins[3]/cosd(xy[0]/2.0)+ins[4]*tand(xy[0]/2.0) |
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| 307 | data = self.PatternTree.GetItemPyData(self.PickId) |
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| 308 | XY = [xy[0],0, xy[1],1, sig,0, gam,0] #default refine intensity 1st |
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| 309 | data.append(XY) |
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| 310 | G2pdG.UpdatePeakGrid(self,data) |
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| 311 | PlotPatterns(self) |
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| 312 | else: #picked a peak list line |
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| 313 | self.itemPicked = pick |
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| 314 | elif self.PatternTree.GetItemText(PickId) == 'Limits': |
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| 315 | if ind.all() != [0]: #picked a data point |
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| 316 | LimitId = G2gd.GetPatternTreeItemId(self,PatternId, 'Limits') |
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| 317 | data = self.PatternTree.GetItemPyData(LimitId) |
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| 318 | if self.qPlot: #qplot - convert back to 2-theta |
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| 319 | xy[0] = 2.0*asind(xy[0]*wave/(4*math.pi)) |
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| 320 | if mouse.button==1: |
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| 321 | data[1][0] = min(xy[0],data[1][1]) |
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| 322 | if mouse.button==3: |
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| 323 | data[1][1] = max(xy[0],data[1][0]) |
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| 324 | self.PatternTree.SetItemPyData(LimitId,data) |
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| 325 | G2pdG.UpdateLimitsGrid(self,data) |
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| 326 | PlotPatterns(self) |
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| 327 | else: #picked a limit line |
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| 328 | self.itemPicked = pick |
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| 329 | |
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| 330 | def OnPlotKeyPress(event): |
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| 331 | newPlot = False |
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| 332 | if event.key == 'w': |
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| 333 | if self.Weight: |
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| 334 | self.Weight = False |
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| 335 | else: |
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| 336 | self.Weight = True |
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| 337 | print 'plot weighting:',self.Weight |
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| 338 | elif event.key == 'l': |
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| 339 | if self.Contour: |
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| 340 | pass |
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| 341 | else: |
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| 342 | if self.logPlot: |
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| 343 | self.logPlot = False |
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| 344 | else: |
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| 345 | self.Offset = 0 |
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| 346 | self.logPlot = True |
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| 347 | elif event.key == 'u': |
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| 348 | if self.Contour: |
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| 349 | self.Cmax = min(1.0,self.Cmax*1.2) |
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| 350 | elif self.logPlot: |
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| 351 | pass |
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| 352 | elif self.Offset < 100.: |
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| 353 | self.Offset += 1. |
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| 354 | elif event.key == 'd': |
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| 355 | if self.Contour: |
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| 356 | self.Cmax = max(0.0,self.Cmax*0.8) |
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| 357 | elif self.logPlot: |
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| 358 | pass |
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| 359 | elif self.Offset > 0.: |
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| 360 | self.Offset -= 1. |
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| 361 | elif event.key == 'c': |
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| 362 | newPlot = True |
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| 363 | if self.Contour: |
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| 364 | self.Contour = False |
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| 365 | else: |
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| 366 | self.Contour = True |
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| 367 | self.SinglePlot = False |
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| 368 | self.Offset = 0 |
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| 369 | elif event.key == 'q': |
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| 370 | newPlot = True |
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| 371 | if self.qPlot: |
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| 372 | self.qPlot = False |
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| 373 | else: |
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| 374 | self.qPlot = True |
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| 375 | elif event.key == 's': |
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| 376 | if self.Contour: |
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| 377 | choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")] |
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| 378 | dlg = wx.SingleChoiceDialog(self,'Select','Color scheme',choice) |
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| 379 | if dlg.ShowModal() == wx.ID_OK: |
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| 380 | sel = dlg.GetSelection() |
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| 381 | self.ContourColor = choice[sel] |
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| 382 | else: |
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| 383 | self.ContourColor = 'Paired' |
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| 384 | dlg.Destroy() |
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| 385 | else: |
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| 386 | if self.SinglePlot: |
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| 387 | self.SinglePlot = False |
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| 388 | else: |
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| 389 | self.SinglePlot = True |
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| 390 | elif event.key == '+': |
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| 391 | if self.PickId: |
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| 392 | self.PickId = False |
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| 393 | elif event.key == 'i': #for smoothing contour plot |
|---|
| 394 | choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning', |
|---|
| 395 | 'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel', |
|---|
| 396 | 'mitchell','sinc','lanczos'] |
|---|
| 397 | dlg = wx.SingleChoiceDialog(self,'Select','Interpolation',choice) |
|---|
| 398 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 399 | sel = dlg.GetSelection() |
|---|
| 400 | self.Interpolate = choice[sel] |
|---|
| 401 | else: |
|---|
| 402 | self.Interpolate = 'nearest' |
|---|
| 403 | dlg.Destroy() |
|---|
| 404 | |
|---|
| 405 | PlotPatterns(self,newPlot=newPlot) |
|---|
| 406 | |
|---|
| 407 | def OnKeyBox(event): |
|---|
| 408 | if self.G2plotNB.nb.GetSelection() == self.G2plotNB.plotList.index('Powder Patterns'): |
|---|
| 409 | event.key = cb.GetValue()[0] |
|---|
| 410 | cb.SetValue(' key press') |
|---|
| 411 | OnPlotKeyPress(event) |
|---|
| 412 | |
|---|
| 413 | def OnMotion(event): |
|---|
| 414 | xpos = event.xdata |
|---|
| 415 | if xpos: #avoid out of frame mouse position |
|---|
| 416 | ypos = event.ydata |
|---|
| 417 | Page.canvas.SetCursor(wx.CROSS_CURSOR) |
|---|
| 418 | try: |
|---|
| 419 | Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.PatternId, 'Instrument Parameters'))[1::2] |
|---|
| 420 | Parms = dict(zip(Names,Values)) |
|---|
| 421 | try: |
|---|
| 422 | wave = Parms['Lam'] |
|---|
| 423 | except KeyError: |
|---|
| 424 | wave = Parms['Lam1'] |
|---|
| 425 | if self.qPlot: |
|---|
| 426 | xpos = 2.0*asind(xpos*wave/(4*math.pi)) |
|---|
| 427 | dsp = 0.0 |
|---|
| 428 | if abs(xpos) > 0.: #avoid possible singularity at beam center |
|---|
| 429 | dsp = wave/(2.*sind(abs(xpos)/2.0)) |
|---|
| 430 | if self.Contour: |
|---|
| 431 | self.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f pattern ID =%5d'%(xpos,dsp,int(ypos)),1) |
|---|
| 432 | else: |
|---|
| 433 | self.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f Intensity =%9.1f'%(xpos,dsp,ypos),1) |
|---|
| 434 | if self.itemPicked: |
|---|
| 435 | Page.canvas.SetToolTipString('%9.3f'%(xpos)) |
|---|
| 436 | if self.PickId and self.PatternTree.GetItemText(self.PickId) in ['Index Peak List','Unit Cells List']: |
|---|
| 437 | found = [] |
|---|
| 438 | if len(HKL): |
|---|
| 439 | view = Page.toolbar._views.forward()[0][:2] |
|---|
| 440 | wid = view[1]-view[0] |
|---|
| 441 | found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)] |
|---|
| 442 | if len(found): |
|---|
| 443 | h,k,l = found[0][:3] |
|---|
| 444 | Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l))) |
|---|
| 445 | else: |
|---|
| 446 | Page.canvas.SetToolTipString('') |
|---|
| 447 | |
|---|
| 448 | except TypeError: |
|---|
| 449 | self.G2plotNB.status.SetStatusText('Select PWDR powder pattern first',1) |
|---|
| 450 | |
|---|
| 451 | def OnRelease(event): |
|---|
| 452 | if self.itemPicked is None: return |
|---|
| 453 | Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.PatternId, 'Instrument Parameters'))[1::2] |
|---|
| 454 | Parms = dict(zip(Names,Values)) |
|---|
| 455 | try: |
|---|
| 456 | wave = Parms['Lam'] |
|---|
| 457 | except KeyError: |
|---|
| 458 | wave = Parms['Lam1'] |
|---|
| 459 | xpos = event.xdata |
|---|
| 460 | if xpos: #avoid out of frame mouse position |
|---|
| 461 | lines = [] |
|---|
| 462 | for line in self.Lines: lines.append(line.get_xdata()[0]) |
|---|
| 463 | lineNo = lines.index(self.itemPicked.get_xdata()[0]) |
|---|
| 464 | if lineNo in [0,1]: |
|---|
| 465 | LimitId = G2gd.GetPatternTreeItemId(self,self.PatternId, 'Limits') |
|---|
| 466 | data = self.PatternTree.GetItemPyData(LimitId) |
|---|
| 467 | # print 'limits',xpos |
|---|
| 468 | if self.qPlot: |
|---|
| 469 | data[1][lineNo] = 2.0*asind(wave*xpos/(4*math.pi)) |
|---|
| 470 | else: |
|---|
| 471 | data[1][lineNo] = xpos |
|---|
| 472 | self.PatternTree.SetItemPyData(LimitId,data) |
|---|
| 473 | if self.PatternTree.GetItemText(self.PickId) == 'Limits': |
|---|
| 474 | G2pdG.UpdateLimitsGrid(self,data) |
|---|
| 475 | else: |
|---|
| 476 | PeakId = G2gd.GetPatternTreeItemId(self,self.PatternId, 'Peak List') |
|---|
| 477 | data = self.PatternTree.GetItemPyData(PeakId) |
|---|
| 478 | # print 'peaks',xpos |
|---|
| 479 | if self.qPlot: |
|---|
| 480 | data[lineNo-2][0] = 2.0*asind(wave*xpos/(4*math.pi)) |
|---|
| 481 | else: |
|---|
| 482 | data[lineNo-2][0] = xpos |
|---|
| 483 | self.PatternTree.SetItemPyData(PeakId,data) |
|---|
| 484 | G2pdG.UpdatePeakGrid(self,data) |
|---|
| 485 | PlotPatterns(self) |
|---|
| 486 | self.itemPicked = None |
|---|
| 487 | |
|---|
| 488 | xylim = [] |
|---|
| 489 | try: |
|---|
| 490 | plotNum = self.G2plotNB.plotList.index('Powder Patterns') |
|---|
| 491 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 492 | if not newPlot: |
|---|
| 493 | Plot = Page.figure.gca() #get previous powder plot & get limits |
|---|
| 494 | xylim = Plot.get_xlim(),Plot.get_ylim() |
|---|
| 495 | Page.figure.clf() |
|---|
| 496 | Plot = Page.figure.gca() #get a fresh plot after clf() |
|---|
| 497 | except ValueError,error: |
|---|
| 498 | newPlot = True |
|---|
| 499 | self.Cmax = 1.0 |
|---|
| 500 | Plot = self.G2plotNB.addMpl('Powder Patterns').gca() |
|---|
| 501 | plotNum = self.G2plotNB.plotList.index('Powder Patterns') |
|---|
| 502 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 503 | Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress) |
|---|
| 504 | Page.canvas.mpl_connect('motion_notify_event', OnMotion) |
|---|
| 505 | Page.canvas.mpl_connect('pick_event', OnPick) |
|---|
| 506 | Page.canvas.mpl_connect('button_release_event', OnRelease) |
|---|
| 507 | Page.SetFocus() |
|---|
| 508 | self.G2plotNB.status.DestroyChildren() |
|---|
| 509 | if self.Contour: |
|---|
| 510 | Choice = (' key press','d: lower contour max','u: raise contour max', |
|---|
| 511 | 'i: interpolation method','s: color scheme','c: contour off') |
|---|
| 512 | else: |
|---|
| 513 | if self.logPlot: |
|---|
| 514 | Choice = (' key press','l: log(I) off', |
|---|
| 515 | 'c: contour on','q: toggle q plot','s: toggle single plot','+: no selection') |
|---|
| 516 | else: |
|---|
| 517 | Choice = (' key press','d: offset down','u: offset up','l: log(I) on', |
|---|
| 518 | 'c: contour on','q: toggle q plot','s: toggle single plot','+: no selection') |
|---|
| 519 | cb = wx.ComboBox(self.G2plotNB.status,style=wx.CB_DROPDOWN|wx.CB_READONLY, |
|---|
| 520 | choices=Choice) |
|---|
| 521 | cb.Bind(wx.EVT_COMBOBOX, OnKeyBox) |
|---|
| 522 | cb.SetValue(' key press') |
|---|
| 523 | |
|---|
| 524 | PickId = self.PickId |
|---|
| 525 | PatternId = self.PatternId |
|---|
| 526 | colors=['b','g','r','c','m','k'] |
|---|
| 527 | Lines = [] |
|---|
| 528 | if self.SinglePlot: |
|---|
| 529 | Pattern = self.PatternTree.GetItemPyData(PatternId) |
|---|
| 530 | Pattern.append(self.PatternTree.GetItemText(PatternId)) |
|---|
| 531 | PlotList = [Pattern,] |
|---|
| 532 | ParmList = [self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self, |
|---|
| 533 | self.PatternId, 'Instrument Parameters'))[1],] |
|---|
| 534 | else: |
|---|
| 535 | PlotList = [] |
|---|
| 536 | ParmList = [] |
|---|
| 537 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 538 | while item: |
|---|
| 539 | if 'PWDR' in self.PatternTree.GetItemText(item): |
|---|
| 540 | Pattern = self.PatternTree.GetItemPyData(item) |
|---|
| 541 | if len(Pattern) < 3: # put name on end if needed |
|---|
| 542 | Pattern.append(self.PatternTree.GetItemText(item)) |
|---|
| 543 | PlotList.append(Pattern) |
|---|
| 544 | ParmList.append(self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self, |
|---|
| 545 | item,'Instrument Parameters'))[1]) |
|---|
| 546 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 547 | Ymax = 1.0 |
|---|
| 548 | lenX = 0 |
|---|
| 549 | HKL = np.array(self.HKL) |
|---|
| 550 | for Pattern in PlotList: |
|---|
| 551 | xye = Pattern[1] |
|---|
| 552 | Ymax = max(Ymax,max(xye[1])) |
|---|
| 553 | offset = self.Offset*Ymax/100.0 |
|---|
| 554 | Title = 'Powder Patterns: '+os.path.split(self.GSASprojectfile)[1] |
|---|
| 555 | if self.logPlot: |
|---|
| 556 | Title = 'log('+Title+')' |
|---|
| 557 | Plot.set_title(Title) |
|---|
| 558 | if self.qPlot: |
|---|
| 559 | Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14) |
|---|
| 560 | else: |
|---|
| 561 | Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14) |
|---|
| 562 | Plot.set_ylabel('Intensity',fontsize=12) |
|---|
| 563 | if self.Contour: |
|---|
| 564 | ContourZ = [] |
|---|
| 565 | ContourY = [] |
|---|
| 566 | Nseq = 0 |
|---|
| 567 | for N,Pattern in enumerate(PlotList): |
|---|
| 568 | Parms = ParmList[N] |
|---|
| 569 | ifpicked = False |
|---|
| 570 | LimitId = 0 |
|---|
| 571 | xye = np.array(Pattern[1]) |
|---|
| 572 | if PickId: |
|---|
| 573 | ifpicked = Pattern[2] == self.PatternTree.GetItemText(PatternId) |
|---|
| 574 | LimitId = G2gd.GetPatternTreeItemId(self,PatternId, 'Limits') |
|---|
| 575 | if self.qPlot: |
|---|
| 576 | Id = G2gd.GetPatternTreeItemId(self,self.root, Pattern[2]) |
|---|
| 577 | X = 4*np.pi*npsind(xye[0]/2.0)/Parms[1] |
|---|
| 578 | else: |
|---|
| 579 | X = xye[0] |
|---|
| 580 | if not lenX: |
|---|
| 581 | lenX = len(X) |
|---|
| 582 | Y = xye[1]+offset*N |
|---|
| 583 | if LimitId: |
|---|
| 584 | limits = np.array(self.PatternTree.GetItemPyData(LimitId)) |
|---|
| 585 | if self.qPlot: |
|---|
| 586 | limits = 4*np.pi*npsind(limits/2.0)/Parms[1] |
|---|
| 587 | Lines.append(Plot.axvline(limits[1][0],color='g',dashes=(5,5),picker=3.)) |
|---|
| 588 | Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.)) |
|---|
| 589 | if self.Contour: |
|---|
| 590 | |
|---|
| 591 | if lenX == len(X): |
|---|
| 592 | ContourY.append(N) |
|---|
| 593 | ContourZ.append(Y) |
|---|
| 594 | ContourX = X |
|---|
| 595 | Nseq += 1 |
|---|
| 596 | Plot.set_ylabel('Data sequence',fontsize=12) |
|---|
| 597 | else: |
|---|
| 598 | if ifpicked: |
|---|
| 599 | Z = xye[3]+offset*N |
|---|
| 600 | W = xye[4]+offset*N |
|---|
| 601 | D = xye[5]+offset*N-Ymax*.02 |
|---|
| 602 | if self.Weight: |
|---|
| 603 | W2 = np.sqrt(xye[2]) |
|---|
| 604 | D *= W2-Ymax*.02 |
|---|
| 605 | if self.logPlot: |
|---|
| 606 | Plot.semilogy(X,Y,colors[N%6]+'+',picker=3.,clip_on=False,nonposy='mask') |
|---|
| 607 | Plot.semilogy(X,Z,colors[(N+1)%6],picker=False,nonposy='mask') |
|---|
| 608 | Plot.semilogy(X,W,colors[(N+2)%6],picker=False,nonposy='mask') |
|---|
| 609 | else: |
|---|
| 610 | Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False) |
|---|
| 611 | Plot.plot(X,Z,colors[(N+1)%6],picker=False) |
|---|
| 612 | Plot.plot(X,W,colors[(N+2)%6],picker=False) |
|---|
| 613 | Plot.plot(X,D,colors[(N+3)%6],picker=False) |
|---|
| 614 | Plot.axhline(0.,color=wx.BLACK) |
|---|
| 615 | Page.canvas.SetToolTipString('') |
|---|
| 616 | if self.PatternTree.GetItemText(PickId) == 'Peak List': |
|---|
| 617 | tip = 'On data point: Pick peak - L or R MB.On line: MB down to move' |
|---|
| 618 | Page.canvas.SetToolTipString(tip) |
|---|
| 619 | data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Peak List')) |
|---|
| 620 | for item in data: |
|---|
| 621 | if self.qPlot: |
|---|
| 622 | Lines.append(Plot.axvline(4*math.pi*sind(item[0]/2.)/Parms[1],color=colors[N%6],picker=2.)) |
|---|
| 623 | else: |
|---|
| 624 | Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.)) |
|---|
| 625 | if self.PatternTree.GetItemText(PickId) == 'Limits': |
|---|
| 626 | tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move' |
|---|
| 627 | Page.canvas.SetToolTipString(tip) |
|---|
| 628 | data = self.LimitsTable.GetData() |
|---|
| 629 | else: |
|---|
| 630 | if self.logPlot: |
|---|
| 631 | Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='clip') |
|---|
| 632 | else: |
|---|
| 633 | Plot.plot(X,Y,colors[N%6],picker=False) |
|---|
| 634 | if PickId and self.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']: |
|---|
| 635 | Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Instrument Parameters'))[1::2] |
|---|
| 636 | Parms = dict(zip(Names,Values)) |
|---|
| 637 | try: |
|---|
| 638 | wave = Parms['Lam'] |
|---|
| 639 | except KeyError: |
|---|
| 640 | wave = Parms['Lam1'] |
|---|
| 641 | peaks = np.array((self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Index Peak List')))) |
|---|
| 642 | for peak in peaks: |
|---|
| 643 | if self.qPlot: |
|---|
| 644 | Plot.axvline(4*np.pi*sind(peak[0]/2.0)/wave,color='b') |
|---|
| 645 | else: |
|---|
| 646 | Plot.axvline(peak[0],color='b') |
|---|
| 647 | for hkl in self.HKL: |
|---|
| 648 | if self.qPlot: |
|---|
| 649 | Plot.axvline(4*np.pi*sind(hkl[5]/2.0)/wave,color='r',dashes=(5,5)) |
|---|
| 650 | else: |
|---|
| 651 | Plot.axvline(hkl[5],color='r',dashes=(5,5)) |
|---|
| 652 | if self.Contour: |
|---|
| 653 | acolor = mpl.cm.get_cmap(self.ContourColor) |
|---|
| 654 | Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*self.Cmax,interpolation=self.Interpolate, |
|---|
| 655 | extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower') |
|---|
| 656 | Page.figure.colorbar(Img) |
|---|
| 657 | else: |
|---|
| 658 | self.Lines = Lines |
|---|
| 659 | if not newPlot: |
|---|
| 660 | Page.toolbar.push_current() |
|---|
| 661 | Plot.set_xlim(xylim[0]) |
|---|
| 662 | Plot.set_ylim(xylim[1]) |
|---|
| 663 | xylim = [] |
|---|
| 664 | Page.toolbar.push_current() |
|---|
| 665 | Page.toolbar.draw() |
|---|
| 666 | else: |
|---|
| 667 | Page.canvas.draw() |
|---|
| 668 | self.Pwdr = True |
|---|
| 669 | |
|---|
| 670 | def PlotPowderLines(self): |
|---|
| 671 | global HKL |
|---|
| 672 | |
|---|
| 673 | def OnMotion(event): |
|---|
| 674 | xpos = event.xdata |
|---|
| 675 | if xpos: #avoid out of frame mouse position |
|---|
| 676 | Page.canvas.SetCursor(wx.CROSS_CURSOR) |
|---|
| 677 | self.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)]) |
|---|
| 678 | if self.PickId and self.PatternTree.GetItemText(self.PickId) in ['Index Peak List','Unit Cells List']: |
|---|
| 679 | found = [] |
|---|
| 680 | if len(HKL): |
|---|
| 681 | view = Page.toolbar._views.forward()[0][:2] |
|---|
| 682 | wid = view[1]-view[0] |
|---|
| 683 | found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)] |
|---|
| 684 | if len(found): |
|---|
| 685 | h,k,l = found[0][:3] |
|---|
| 686 | Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l))) |
|---|
| 687 | else: |
|---|
| 688 | Page.canvas.SetToolTipString('') |
|---|
| 689 | |
|---|
| 690 | try: |
|---|
| 691 | plotNum = self.G2plotNB.plotList.index('Powder Lines') |
|---|
| 692 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 693 | Page.figure.clf() |
|---|
| 694 | Plot = Page.figure.gca() |
|---|
| 695 | except ValueError,error: |
|---|
| 696 | Plot = self.G2plotNB.addMpl('Powder Lines').gca() |
|---|
| 697 | plotNum = self.G2plotNB.plotList.index('Powder Lines') |
|---|
| 698 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 699 | Page.canvas.mpl_connect('motion_notify_event', OnMotion) |
|---|
| 700 | |
|---|
| 701 | Page.SetFocus() |
|---|
| 702 | Plot.set_title('Powder Pattern Lines') |
|---|
| 703 | Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14) |
|---|
| 704 | PickId = self.PickId |
|---|
| 705 | PatternId = self.PatternId |
|---|
| 706 | peaks = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Index Peak List')) |
|---|
| 707 | for peak in peaks: |
|---|
| 708 | Plot.axvline(peak[0],color='b') |
|---|
| 709 | HKL = np.array(self.HKL) |
|---|
| 710 | for hkl in self.HKL: |
|---|
| 711 | Plot.axvline(hkl[5],color='r',dashes=(5,5)) |
|---|
| 712 | xmin = peaks[0][0] |
|---|
| 713 | xmax = peaks[-1][0] |
|---|
| 714 | delt = xmax-xmin |
|---|
| 715 | xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)] |
|---|
| 716 | Plot.set_xlim(xlim) |
|---|
| 717 | Page.canvas.draw() |
|---|
| 718 | |
|---|
| 719 | def PlotPeakWidths(self): |
|---|
| 720 | PatternId = self.PatternId |
|---|
| 721 | limitID = G2gd.GetPatternTreeItemId(self,PatternId, 'Limits') |
|---|
| 722 | if limitID: |
|---|
| 723 | limits = self.PatternTree.GetItemPyData(limitID) |
|---|
| 724 | else: |
|---|
| 725 | return |
|---|
| 726 | instParms = self.PatternTree.GetItemPyData( \ |
|---|
| 727 | G2gd.GetPatternTreeItemId(self,PatternId, 'Instrument Parameters')) |
|---|
| 728 | if instParms[0][0] == 'PXC': |
|---|
| 729 | lam = instParms[1][1] |
|---|
| 730 | if len(instParms[1]) == 13: |
|---|
| 731 | GU,GV,GW,LX,LY = instParms[0][6:11] |
|---|
| 732 | else: |
|---|
| 733 | GU,GV,GW,LX,LY = instParms[0][4:9] |
|---|
| 734 | peakID = G2gd.GetPatternTreeItemId(self,PatternId, 'Peak List') |
|---|
| 735 | if peakID: |
|---|
| 736 | peaks = self.PatternTree.GetItemPyData(peakID) |
|---|
| 737 | else: |
|---|
| 738 | peaks = [] |
|---|
| 739 | |
|---|
| 740 | try: |
|---|
| 741 | plotNum = self.G2plotNB.plotList.index('Peak Widths') |
|---|
| 742 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 743 | Page.figure.clf() |
|---|
| 744 | Plot = Page.figure.gca() |
|---|
| 745 | except ValueError,error: |
|---|
| 746 | Plot = self.G2plotNB.addMpl('Peak Widths').gca() |
|---|
| 747 | plotNum = self.G2plotNB.plotList.index('Peak Widths') |
|---|
| 748 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 749 | Page.SetFocus() |
|---|
| 750 | |
|---|
| 751 | Page.canvas.SetToolTipString('') |
|---|
| 752 | colors=['b','g','r','c','m','k'] |
|---|
| 753 | Xmin,Xmax = limits[1] |
|---|
| 754 | Xmin = min(0.5,max(Xmin,1)) |
|---|
| 755 | Xmin /= 2 |
|---|
| 756 | Xmax /= 2 |
|---|
| 757 | nPts = 100 |
|---|
| 758 | delt = (Xmax-Xmin)/nPts |
|---|
| 759 | thetas = [] |
|---|
| 760 | for i in range(nPts): |
|---|
| 761 | thetas.append(Xmin+i*delt) |
|---|
| 762 | X = [] |
|---|
| 763 | Y = [] |
|---|
| 764 | Z = [] |
|---|
| 765 | W = [] |
|---|
| 766 | V = [] |
|---|
| 767 | sig = lambda Th,U,V,W: 1.17741*math.sqrt(U*tand(Th)**2+V*tand(Th)+W)*math.pi/18000. |
|---|
| 768 | gam = lambda Th,X,Y: (X/cosd(Th)+Y*tand(Th))*math.pi/18000. |
|---|
| 769 | gamFW = lambda s,g: math.exp(math.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.) |
|---|
| 770 | gamFW2 = lambda s,g: math.sqrt(s**2+(0.4654996*g)**2)+.5345004*g #Ubaldo Bafile - private communication |
|---|
| 771 | for theta in thetas: |
|---|
| 772 | X.append(4.0*math.pi*sind(theta)/lam) #q |
|---|
| 773 | s = sig(theta,GU,GV,GW) |
|---|
| 774 | g = gam(theta,LX,LY) |
|---|
| 775 | G = gamFW(g,s) |
|---|
| 776 | H = gamFW2(g,s) |
|---|
| 777 | Y.append(s/tand(theta)) |
|---|
| 778 | Z.append(g/tand(theta)) |
|---|
| 779 | W.append(G/tand(theta)) |
|---|
| 780 | V.append(H/tand(theta)) |
|---|
| 781 | Plot.set_title('Instrument and sample peak widths') |
|---|
| 782 | Plot.set_ylabel(r'$\Delta q/q, \Delta d/d$',fontsize=14) |
|---|
| 783 | Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14) |
|---|
| 784 | Plot.plot(X,Y,color='r',label='Gaussian') |
|---|
| 785 | Plot.plot(X,Z,color='g',label='Lorentzian') |
|---|
| 786 | Plot.plot(X,W,color='b',label='G+L') |
|---|
| 787 | Plot.plot(X,V,color='k',label='G+L2') |
|---|
| 788 | X = [] |
|---|
| 789 | Y = [] |
|---|
| 790 | Z = [] |
|---|
| 791 | W = [] |
|---|
| 792 | V = [] |
|---|
| 793 | for peak in peaks: |
|---|
| 794 | X.append(4.0*math.pi*sind(peak[0]/2.0)/lam) |
|---|
| 795 | s = 1.17741*math.sqrt(peak[4])*math.pi/18000. |
|---|
| 796 | g = peak[6]*math.pi/18000. |
|---|
| 797 | G = gamFW(g,s) |
|---|
| 798 | H = gamFW2(g,s) |
|---|
| 799 | Y.append(s/tand(peak[0]/2.)) |
|---|
| 800 | Z.append(g/tand(peak[0]/2.)) |
|---|
| 801 | W.append(G/tand(peak[0]/2.)) |
|---|
| 802 | V.append(H/tand(peak[0]/2.)) |
|---|
| 803 | Plot.plot(X,Y,'+',color='r',label='G peak') |
|---|
| 804 | Plot.plot(X,Z,'+',color='g',label='L peak') |
|---|
| 805 | Plot.plot(X,W,'+',color='b',label='G+L peak') |
|---|
| 806 | Plot.plot(X,V,'+',color='k',label='G+L2 peak') |
|---|
| 807 | Plot.legend(loc='best') |
|---|
| 808 | Page.canvas.draw() |
|---|
| 809 | |
|---|
| 810 | def PlotStrain(self,data): |
|---|
| 811 | # in this instance data is for a phase |
|---|
| 812 | PatternId = self.PatternId |
|---|
| 813 | generalData = data['General'] |
|---|
| 814 | SGData = generalData['SGData'] |
|---|
| 815 | MuStrKeys = G2spc.MustrainNames(SGData) |
|---|
| 816 | cell = generalData['Cell'][1:] |
|---|
| 817 | A,B = G2lat.cell2AB(cell[:6]) |
|---|
| 818 | Vol = cell[6] |
|---|
| 819 | useList = data['Histograms'] |
|---|
| 820 | numPlots = len(useList) |
|---|
| 821 | |
|---|
| 822 | try: |
|---|
| 823 | plotNum = self.G2plotNB.plotList.index('Microstrain') |
|---|
| 824 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 825 | Page.figure.clf() |
|---|
| 826 | Plot = mp3d.Axes3D(Page.figure) |
|---|
| 827 | except ValueError,error: |
|---|
| 828 | Plot = mp3d.Axes3D(self.G2plotNB.add3D('Microstrain')) |
|---|
| 829 | plotNum = self.G2plotNB.plotList.index('Microstrain') |
|---|
| 830 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 831 | Page.SetFocus() |
|---|
| 832 | self.G2plotNB.status.SetStatusText('Adjust frame size to get desired aspect ratio',1) |
|---|
| 833 | |
|---|
| 834 | for item in useList: |
|---|
| 835 | if useList[item]['Show']: |
|---|
| 836 | muStrain = useList[item]['Mustrain'] |
|---|
| 837 | PHI = np.linspace(0.,360.,30,True) |
|---|
| 838 | PSI = np.linspace(0.,180.,30,True) |
|---|
| 839 | X = np.outer(npsind(PHI),npsind(PSI)) |
|---|
| 840 | Y = np.outer(npcosd(PHI),npsind(PSI)) |
|---|
| 841 | Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI)) |
|---|
| 842 | if muStrain[0] == 'isotropic': |
|---|
| 843 | muiso = muStrain[1][0]*math.pi/0.018 |
|---|
| 844 | X *= muiso |
|---|
| 845 | Y *= muiso |
|---|
| 846 | Z *= muiso |
|---|
| 847 | |
|---|
| 848 | elif muStrain[0] == 'uniaxial': |
|---|
| 849 | def uniaxMustrain(xyz,muiso,muaniso,axes): |
|---|
| 850 | cp = abs(np.dot(xyz,axes)) |
|---|
| 851 | S = muiso+muaniso*cp |
|---|
| 852 | return S*xyz*math.pi/0.018 |
|---|
| 853 | muiso,muaniso = muStrain[1][:2] |
|---|
| 854 | axes = np.inner(A,np.array(muStrain[3])) |
|---|
| 855 | axes /= nl.norm(axes) |
|---|
| 856 | Shkl = np.array(muStrain[1]) |
|---|
| 857 | Shape = X.shape[0] |
|---|
| 858 | XYZ = np.dstack((X,Y,Z)) |
|---|
| 859 | XYZ = np.nan_to_num(np.apply_along_axis(uniaxMustrain,2,XYZ,muiso,muaniso,axes)) |
|---|
| 860 | X,Y,Z = np.dsplit(XYZ,3) |
|---|
| 861 | X = X[:,:,0] |
|---|
| 862 | Y = Y[:,:,0] |
|---|
| 863 | Z = Z[:,:,0] |
|---|
| 864 | |
|---|
| 865 | elif muStrain[0] == 'generalized': |
|---|
| 866 | def genMustrain(xyz,SGData,A,Shkl): |
|---|
| 867 | uvw = np.inner(A.T,xyz) |
|---|
| 868 | Strm = np.array(G2spc.MustrainCoeff(uvw,SGData)) |
|---|
| 869 | sum = np.sqrt(np.sum(np.multiply(Shkl,Strm)))*math.pi/0.018 |
|---|
| 870 | return sum*xyz |
|---|
| 871 | Shkl = np.array(muStrain[4]) |
|---|
| 872 | if np.any(Shkl): |
|---|
| 873 | Shape = X.shape[0] |
|---|
| 874 | XYZ = np.dstack((X,Y,Z)) |
|---|
| 875 | XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl)) |
|---|
| 876 | X,Y,Z = np.dsplit(XYZ,3) |
|---|
| 877 | X = X[:,:,0] |
|---|
| 878 | Y = Y[:,:,0] |
|---|
| 879 | Z = Z[:,:,0] |
|---|
| 880 | |
|---|
| 881 | if np.any(X) and np.any(Y) and np.any(Z): |
|---|
| 882 | Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g') |
|---|
| 883 | |
|---|
| 884 | Plot.set_xlabel('X') |
|---|
| 885 | Plot.set_ylabel('Y') |
|---|
| 886 | Plot.set_zlabel('Z') |
|---|
| 887 | Page.canvas.draw() |
|---|
| 888 | |
|---|
| 889 | def PlotExposedImage(self,newPlot=False,event=None): |
|---|
| 890 | plotNo = self.G2plotNB.nb.GetSelection() |
|---|
| 891 | if self.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image': |
|---|
| 892 | PlotImage(self,newPlot,event) |
|---|
| 893 | elif self.G2plotNB.nb.GetPageText(plotNo) == '2D Integration': |
|---|
| 894 | PlotIntegration(self,newPlot,event) |
|---|
| 895 | |
|---|
| 896 | def PlotImage(self,newPlot=False,event=None): |
|---|
| 897 | from matplotlib.patches import Ellipse,Arc,Circle,Polygon |
|---|
| 898 | import numpy.ma as ma |
|---|
| 899 | Dsp = lambda tth,wave: wave/(2.*sind(tth/2.)) |
|---|
| 900 | global Data,Masks |
|---|
| 901 | Data = self.PatternTree.GetItemPyData( |
|---|
| 902 | G2gd.GetPatternTreeItemId(self,self.Image, 'Image Controls')) |
|---|
| 903 | Masks = self.PatternTree.GetItemPyData( |
|---|
| 904 | G2gd.GetPatternTreeItemId(self,self.Image, 'Masks')) |
|---|
| 905 | |
|---|
| 906 | def OnImMotion(event): |
|---|
| 907 | Page.canvas.SetToolTipString('') |
|---|
| 908 | sizexy = Data['size'] |
|---|
| 909 | if event.xdata and event.ydata: #avoid out of frame errors |
|---|
| 910 | Page.canvas.SetCursor(wx.CROSS_CURSOR) |
|---|
| 911 | item = self.itemPicked |
|---|
| 912 | pixelSize = Data['pixelSize'] |
|---|
| 913 | scalex = 1000./pixelSize[0] |
|---|
| 914 | scaley = 1000./pixelSize[1] |
|---|
| 915 | if item and self.PatternTree.GetItemText(self.PickId) == 'Image Controls': |
|---|
| 916 | if 'Text' in str(item): |
|---|
| 917 | Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata)) |
|---|
| 918 | else: |
|---|
| 919 | xcent,ycent = Data['center'] |
|---|
| 920 | xpos = event.xdata-xcent |
|---|
| 921 | ypos = event.ydata-ycent |
|---|
| 922 | tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data) |
|---|
| 923 | if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']: |
|---|
| 924 | Page.canvas.SetToolTipString('%6d deg'%(azm)) |
|---|
| 925 | elif 'line1' in str(item) or 'line2' in str(item): |
|---|
| 926 | Page.canvas.SetToolTipString('%8.3fdeg'%(tth)) |
|---|
| 927 | else: |
|---|
| 928 | xpos = event.xdata |
|---|
| 929 | ypos = event.ydata |
|---|
| 930 | xpix = xpos*scalex |
|---|
| 931 | ypix = ypos*scaley |
|---|
| 932 | Int = 0 |
|---|
| 933 | if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]): |
|---|
| 934 | Int = self.ImageZ[ypix][xpix] |
|---|
| 935 | tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data) |
|---|
| 936 | Q = 2.*math.pi/dsp |
|---|
| 937 | if self.setPoly: |
|---|
| 938 | self.G2plotNB.status.SetFields(['','Polygon mask pick - LB next point, RB close polygon']) |
|---|
| 939 | else: |
|---|
| 940 | self.G2plotNB.status.SetFields(\ |
|---|
| 941 | ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]) |
|---|
| 942 | |
|---|
| 943 | def OnImPlotKeyPress(event): |
|---|
| 944 | try: |
|---|
| 945 | PickName = self.PatternTree.GetItemText(self.PickId) |
|---|
| 946 | except TypeError: |
|---|
| 947 | return |
|---|
| 948 | if PickName == 'Masks': |
|---|
| 949 | Xpos = event.xdata |
|---|
| 950 | if not Xpos: #got point out of frame |
|---|
| 951 | return |
|---|
| 952 | Ypos = event.ydata |
|---|
| 953 | if event.key == 's': |
|---|
| 954 | print 'spot mask @ ',Xpos,Ypos |
|---|
| 955 | Masks['Points'].append([Xpos,Ypos,1.]) |
|---|
| 956 | elif event.key == 'r': |
|---|
| 957 | tth = G2img.GetTth(Xpos,Ypos,Data) |
|---|
| 958 | print 'ring mask @ ',Xpos,Ypos,tth |
|---|
| 959 | Masks['Rings'].append([tth,0.1]) |
|---|
| 960 | elif event.key == 'a': |
|---|
| 961 | tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data) |
|---|
| 962 | azm = int(azm) |
|---|
| 963 | print 'arc mask @ ', Xpos,Ypos |
|---|
| 964 | Masks['Arcs'].append([tth,[azm-5,azm+5],0.1]) |
|---|
| 965 | elif event.key == 'p': |
|---|
| 966 | self.setPoly = True |
|---|
| 967 | Masks['Polygons'].append([]) |
|---|
| 968 | self.G2plotNB.status.SetFields(['','Polygon mask active - LB pick next point, RB close polygon']) |
|---|
| 969 | G2imG.UpdateMasks(self,Masks) |
|---|
| 970 | elif PickName == 'Image Controls': |
|---|
| 971 | if event.key == 'c': |
|---|
| 972 | Xpos = event.xdata |
|---|
| 973 | if not Xpos: #got point out of frame |
|---|
| 974 | return |
|---|
| 975 | Ypos = event.ydata |
|---|
| 976 | dlg = wx.MessageDialog(self,'Are you sure you want to change the center?', |
|---|
| 977 | 'Center change',style=wx.OK|wx.CANCEL) |
|---|
| 978 | try: |
|---|
| 979 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 980 | print 'move center to: ',Xpos,Ypos |
|---|
| 981 | Data['center'] = [Xpos,Ypos] |
|---|
| 982 | G2imG.UpdateImageControls(self,Data,Masks) |
|---|
| 983 | finally: |
|---|
| 984 | dlg.Destroy() |
|---|
| 985 | elif event.key == 'l': |
|---|
| 986 | if self.logPlot: |
|---|
| 987 | self.logPlot = False |
|---|
| 988 | else: |
|---|
| 989 | self.logPlot = True |
|---|
| 990 | PlotImage(self) |
|---|
| 991 | |
|---|
| 992 | def OnKeyBox(event): |
|---|
| 993 | if self.G2plotNB.nb.GetSelection() == self.G2plotNB.plotList.index('2D Powder Image'): |
|---|
| 994 | event.key = cb.GetValue()[0] |
|---|
| 995 | cb.SetValue(' key press') |
|---|
| 996 | if event.key in 'l': |
|---|
| 997 | OnImPlotKeyPress(event) |
|---|
| 998 | |
|---|
| 999 | def OnImPick(event): |
|---|
| 1000 | if self.PatternTree.GetItemText(self.PickId) not in ['Image Controls','Masks']: |
|---|
| 1001 | return |
|---|
| 1002 | if self.setPoly: |
|---|
| 1003 | polygon = Masks['Polygons'][-1] |
|---|
| 1004 | xpos,ypos = event.mouseevent.xdata,event.mouseevent.ydata |
|---|
| 1005 | if xpos and ypos: #point inside image |
|---|
| 1006 | if len(polygon) > 2 and event.mouseevent.button == 3: |
|---|
| 1007 | x0,y0 = polygon[0] |
|---|
| 1008 | polygon.append([x0,y0]) |
|---|
| 1009 | self.setPoly = False |
|---|
| 1010 | self.G2plotNB.status.SetFields(['','Polygon closed - RB drag a vertex to change shape']) |
|---|
| 1011 | else: |
|---|
| 1012 | self.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(xpos,ypos)]) |
|---|
| 1013 | polygon.append([xpos,ypos]) |
|---|
| 1014 | G2imG.UpdateMasks(self,Masks) |
|---|
| 1015 | else: |
|---|
| 1016 | if self.itemPicked is not None: return |
|---|
| 1017 | self.itemPicked = event.artist |
|---|
| 1018 | self.mousePicked = event.mouseevent |
|---|
| 1019 | |
|---|
| 1020 | def OnImRelease(event): |
|---|
| 1021 | try: |
|---|
| 1022 | PickName = self.PatternTree.GetItemText(self.PickId) |
|---|
| 1023 | except TypeError: |
|---|
| 1024 | return |
|---|
| 1025 | if PickName not in ['Image Controls','Masks']: |
|---|
| 1026 | return |
|---|
| 1027 | pixelSize = Data['pixelSize'] |
|---|
| 1028 | scalex = 1000./pixelSize[0] |
|---|
| 1029 | scaley = 1000./pixelSize[1] |
|---|
| 1030 | pixLimit = Data['pixLimit'] |
|---|
| 1031 | if self.itemPicked is None and PickName == 'Image Controls': |
|---|
| 1032 | # sizexy = Data['size'] |
|---|
| 1033 | Xpos = event.xdata |
|---|
| 1034 | if not (Xpos and self.ifGetRing): #got point out of frame |
|---|
| 1035 | return |
|---|
| 1036 | Ypos = event.ydata |
|---|
| 1037 | if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected |
|---|
| 1038 | if event.button == 1: |
|---|
| 1039 | Xpix = Xpos*scalex |
|---|
| 1040 | Ypix = Ypos*scaley |
|---|
| 1041 | xpos,ypos,I,J = G2img.ImageLocalMax(self.ImageZ,pixLimit,Xpix,Ypix) |
|---|
| 1042 | if I and J: |
|---|
| 1043 | xpos += .5 #shift to pixel center |
|---|
| 1044 | ypos += .5 |
|---|
| 1045 | xpos /= scalex #convert to mm |
|---|
| 1046 | ypos /= scaley |
|---|
| 1047 | Data['ring'].append([xpos,ypos]) |
|---|
| 1048 | PlotImage(self) |
|---|
| 1049 | return |
|---|
| 1050 | else: |
|---|
| 1051 | xpos = event.xdata |
|---|
| 1052 | if xpos: #avoid out of frame mouse position |
|---|
| 1053 | ypos = event.ydata |
|---|
| 1054 | if self.ifGetRing: |
|---|
| 1055 | xypos = [xpos,ypos] |
|---|
| 1056 | rings = Data['ring'] |
|---|
| 1057 | for ring in rings: |
|---|
| 1058 | if np.allclose(ring,xypos,.01,0): |
|---|
| 1059 | rings.remove(ring) |
|---|
| 1060 | else: |
|---|
| 1061 | tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data) |
|---|
| 1062 | itemPicked = str(self.itemPicked) |
|---|
| 1063 | if 'Line2D' in itemPicked and PickName == 'Image Controls': |
|---|
| 1064 | if 'line1' in itemPicked: |
|---|
| 1065 | Data['IOtth'][0] = max(tth,0.001) |
|---|
| 1066 | elif 'line2' in itemPicked: |
|---|
| 1067 | Data['IOtth'][1] = tth |
|---|
| 1068 | elif 'line3' in itemPicked and not Data['fullIntegrate']: |
|---|
| 1069 | Data['LRazimuth'][0] = int(azm) |
|---|
| 1070 | elif 'line4' in itemPicked and not Data['fullIntegrate']: |
|---|
| 1071 | Data['LRazimuth'][1] = int(azm) |
|---|
| 1072 | |
|---|
| 1073 | if Data['LRazimuth'][1] < Data['LRazimuth'][0]: |
|---|
| 1074 | Data['LRazimuth'][1] += 360 |
|---|
| 1075 | if Data['IOtth'][0] > Data['IOtth'][1]: |
|---|
| 1076 | Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0] |
|---|
| 1077 | |
|---|
| 1078 | self.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0])) |
|---|
| 1079 | self.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1])) |
|---|
| 1080 | self.Lazim.SetValue("%6d" % (Data['LRazimuth'][0])) |
|---|
| 1081 | self.Razim.SetValue("%6d" % (Data['LRazimuth'][1])) |
|---|
| 1082 | elif 'Circle' in itemPicked and PickName == 'Masks': |
|---|
| 1083 | spots = Masks['Points'] |
|---|
| 1084 | newPos = itemPicked.split(')')[0].split('(')[2].split(',') |
|---|
| 1085 | newPos = np.array([float(newPos[0]),float(newPos[1])]) |
|---|
| 1086 | for spot in spots: |
|---|
| 1087 | if np.allclose(np.array([spot[:2]]),newPos): |
|---|
| 1088 | spot[:2] = xpos,ypos |
|---|
| 1089 | G2imG.UpdateMasks(self,Masks) |
|---|
| 1090 | elif 'Line2D' in itemPicked and PickName == 'Masks': |
|---|
| 1091 | Obj = self.itemPicked.findobj() |
|---|
| 1092 | rings = Masks['Rings'] |
|---|
| 1093 | arcs = Masks['Arcs'] |
|---|
| 1094 | polygons = Masks['Polygons'] |
|---|
| 1095 | for ring in self.ringList: |
|---|
| 1096 | if Obj == ring[0]: |
|---|
| 1097 | rN = ring[1] |
|---|
| 1098 | if ring[2] == 'o': |
|---|
| 1099 | rings[rN][0] = G2img.GetTth(xpos,ypos,Data)-rings[rN][1]/2. |
|---|
| 1100 | else: |
|---|
| 1101 | rings[rN][0] = G2img.GetTth(xpos,ypos,Data)+rings[rN][1]/2. |
|---|
| 1102 | for arc in self.arcList: |
|---|
| 1103 | if Obj == arc[0]: |
|---|
| 1104 | aN = arc[1] |
|---|
| 1105 | if arc[2] == 'o': |
|---|
| 1106 | arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)-arcs[aN][2]/2 |
|---|
| 1107 | elif arc[2] == 'i': |
|---|
| 1108 | arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)+arcs[aN][2]/2 |
|---|
| 1109 | elif arc[2] == 'l': |
|---|
| 1110 | arcs[aN][1][0] = int(G2img.GetAzm(xpos,ypos,Data)) |
|---|
| 1111 | else: |
|---|
| 1112 | arcs[aN][1][1] = int(G2img.GetAzm(xpos,ypos,Data)) |
|---|
| 1113 | for poly in self.polyList: |
|---|
| 1114 | if Obj == poly[0]: |
|---|
| 1115 | ind = self.itemPicked.contains(self.mousePicked)[1]['ind'][0] |
|---|
| 1116 | oldPos = np.array([self.mousePicked.xdata,self.mousePicked.ydata]) |
|---|
| 1117 | pN = poly[1] |
|---|
| 1118 | for i,xy in enumerate(polygons[pN]): |
|---|
| 1119 | if np.allclose(np.array([xy]),oldPos,atol=1.0): |
|---|
| 1120 | polygons[pN][i] = xpos,ypos |
|---|
| 1121 | G2imG.UpdateMasks(self,Masks) |
|---|
| 1122 | # else: #keep for future debugging |
|---|
| 1123 | # print str(self.itemPicked),event.xdata,event.ydata,event.button |
|---|
| 1124 | PlotImage(self) |
|---|
| 1125 | self.itemPicked = None |
|---|
| 1126 | |
|---|
| 1127 | try: |
|---|
| 1128 | plotNum = self.G2plotNB.plotList.index('2D Powder Image') |
|---|
| 1129 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1130 | if not newPlot: |
|---|
| 1131 | Plot = Page.figure.gca() #get previous powder plot & get limits |
|---|
| 1132 | xylim = Plot.get_xlim(),Plot.get_ylim() |
|---|
| 1133 | Page.figure.clf() |
|---|
| 1134 | Plot = Page.figure.gca() #get a fresh plot after clf() |
|---|
| 1135 | |
|---|
| 1136 | except ValueError,error: |
|---|
| 1137 | Plot = self.G2plotNB.addMpl('2D Powder Image').gca() |
|---|
| 1138 | plotNum = self.G2plotNB.plotList.index('2D Powder Image') |
|---|
| 1139 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1140 | Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress) |
|---|
| 1141 | Page.canvas.mpl_connect('motion_notify_event', OnImMotion) |
|---|
| 1142 | Page.canvas.mpl_connect('pick_event', OnImPick) |
|---|
| 1143 | Page.canvas.mpl_connect('button_release_event', OnImRelease) |
|---|
| 1144 | xylim = [] |
|---|
| 1145 | if not event: #event from GUI TextCtrl - don't want focus to change to plot!!! |
|---|
| 1146 | Page.SetFocus() |
|---|
| 1147 | Title = self.PatternTree.GetItemText(self.Image)[4:] |
|---|
| 1148 | self.G2plotNB.status.DestroyChildren() |
|---|
| 1149 | if self.logPlot: |
|---|
| 1150 | Title = 'log('+Title+')' |
|---|
| 1151 | Plot.set_title(Title) |
|---|
| 1152 | try: |
|---|
| 1153 | if self.PatternTree.GetItemText(self.PickId) in ['Image Controls',]: |
|---|
| 1154 | if self.logPlot: |
|---|
| 1155 | Choice = (' key press','l: log(I) off') |
|---|
| 1156 | else: |
|---|
| 1157 | Choice = (' key press','l: log(I) on') |
|---|
| 1158 | cb = wx.ComboBox(self.G2plotNB.status,style=wx.CB_DROPDOWN|wx.CB_READONLY, |
|---|
| 1159 | choices=Choice) |
|---|
| 1160 | cb.Bind(wx.EVT_COMBOBOX, OnKeyBox) |
|---|
| 1161 | cb.SetValue(' key press') |
|---|
| 1162 | except TypeError: |
|---|
| 1163 | pass |
|---|
| 1164 | size,imagefile = self.PatternTree.GetItemPyData(self.Image) |
|---|
| 1165 | if imagefile != self.oldImagefile: |
|---|
| 1166 | imagefile = G2IO.CheckImageFile(self,imagefile) |
|---|
| 1167 | if not imagefile: |
|---|
| 1168 | self.G2plotNB.Delete('2D Powder Image') |
|---|
| 1169 | return |
|---|
| 1170 | self.PatternTree.SetItemPyData(self.Image,[size,imagefile]) |
|---|
| 1171 | self.ImageZ = G2IO.GetImageData(self,imagefile,imageOnly=True) |
|---|
| 1172 | # print self.ImageZ.shape,self.ImageZ.size,Data['size'] #might be useful debugging line |
|---|
| 1173 | self.oldImagefile = imagefile |
|---|
| 1174 | |
|---|
| 1175 | imScale = 1 |
|---|
| 1176 | if len(self.ImageZ) > 1024: |
|---|
| 1177 | imScale = len(self.ImageZ)/1024 |
|---|
| 1178 | sizexy = Data['size'] |
|---|
| 1179 | pixelSize = Data['pixelSize'] |
|---|
| 1180 | scalex = 1000./pixelSize[0] |
|---|
| 1181 | scaley = 1000./pixelSize[1] |
|---|
| 1182 | Xmax = sizexy[0]*pixelSize[0]/1000. |
|---|
| 1183 | Ymax = sizexy[1]*pixelSize[1]/1000. |
|---|
| 1184 | xlim = (0,Xmax) |
|---|
| 1185 | ylim = (Ymax,0) |
|---|
| 1186 | Imin,Imax = Data['range'][1] |
|---|
| 1187 | acolor = mpl.cm.get_cmap(Data['color']) |
|---|
| 1188 | xcent,ycent = Data['center'] |
|---|
| 1189 | Plot.set_xlabel('Image x-axis, mm',fontsize=12) |
|---|
| 1190 | Plot.set_ylabel('Image y-axis, mm',fontsize=12) |
|---|
| 1191 | #do threshold mask - "real" mask - others are just bondaries |
|---|
| 1192 | Zlim = Masks['Thresholds'][1] |
|---|
| 1193 | wx.BeginBusyCursor() |
|---|
| 1194 | try: |
|---|
| 1195 | MA = ma.masked_greater(ma.masked_less(self.ImageZ,Zlim[0]),Zlim[1]) |
|---|
| 1196 | MaskA = ma.getmaskarray(MA) |
|---|
| 1197 | A = G2img.ImageCompress(MA,imScale) |
|---|
| 1198 | AM = G2img.ImageCompress(MaskA,imScale) |
|---|
| 1199 | if self.logPlot: |
|---|
| 1200 | A = np.log(A) |
|---|
| 1201 | AM = np.log(AM) |
|---|
| 1202 | Imin,Imax = [np.amin(A),np.amax(A)] |
|---|
| 1203 | |
|---|
| 1204 | ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds', |
|---|
| 1205 | interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Xmax,0]) |
|---|
| 1206 | Img = Plot.imshow(A,aspect='equal',cmap=acolor, |
|---|
| 1207 | interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0]) |
|---|
| 1208 | if self.setPoly: |
|---|
| 1209 | Img.set_picker(True) |
|---|
| 1210 | |
|---|
| 1211 | Plot.plot(xcent,ycent,'x') |
|---|
| 1212 | if Data['showLines']: |
|---|
| 1213 | LRAzim = Data['LRazimuth'] #NB: integers |
|---|
| 1214 | AzmthOff = Data['azmthOff'] |
|---|
| 1215 | IOtth = Data['IOtth'] |
|---|
| 1216 | wave = Data['wavelength'] |
|---|
| 1217 | dspI = wave/(2.0*sind(IOtth[0]/2.0)) |
|---|
| 1218 | ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola) |
|---|
| 1219 | dspO = wave/(2.0*sind(IOtth[1]/2.0)) |
|---|
| 1220 | ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse |
|---|
| 1221 | if Data['fullIntegrate']: |
|---|
| 1222 | Azm = np.array(range(0,361)) |
|---|
| 1223 | else: |
|---|
| 1224 | Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff |
|---|
| 1225 | if ellI: |
|---|
| 1226 | xyI = [] |
|---|
| 1227 | for azm in Azm: |
|---|
| 1228 | xyI.append(G2img.GetDetectorXY(dspI,azm,Data)) |
|---|
| 1229 | xyI = np.array(xyI) |
|---|
| 1230 | arcxI,arcyI = xyI.T |
|---|
| 1231 | Plot.plot(arcxI,arcyI,picker=3) |
|---|
| 1232 | if ellO: |
|---|
| 1233 | xyO = [] |
|---|
| 1234 | for azm in Azm: |
|---|
| 1235 | xyO.append(G2img.GetDetectorXY(dspO,azm,Data)) |
|---|
| 1236 | xyO = np.array(xyO) |
|---|
| 1237 | arcxO,arcyO = xyO.T |
|---|
| 1238 | Plot.plot(arcxO,arcyO,picker=3) |
|---|
| 1239 | if ellO and ellI and not Data['fullIntegrate']: |
|---|
| 1240 | Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3) |
|---|
| 1241 | Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3) |
|---|
| 1242 | for xring,yring in Data['ring']: |
|---|
| 1243 | Plot.plot(xring,yring,'r+',picker=3) |
|---|
| 1244 | if Data['setRings']: |
|---|
| 1245 | rings = np.concatenate((Data['rings']),axis=0) |
|---|
| 1246 | for xring,yring,dsp in rings: |
|---|
| 1247 | Plot.plot(xring,yring,'r+') |
|---|
| 1248 | for ellipse in Data['ellipses']: |
|---|
| 1249 | cent,phi,[width,height],col = ellipse |
|---|
| 1250 | Plot.add_artist(Ellipse([cent[0],cent[1]],2*width,2*height,phi,ec=col,fc='none')) |
|---|
| 1251 | Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center') |
|---|
| 1252 | #masks - mask lines numbered after integration limit lines |
|---|
| 1253 | spots = Masks['Points'] |
|---|
| 1254 | rings = Masks['Rings'] |
|---|
| 1255 | arcs = Masks['Arcs'] |
|---|
| 1256 | polygons = Masks['Polygons'] |
|---|
| 1257 | for x,y,d in spots: |
|---|
| 1258 | Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3)) |
|---|
| 1259 | self.ringList = [] |
|---|
| 1260 | for iring,(tth,thick) in enumerate(rings): |
|---|
| 1261 | wave = Data['wavelength'] |
|---|
| 1262 | x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data))),2) |
|---|
| 1263 | x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth-thick/2.,wave),Data))),2) |
|---|
| 1264 | self.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o']) |
|---|
| 1265 | self.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i']) |
|---|
| 1266 | self.arcList = [] |
|---|
| 1267 | for iarc,(tth,azm,thick) in enumerate(arcs): |
|---|
| 1268 | wave = Data['wavelength'] |
|---|
| 1269 | x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data),azm)),2) |
|---|
| 1270 | x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(max(0.01,tth-thick/2.),wave),Data),azm)),2) |
|---|
| 1271 | self.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o']) |
|---|
| 1272 | self.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i']) |
|---|
| 1273 | self.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l']) |
|---|
| 1274 | self.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u']) |
|---|
| 1275 | self.polyList = [] |
|---|
| 1276 | for ipoly,polygon in enumerate(polygons): |
|---|
| 1277 | x,y = np.hsplit(np.array(polygon),2) |
|---|
| 1278 | self.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly]) |
|---|
| 1279 | Plot.plot(x,y,'r') |
|---|
| 1280 | colorBar = Page.figure.colorbar(Img) |
|---|
| 1281 | Plot.set_xlim(xlim) |
|---|
| 1282 | Plot.set_ylim(ylim) |
|---|
| 1283 | if not newPlot and xylim: |
|---|
| 1284 | Page.toolbar.push_current() |
|---|
| 1285 | Plot.set_xlim(xylim[0]) |
|---|
| 1286 | Plot.set_ylim(xylim[1]) |
|---|
| 1287 | xylim = [] |
|---|
| 1288 | Page.toolbar.push_current() |
|---|
| 1289 | Page.toolbar.draw() |
|---|
| 1290 | else: |
|---|
| 1291 | Page.canvas.draw() |
|---|
| 1292 | finally: |
|---|
| 1293 | wx.EndBusyCursor() |
|---|
| 1294 | |
|---|
| 1295 | def PlotIntegration(self,newPlot=False,event=None): |
|---|
| 1296 | |
|---|
| 1297 | def OnMotion(event): |
|---|
| 1298 | Page.canvas.SetToolTipString('') |
|---|
| 1299 | Page.canvas.SetCursor(wx.CROSS_CURSOR) |
|---|
| 1300 | azm = event.ydata |
|---|
| 1301 | tth = event.xdata |
|---|
| 1302 | if azm and tth: |
|---|
| 1303 | self.G2plotNB.status.SetFields(\ |
|---|
| 1304 | ['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)]) |
|---|
| 1305 | |
|---|
| 1306 | try: |
|---|
| 1307 | plotNum = self.G2plotNB.plotList.index('2D Integration') |
|---|
| 1308 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1309 | if not newPlot: |
|---|
| 1310 | Plot = Page.figure.gca() #get previous plot & get limits |
|---|
| 1311 | xylim = Plot.get_xlim(),Plot.get_ylim() |
|---|
| 1312 | Page.figure.clf() |
|---|
| 1313 | Plot = Page.figure.gca() #get a fresh plot after clf() |
|---|
| 1314 | |
|---|
| 1315 | except ValueError,error: |
|---|
| 1316 | Plot = self.G2plotNB.addMpl('2D Integration').gca() |
|---|
| 1317 | plotNum = self.G2plotNB.plotList.index('2D Integration') |
|---|
| 1318 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1319 | Page.canvas.mpl_connect('motion_notify_event', OnMotion) |
|---|
| 1320 | Page.views = False |
|---|
| 1321 | view = False |
|---|
| 1322 | if not event: |
|---|
| 1323 | Page.SetFocus() |
|---|
| 1324 | |
|---|
| 1325 | Data = self.PatternTree.GetItemPyData( |
|---|
| 1326 | G2gd.GetPatternTreeItemId(self,self.Image, 'Image Controls')) |
|---|
| 1327 | image = self.Integrate[0] |
|---|
| 1328 | xsc = self.Integrate[1] |
|---|
| 1329 | ysc = self.Integrate[2] |
|---|
| 1330 | Imin,Imax = Data['range'][1] |
|---|
| 1331 | acolor = mpl.cm.get_cmap(Data['color']) |
|---|
| 1332 | Plot.set_title(self.PatternTree.GetItemText(self.Image)[4:]) |
|---|
| 1333 | Plot.set_ylabel('azimuth',fontsize=12) |
|---|
| 1334 | Plot.set_xlabel('2-theta',fontsize=12) |
|---|
| 1335 | Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \ |
|---|
| 1336 | extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto') |
|---|
| 1337 | colorBar = Page.figure.colorbar(Img) |
|---|
| 1338 | if Data['setRings']: |
|---|
| 1339 | rings = np.concatenate((Data['rings']),axis=0) |
|---|
| 1340 | for xring,yring,dsp in rings: |
|---|
| 1341 | x,y = G2img.GetTthAzm(xring,yring,Data) |
|---|
| 1342 | Plot.plot(x,y,'r+') |
|---|
| 1343 | if Data['ellipses']: |
|---|
| 1344 | for ellipse in Data['ellipses']: |
|---|
| 1345 | ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color |
|---|
| 1346 | x,y = np.hsplit(ring,2) |
|---|
| 1347 | tth,azm = G2img.GetTthAzm(x,y,Data) |
|---|
| 1348 | Plot.plot(tth,azm,'b,') |
|---|
| 1349 | if not newPlot: |
|---|
| 1350 | Page.toolbar.push_current() |
|---|
| 1351 | Plot.set_xlim(xylim[0]) |
|---|
| 1352 | Plot.set_ylim(xylim[1]) |
|---|
| 1353 | xylim = [] |
|---|
| 1354 | Page.toolbar.push_current() |
|---|
| 1355 | Page.toolbar.draw() |
|---|
| 1356 | else: |
|---|
| 1357 | Page.canvas.draw() |
|---|
| 1358 | |
|---|
| 1359 | def PlotTRImage(self,tax,tay,taz,newPlot=False): |
|---|
| 1360 | #a test plot routine - not normally used |
|---|
| 1361 | |
|---|
| 1362 | def OnMotion(event): |
|---|
| 1363 | Page.canvas.SetToolTipString('') |
|---|
| 1364 | Page.canvas.SetCursor(wx.CROSS_CURSOR) |
|---|
| 1365 | azm = event.xdata |
|---|
| 1366 | tth = event.ydata |
|---|
| 1367 | if azm and tth: |
|---|
| 1368 | self.G2plotNB.status.SetFields(\ |
|---|
| 1369 | ['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)]) |
|---|
| 1370 | |
|---|
| 1371 | try: |
|---|
| 1372 | plotNum = self.G2plotNB.plotList.index('2D Transformed Powder Image') |
|---|
| 1373 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1374 | if not newPlot: |
|---|
| 1375 | Plot = Page.figure.gca() #get previous plot & get limits |
|---|
| 1376 | xylim = Plot.get_xlim(),Plot.get_ylim() |
|---|
| 1377 | Page.figure.clf() |
|---|
| 1378 | Plot = Page.figure.gca() #get a fresh plot after clf() |
|---|
| 1379 | |
|---|
| 1380 | except ValueError,error: |
|---|
| 1381 | Plot = self.G2plotNB.addMpl('2D Transformed Powder Image').gca() |
|---|
| 1382 | plotNum = self.G2plotNB.plotList.index('2D Transformed Powder Image') |
|---|
| 1383 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1384 | Page.canvas.mpl_connect('motion_notify_event', OnMotion) |
|---|
| 1385 | Page.views = False |
|---|
| 1386 | view = False |
|---|
| 1387 | Page.SetFocus() |
|---|
| 1388 | |
|---|
| 1389 | Data = self.PatternTree.GetItemPyData( |
|---|
| 1390 | G2gd.GetPatternTreeItemId(self,self.Image, 'Image Controls')) |
|---|
| 1391 | Imin,Imax = Data['range'][1] |
|---|
| 1392 | step = (Imax-Imin)/5. |
|---|
| 1393 | V = np.arange(Imin,Imax,step) |
|---|
| 1394 | acolor = mpl.cm.get_cmap(Data['color']) |
|---|
| 1395 | Plot.set_title(self.PatternTree.GetItemText(self.Image)[4:]) |
|---|
| 1396 | Plot.set_xlabel('azimuth',fontsize=12) |
|---|
| 1397 | Plot.set_ylabel('2-theta',fontsize=12) |
|---|
| 1398 | Plot.contour(tax,tay,taz,V,cmap=acolor) |
|---|
| 1399 | if Data['showLines']: |
|---|
| 1400 | IOtth = Data['IOtth'] |
|---|
| 1401 | if Data['fullIntegrate']: |
|---|
| 1402 | LRAzim = [-180,180] |
|---|
| 1403 | else: |
|---|
| 1404 | LRAzim = Data['LRazimuth'] #NB: integers |
|---|
| 1405 | Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True) |
|---|
| 1406 | Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True) |
|---|
| 1407 | if not Data['fullIntegrate']: |
|---|
| 1408 | Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True) |
|---|
| 1409 | Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True) |
|---|
| 1410 | if Data['setRings']: |
|---|
| 1411 | rings = np.concatenate((Data['rings']),axis=0) |
|---|
| 1412 | for xring,yring,dsp in rings: |
|---|
| 1413 | x,y = G2img.GetTthAzm(xring,yring,Data) |
|---|
| 1414 | Plot.plot(y,x,'r+') |
|---|
| 1415 | if Data['ellipses']: |
|---|
| 1416 | for ellipse in Data['ellipses']: |
|---|
| 1417 | ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color |
|---|
| 1418 | x,y = np.hsplit(ring,2) |
|---|
| 1419 | tth,azm = G2img.GetTthAzm(x,y,Data) |
|---|
| 1420 | Plot.plot(azm,tth,'b,') |
|---|
| 1421 | if not newPlot: |
|---|
| 1422 | Page.toolbar.push_current() |
|---|
| 1423 | Plot.set_xlim(xylim[0]) |
|---|
| 1424 | Plot.set_ylim(xylim[1]) |
|---|
| 1425 | xylim = [] |
|---|
| 1426 | Page.toolbar.push_current() |
|---|
| 1427 | Page.toolbar.draw() |
|---|
| 1428 | else: |
|---|
| 1429 | Page.canvas.draw() |
|---|
| 1430 | |
|---|
| 1431 | def PlotStructure(self,data): |
|---|
| 1432 | generalData = data['General'] |
|---|
| 1433 | cell = generalData['Cell'][1:7] |
|---|
| 1434 | Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse |
|---|
| 1435 | A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0) |
|---|
| 1436 | B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0) |
|---|
| 1437 | Mydir = generalData['Mydir'] |
|---|
| 1438 | atomData = data['Atoms'] |
|---|
| 1439 | drawingData = data['Drawing'] |
|---|
| 1440 | drawAtoms = drawingData['Atoms'] |
|---|
| 1441 | cx,ct,cs = drawingData['atomPtrs'] |
|---|
| 1442 | Wt = [255,255,255] |
|---|
| 1443 | Rd = [255,0,0] |
|---|
| 1444 | Gr = [0,255,0] |
|---|
| 1445 | Bl = [0,0,255] |
|---|
| 1446 | uBox = np.array([[0,0,0],[1,0,0],[1,1,0],[0,1,0],[0,0,1],[1,0,1],[1,1,1],[0,1,1]]) |
|---|
| 1447 | uEdges = np.array([ |
|---|
| 1448 | [uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]], |
|---|
| 1449 | [uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]], |
|---|
| 1450 | [uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]]) |
|---|
| 1451 | uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt] |
|---|
| 1452 | altDown = False |
|---|
| 1453 | shiftDown = False |
|---|
| 1454 | ctrlDown = False |
|---|
| 1455 | |
|---|
| 1456 | def OnKeyBox(event): |
|---|
| 1457 | import Image |
|---|
| 1458 | Draw() #make sure plot is fresh!! |
|---|
| 1459 | mode = cb.GetValue() |
|---|
| 1460 | Fname = Mydir+'\\'+generalData['Name']+'.'+mode |
|---|
| 1461 | size = Page.canvas.GetSize() |
|---|
| 1462 | glPixelStorei(GL_UNPACK_ALIGNMENT, 1) |
|---|
| 1463 | if mode in ['jpeg',]: |
|---|
| 1464 | Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE) |
|---|
| 1465 | im = Image.new("RGBA", (size[0],size[1])) |
|---|
| 1466 | else: |
|---|
| 1467 | Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE) |
|---|
| 1468 | im = Image.new("RGB", (size[0],size[1])) |
|---|
| 1469 | im.fromstring(Pix) |
|---|
| 1470 | im.save(Fname,mode) |
|---|
| 1471 | cb.SetValue(' Save as:') |
|---|
| 1472 | self.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1) |
|---|
| 1473 | |
|---|
| 1474 | def GetTruePosition(xy): |
|---|
| 1475 | View = glGetIntegerv(GL_VIEWPORT) |
|---|
| 1476 | Proj = glGetDoublev(GL_PROJECTION_MATRIX) |
|---|
| 1477 | Model = glGetDoublev(GL_MODELVIEW_MATRIX) |
|---|
| 1478 | Zmax = 1. |
|---|
| 1479 | for i,atom in enumerate(drawAtoms): |
|---|
| 1480 | x,y,z = atom[cx:cx+3] |
|---|
| 1481 | X,Y,Z = gluProject(x,y,z,Model,Proj,View) |
|---|
| 1482 | XY = [int(X),int(View[3]-Y)] |
|---|
| 1483 | if np.allclose(xy,XY,atol=10) and Z < Zmax: |
|---|
| 1484 | Zmax = Z |
|---|
| 1485 | SetSelectedAtoms(i) |
|---|
| 1486 | |
|---|
| 1487 | def OnMouseDown(event): |
|---|
| 1488 | xy = event.GetPosition() |
|---|
| 1489 | if event.ShiftDown(): |
|---|
| 1490 | GetTruePosition(xy) |
|---|
| 1491 | else: |
|---|
| 1492 | drawingData['Rotation'][3] = xy |
|---|
| 1493 | Draw() |
|---|
| 1494 | |
|---|
| 1495 | def OnMouseMove(event): |
|---|
| 1496 | newxy = event.GetPosition() |
|---|
| 1497 | if event.ControlDown() and drawingData['showABC']: |
|---|
| 1498 | if event.LeftIsDown(): |
|---|
| 1499 | ctrlDown = True |
|---|
| 1500 | SetTestRot(newxy) |
|---|
| 1501 | elif event.RightIsDown(): |
|---|
| 1502 | SetTestPos(newxy) |
|---|
| 1503 | elif event.MiddleIsDown(): |
|---|
| 1504 | SetTestRotZ(newxy) |
|---|
| 1505 | |
|---|
| 1506 | |
|---|
| 1507 | if event.Dragging() and not event.ControlDown(): |
|---|
| 1508 | if event.LeftIsDown(): |
|---|
| 1509 | SetRotation(newxy) |
|---|
| 1510 | elif event.RightIsDown(): |
|---|
| 1511 | SetTranslation(newxy) |
|---|
| 1512 | elif event.MiddleIsDown(): |
|---|
| 1513 | SetRotationZ(newxy) |
|---|
| 1514 | Draw() |
|---|
| 1515 | |
|---|
| 1516 | def OnMouseWheel(event): |
|---|
| 1517 | drawingData['cameraPos'] += event.GetWheelRotation()/24 |
|---|
| 1518 | drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos'])) |
|---|
| 1519 | page = self.dataDisplay.GetSelection() |
|---|
| 1520 | if page: |
|---|
| 1521 | if self.dataDisplay.GetPageText(page) == 'Draw Options': |
|---|
| 1522 | panel = self.dataDisplay.GetPage(page).GetChildren()[0].GetChildren() |
|---|
| 1523 | names = [child.GetName() for child in panel] |
|---|
| 1524 | panel[names.index('cameraPos')].SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos'])) |
|---|
| 1525 | panel[names.index('cameraSlider')].SetValue(drawingData['cameraPos']) |
|---|
| 1526 | Draw() |
|---|
| 1527 | |
|---|
| 1528 | def SetViewPointText(VP): |
|---|
| 1529 | page = self.dataDisplay.GetSelection() |
|---|
| 1530 | if page: |
|---|
| 1531 | if self.dataDisplay.GetPageText(page) == 'Draw Options': |
|---|
| 1532 | panel = self.dataDisplay.GetPage(page).GetChildren()[0].GetChildren() |
|---|
| 1533 | names = [child.GetName() for child in panel] |
|---|
| 1534 | panel[names.index('viewPoint')].SetValue('%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2])) |
|---|
| 1535 | |
|---|
| 1536 | def ClearSelectedAtoms(): |
|---|
| 1537 | page = self.dataDisplay.GetSelection() |
|---|
| 1538 | if page: |
|---|
| 1539 | if self.dataDisplay.GetPageText(page) == 'Draw Atoms': |
|---|
| 1540 | self.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms |
|---|
| 1541 | elif self.dataDisplay.GetPageText(page) == 'Atoms': |
|---|
| 1542 | self.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms |
|---|
| 1543 | |
|---|
| 1544 | def SetSelectedAtoms(ind): |
|---|
| 1545 | page = self.dataDisplay.GetSelection() |
|---|
| 1546 | if page: |
|---|
| 1547 | if self.dataDisplay.GetPageText(page) == 'Draw Atoms': |
|---|
| 1548 | self.dataDisplay.GetPage(page).SelectRow(ind) #this is the Atoms grid in Draw Atoms |
|---|
| 1549 | elif self.dataDisplay.GetPageText(page) == 'Atoms': |
|---|
| 1550 | Id = drawAtoms[ind][-2] |
|---|
| 1551 | for i,atom in enumerate(atomData): |
|---|
| 1552 | if atom[-1] == Id: |
|---|
| 1553 | self.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms |
|---|
| 1554 | |
|---|
| 1555 | def GetSelectedAtoms(): |
|---|
| 1556 | page = self.dataDisplay.GetSelection() |
|---|
| 1557 | Ind = [] |
|---|
| 1558 | if page: |
|---|
| 1559 | if self.dataDisplay.GetPageText(page) == 'Draw Atoms': |
|---|
| 1560 | Ind = self.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms |
|---|
| 1561 | elif self.dataDisplay.GetPageText(page) == 'Atoms': |
|---|
| 1562 | Ind = self.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms |
|---|
| 1563 | return Ind |
|---|
| 1564 | |
|---|
| 1565 | def OnKey(event): #on key UP!! |
|---|
| 1566 | keyCode = event.GetKeyCode() |
|---|
| 1567 | if keyCode > 255: |
|---|
| 1568 | keyCode = 0 |
|---|
| 1569 | key,xyz = chr(keyCode),event.GetPosition() |
|---|
| 1570 | indx = drawingData['selectedAtoms'] |
|---|
| 1571 | if key in ['c','C']: |
|---|
| 1572 | drawingData['viewPoint'] = [[.5,.5,.5],[0,0]] |
|---|
| 1573 | drawingData['testPos'] = [[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]] |
|---|
| 1574 | drawingData['Rotation'] = [0.0,0.0,0.0,[]] |
|---|
| 1575 | SetViewPointText(drawingData['viewPoint'][0]) |
|---|
| 1576 | elif key in ['n','N']: |
|---|
| 1577 | drawAtoms = drawingData['Atoms'] |
|---|
| 1578 | pI = drawingData['viewPoint'][1] |
|---|
| 1579 | if indx: |
|---|
| 1580 | pI[0] = indx[pI[1]] |
|---|
| 1581 | Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3] |
|---|
| 1582 | pI[1] += 1 |
|---|
| 1583 | if pI[1] >= len(indx): |
|---|
| 1584 | pI[1] = 0 |
|---|
| 1585 | else: |
|---|
| 1586 | Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3] |
|---|
| 1587 | pI[0] += 1 |
|---|
| 1588 | if pI[0] >= len(drawAtoms): |
|---|
| 1589 | pI[0] = 0 |
|---|
| 1590 | drawingData['viewPoint'] = [[Tx,Ty,Tz],pI] |
|---|
| 1591 | SetViewPointText(drawingData['viewPoint'][0]) |
|---|
| 1592 | |
|---|
| 1593 | elif key in ['p','P']: |
|---|
| 1594 | drawAtoms = drawingData['Atoms'] |
|---|
| 1595 | pI = drawingData['viewPoint'][1] |
|---|
| 1596 | if indx: |
|---|
| 1597 | pI[0] = indx[pI[1]] |
|---|
| 1598 | Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3] |
|---|
| 1599 | pI[1] -= 1 |
|---|
| 1600 | if pI[1] < 0: |
|---|
| 1601 | pI[1] = len(indx)-1 |
|---|
| 1602 | else: |
|---|
| 1603 | Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3] |
|---|
| 1604 | pI[0] -= 1 |
|---|
| 1605 | if pI[0] < 0: |
|---|
| 1606 | pI[0] = len(drawAtoms)-1 |
|---|
| 1607 | drawingData['viewPoint'] = [[Tx,Ty,Tz],pI] |
|---|
| 1608 | SetViewPointText(drawingData['viewPoint'][0]) |
|---|
| 1609 | Draw() |
|---|
| 1610 | |
|---|
| 1611 | def SetBackground(): |
|---|
| 1612 | R,G,B,A = Page.camera['backColor'] |
|---|
| 1613 | glClearColor(R,G,B,A) |
|---|
| 1614 | glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT) |
|---|
| 1615 | |
|---|
| 1616 | def SetLights(): |
|---|
| 1617 | glEnable(GL_DEPTH_TEST) |
|---|
| 1618 | glShadeModel(GL_SMOOTH) |
|---|
| 1619 | glEnable(GL_LIGHTING) |
|---|
| 1620 | glEnable(GL_LIGHT0) |
|---|
| 1621 | glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0) |
|---|
| 1622 | glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8]) |
|---|
| 1623 | glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1]) |
|---|
| 1624 | |
|---|
| 1625 | def SetTranslation(newxy): |
|---|
| 1626 | Tx,Ty,Tz = drawingData['viewPoint'][0] |
|---|
| 1627 | anglex,angley,anglez,oldxy = drawingData['Rotation'] |
|---|
| 1628 | Rx = G2lat.rotdMat(anglex,0) |
|---|
| 1629 | Ry = G2lat.rotdMat(angley,1) |
|---|
| 1630 | Rz = G2lat.rotdMat(anglez,2) |
|---|
| 1631 | dxy = list(newxy-oldxy)+[0,] |
|---|
| 1632 | dxy = np.inner(Bmat,np.inner(Rz,np.inner(Ry,np.inner(Rx,dxy)))) |
|---|
| 1633 | Tx -= dxy[0]*0.01 |
|---|
| 1634 | Ty += dxy[1]*0.01 |
|---|
| 1635 | Tz -= dxy[2]*0.01 |
|---|
| 1636 | drawingData['Rotation'][3] = newxy |
|---|
| 1637 | drawingData['viewPoint'][0] = Tx,Ty,Tz |
|---|
| 1638 | SetViewPointText([Tx,Ty,Tz]) |
|---|
| 1639 | |
|---|
| 1640 | def SetTestPos(newxy): |
|---|
| 1641 | Tx,Ty,Tz = drawingData['testPos'][0] |
|---|
| 1642 | anglex,angley,anglez,oldxy = drawingData['Rotation'] |
|---|
| 1643 | Rx = G2lat.rotdMat(anglex,0) |
|---|
| 1644 | Ry = G2lat.rotdMat(angley,1) |
|---|
| 1645 | Rz = G2lat.rotdMat(anglez,2) |
|---|
| 1646 | dxy = list(newxy-oldxy)+[0,] |
|---|
| 1647 | dxy = np.inner(Rz,np.inner(Ry,np.inner(Rx,dxy))) |
|---|
| 1648 | Tx += dxy[0]*0.001 |
|---|
| 1649 | Ty -= dxy[1]*0.001 |
|---|
| 1650 | Tz += dxy[2]*0.001 |
|---|
| 1651 | drawingData['Rotation'][3] = newxy |
|---|
| 1652 | drawingData['testPos'][0] = Tx,Ty,Tz |
|---|
| 1653 | |
|---|
| 1654 | def SetTestRot(newxy): |
|---|
| 1655 | Txyz = np.array(drawingData['testPos'][0]) |
|---|
| 1656 | oldxy = drawingData['testPos'][2] |
|---|
| 1657 | Ax,Ay,Az = drawingData['testPos'][1] |
|---|
| 1658 | Vxyz = np.array(drawingData['viewPoint'][0]) |
|---|
| 1659 | Dxyz = np.inner(Amat,Txyz-Vxyz) |
|---|
| 1660 | dxy = list(newxy-oldxy)+[0,] |
|---|
| 1661 | Ax += dxy[1]*0.01 |
|---|
| 1662 | Ay += dxy[0]*0.01 |
|---|
| 1663 | Rx = G2lat.rotdMat(Ax,0) |
|---|
| 1664 | Ry = G2lat.rotdMat(Ay,1) |
|---|
| 1665 | Dxyz = np.inner(Ry,np.inner(Rx,Dxyz)) |
|---|
| 1666 | Dxyz = np.inner(Bmat,Dxyz)+Vxyz |
|---|
| 1667 | drawingData['testPos'][1] = [Ax,Ay,Az] |
|---|
| 1668 | drawingData['testPos'][2] = newxy |
|---|
| 1669 | drawingData['testPos'][0] = Dxyz |
|---|
| 1670 | |
|---|
| 1671 | def SetTestRotZ(newxy): |
|---|
| 1672 | Txyz = np.array(drawingData['testPos'][0]) |
|---|
| 1673 | oldxy = drawingData['testPos'][2] |
|---|
| 1674 | Ax,Ay,Az = drawingData['testPos'][1] |
|---|
| 1675 | Vxyz = np.array(drawingData['viewPoint'][0]) |
|---|
| 1676 | Dxyz = np.inner(Amat,Txyz-Vxyz) |
|---|
| 1677 | dxy = list(newxy-oldxy)+[0,] |
|---|
| 1678 | Az += (dxy[0]+dxy[1])*.01 |
|---|
| 1679 | Rz = G2lat.rotdMat(Az,2) |
|---|
| 1680 | Dxyz = np.inner(Rz,Dxyz) |
|---|
| 1681 | Dxyz = np.inner(Bmat,Dxyz)+Vxyz |
|---|
| 1682 | drawingData['testPos'][1] = [Ax,Ay,Az] |
|---|
| 1683 | drawingData['testPos'][2] = newxy |
|---|
| 1684 | drawingData['testPos'][0] = Dxyz |
|---|
| 1685 | |
|---|
| 1686 | def SetRotation(newxy): |
|---|
| 1687 | anglex,angley,anglez,oldxy = drawingData['Rotation'] |
|---|
| 1688 | dxy = newxy-oldxy |
|---|
| 1689 | anglex += dxy[1]*.25 |
|---|
| 1690 | angley += dxy[0]*.25 |
|---|
| 1691 | oldxy = newxy |
|---|
| 1692 | drawingData['Rotation'] = [anglex,angley,anglez,oldxy] |
|---|
| 1693 | |
|---|
| 1694 | def SetRotationZ(newxy): |
|---|
| 1695 | anglex,angley,anglez,oldxy = drawingData['Rotation'] |
|---|
| 1696 | dxy = newxy-oldxy |
|---|
| 1697 | anglez += (dxy[0]+dxy[1])*.25 |
|---|
| 1698 | oldxy = newxy |
|---|
| 1699 | drawingData['Rotation'] = [anglex,angley,anglez,oldxy] |
|---|
| 1700 | |
|---|
| 1701 | def RenderBox(): |
|---|
| 1702 | glEnable(GL_COLOR_MATERIAL) |
|---|
| 1703 | glLineWidth(2) |
|---|
| 1704 | glEnable(GL_BLEND) |
|---|
| 1705 | glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA) |
|---|
| 1706 | glEnable(GL_LINE_SMOOTH) |
|---|
| 1707 | glBegin(GL_LINES) |
|---|
| 1708 | for line,color in zip(uEdges,uColors): |
|---|
| 1709 | glColor3ubv(color) |
|---|
| 1710 | glVertex3fv(line[0]) |
|---|
| 1711 | glVertex3fv(line[1]) |
|---|
| 1712 | glEnd() |
|---|
| 1713 | glColor4ubv([0,0,0,0]) |
|---|
| 1714 | glDisable(GL_LINE_SMOOTH) |
|---|
| 1715 | glDisable(GL_BLEND) |
|---|
| 1716 | glDisable(GL_COLOR_MATERIAL) |
|---|
| 1717 | |
|---|
| 1718 | def RenderUnitVectors(x,y,z): |
|---|
| 1719 | xyz = np.array([x,y,z]) |
|---|
| 1720 | glEnable(GL_COLOR_MATERIAL) |
|---|
| 1721 | glLineWidth(1) |
|---|
| 1722 | glPushMatrix() |
|---|
| 1723 | glTranslate(x,y,z) |
|---|
| 1724 | glScalef(1/cell[0],1/cell[1],1/cell[2]) |
|---|
| 1725 | glBegin(GL_LINES) |
|---|
| 1726 | for line,color in zip(uEdges,uColors)[:3]: |
|---|
| 1727 | glColor3ubv(color) |
|---|
| 1728 | glVertex3fv(line[0]) |
|---|
| 1729 | glVertex3fv(line[1]) |
|---|
| 1730 | glEnd() |
|---|
| 1731 | glPopMatrix() |
|---|
| 1732 | glColor4ubv([0,0,0,0]) |
|---|
| 1733 | glDisable(GL_COLOR_MATERIAL) |
|---|
| 1734 | |
|---|
| 1735 | def RenderSphere(x,y,z,radius,color): |
|---|
| 1736 | glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color) |
|---|
| 1737 | glPushMatrix() |
|---|
| 1738 | glTranslate(x,y,z) |
|---|
| 1739 | glMultMatrixf(B4mat.T) |
|---|
| 1740 | q = gluNewQuadric() |
|---|
| 1741 | gluSphere(q,radius,20,10) |
|---|
| 1742 | glPopMatrix() |
|---|
| 1743 | |
|---|
| 1744 | def RenderEllipsoid(x,y,z,ellipseProb,E,R4,color): |
|---|
| 1745 | s1,s2,s3 = E |
|---|
| 1746 | glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color) |
|---|
| 1747 | glPushMatrix() |
|---|
| 1748 | glTranslate(x,y,z) |
|---|
| 1749 | glMultMatrixf(B4mat.T) |
|---|
| 1750 | glMultMatrixf(R4.T) |
|---|
| 1751 | glEnable(GL_NORMALIZE) |
|---|
| 1752 | glScale(s1,s2,s3) |
|---|
| 1753 | q = gluNewQuadric() |
|---|
| 1754 | gluSphere(q,ellipseProb,20,10) |
|---|
| 1755 | glDisable(GL_NORMALIZE) |
|---|
| 1756 | glPopMatrix() |
|---|
| 1757 | |
|---|
| 1758 | def RenderBonds(x,y,z,Bonds,radius,color,slice=20): |
|---|
| 1759 | glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color) |
|---|
| 1760 | glPushMatrix() |
|---|
| 1761 | glTranslate(x,y,z) |
|---|
| 1762 | glMultMatrixf(B4mat.T) |
|---|
| 1763 | for bond in Bonds: |
|---|
| 1764 | glPushMatrix() |
|---|
| 1765 | Dx = np.inner(Amat,bond) |
|---|
| 1766 | Z = np.sqrt(np.sum(Dx**2)) |
|---|
| 1767 | azm = atan2d(-Dx[1],-Dx[0]) |
|---|
| 1768 | phi = acosd(Dx[2]/Z) |
|---|
| 1769 | glRotate(-azm,0,0,1) |
|---|
| 1770 | glRotate(phi,1,0,0) |
|---|
| 1771 | q = gluNewQuadric() |
|---|
| 1772 | gluCylinder(q,radius,radius,Z,slice,2) |
|---|
| 1773 | glPopMatrix() |
|---|
| 1774 | glPopMatrix() |
|---|
| 1775 | |
|---|
| 1776 | def RenderLines(x,y,z,Bonds,color): |
|---|
| 1777 | xyz = np.array([x,y,z]) |
|---|
| 1778 | glEnable(GL_COLOR_MATERIAL) |
|---|
| 1779 | glLineWidth(1) |
|---|
| 1780 | glColor3fv(color) |
|---|
| 1781 | glPushMatrix() |
|---|
| 1782 | glBegin(GL_LINES) |
|---|
| 1783 | for bond in Bonds: |
|---|
| 1784 | glVertex3fv(xyz) |
|---|
| 1785 | glVertex3fv(xyz+bond) |
|---|
| 1786 | glEnd() |
|---|
| 1787 | glColor4ubv([0,0,0,0]) |
|---|
| 1788 | glPopMatrix() |
|---|
| 1789 | glDisable(GL_COLOR_MATERIAL) |
|---|
| 1790 | |
|---|
| 1791 | def RenderPolyhedra(x,y,z,Faces,color): |
|---|
| 1792 | glPushMatrix() |
|---|
| 1793 | glTranslate(x,y,z) |
|---|
| 1794 | glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color) |
|---|
| 1795 | glShadeModel(GL_SMOOTH) |
|---|
| 1796 | glMultMatrixf(B4mat.T) |
|---|
| 1797 | for face,norm in Faces: |
|---|
| 1798 | glPolygonMode(GL_FRONT_AND_BACK,GL_FILL) |
|---|
| 1799 | glFrontFace(GL_CW) |
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| 1800 | glNormal3fv(norm) |
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| 1801 | glBegin(GL_TRIANGLES) |
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| 1802 | for vert in face: |
|---|
| 1803 | glVertex3fv(vert) |
|---|
| 1804 | glEnd() |
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| 1805 | glPopMatrix() |
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| 1806 | |
|---|
| 1807 | def RenderBackbone(Backbone,BackboneColor,radius): |
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| 1808 | glPushMatrix() |
|---|
| 1809 | glMultMatrixf(B4mat.T) |
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| 1810 | glEnable(GL_COLOR_MATERIAL) |
|---|
| 1811 | glShadeModel(GL_SMOOTH) |
|---|
| 1812 | gleSetJoinStyle(TUBE_NORM_EDGE | TUBE_JN_ANGLE | TUBE_JN_CAP) |
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| 1813 | glePolyCylinder(Backbone,BackboneColor,radius) |
|---|
| 1814 | glPopMatrix() |
|---|
| 1815 | glDisable(GL_COLOR_MATERIAL) |
|---|
| 1816 | |
|---|
| 1817 | def RenderLabel(x,y,z,label,r): |
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| 1818 | glPushMatrix() |
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| 1819 | glTranslate(x,y,z) |
|---|
| 1820 | glMultMatrixf(B4mat.T) |
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| 1821 | glDisable(GL_LIGHTING) |
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| 1822 | glColor3f(0,1.,0) |
|---|
| 1823 | glRasterPos3f(r,r,r) |
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| 1824 | for c in list(label): |
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| 1825 | glutBitmapCharacter(GLUT_BITMAP_8_BY_13,ord(c)) |
|---|
| 1826 | glEnable(GL_LIGHTING) |
|---|
| 1827 | glPopMatrix() |
|---|
| 1828 | |
|---|
| 1829 | def Draw(): |
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| 1830 | import numpy.linalg as nl |
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| 1831 | Ind = GetSelectedAtoms() |
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| 1832 | VS = np.array(Page.canvas.GetSize()) |
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| 1833 | aspect = float(VS[0])/float(VS[1]) |
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| 1834 | cPos = drawingData['cameraPos'] |
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| 1835 | Zclip = drawingData['Zclip']*cPos/200. |
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| 1836 | anglex,angley,anglez = drawingData['Rotation'][:3] |
|---|
| 1837 | Tx,Ty,Tz = drawingData['viewPoint'][0] |
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| 1838 | cx,ct,cs = drawingData['atomPtrs'] |
|---|
| 1839 | bondR = drawingData['bondRadius'] |
|---|
| 1840 | G,g = G2lat.cell2Gmat(cell) |
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| 1841 | GS = G |
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| 1842 | GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1]) |
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| 1843 | GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2]) |
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| 1844 | GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2]) |
|---|
| 1845 | ellipseProb = G2lat.criticalEllipse(drawingData['ellipseProb']/100.) |
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| 1846 | |
|---|
| 1847 | SetBackground() |
|---|
| 1848 | glInitNames() |
|---|
| 1849 | glPushName(0) |
|---|
| 1850 | |
|---|
| 1851 | glMatrixMode(GL_PROJECTION) |
|---|
| 1852 | glLoadIdentity() |
|---|
| 1853 | glViewport(0,0,VS[0],VS[1]) |
|---|
| 1854 | gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip) |
|---|
| 1855 | gluLookAt(0,0,cPos,0,0,0,0,1,0) |
|---|
| 1856 | SetLights() |
|---|
| 1857 | |
|---|
| 1858 | glMatrixMode(GL_MODELVIEW) |
|---|
| 1859 | glLoadIdentity() |
|---|
| 1860 | glRotate(anglez,0,0,1) |
|---|
| 1861 | glRotate(anglex,cosd(anglez),-sind(anglez),0) |
|---|
| 1862 | glRotate(angley,sind(anglez),cosd(anglez),0) |
|---|
| 1863 | glMultMatrixf(A4mat.T) |
|---|
| 1864 | glTranslate(-Tx,-Ty,-Tz) |
|---|
| 1865 | if drawingData['unitCellBox']: |
|---|
| 1866 | RenderBox() |
|---|
| 1867 | if drawingData['showABC']: |
|---|
| 1868 | # try: #temporary fix - not needed further? |
|---|
| 1869 | # x,y,z = drawingData['testPos'][0] |
|---|
| 1870 | # except TypeError: |
|---|
| 1871 | # x,y,z = drawingData['testPos'] |
|---|
| 1872 | x,y,z = drawingData['testPos'][0] |
|---|
| 1873 | if altDown: |
|---|
| 1874 | self.G2plotNB.status.SetStatusText('moving test point %.4f,%.4f,%.4f'%(x,y,z),1) |
|---|
| 1875 | else: |
|---|
| 1876 | self.G2plotNB.status.SetStatusText('test point %.4f,%.4f,%.4f'%(x,y,z),1) |
|---|
| 1877 | RenderUnitVectors(x,y,z) |
|---|
| 1878 | Backbone = [] |
|---|
| 1879 | BackboneColor = [] |
|---|
| 1880 | time0 = time.time() |
|---|
| 1881 | for iat,atom in enumerate(drawingData['Atoms']): |
|---|
| 1882 | x,y,z = atom[cx:cx+3] |
|---|
| 1883 | Bonds = atom[-2] |
|---|
| 1884 | Faces = atom[-1] |
|---|
| 1885 | try: |
|---|
| 1886 | atNum = generalData['AtomTypes'].index(atom[ct]) |
|---|
| 1887 | except ValueError: |
|---|
| 1888 | atNum = -1 |
|---|
| 1889 | CL = atom[cs+2] |
|---|
| 1890 | color = np.array(CL)/255. |
|---|
| 1891 | if iat in Ind: |
|---|
| 1892 | color = np.array(Gr)/255. |
|---|
| 1893 | radius = 0.5 |
|---|
| 1894 | if atom[cs] != '': |
|---|
| 1895 | glLoadName(atom[-3]) |
|---|
| 1896 | if 'balls' in atom[cs]: |
|---|
| 1897 | vdwScale = drawingData['vdwScale'] |
|---|
| 1898 | ballScale = drawingData['ballScale'] |
|---|
| 1899 | if atNum < 0: |
|---|
| 1900 | radius = 0.2 |
|---|
| 1901 | elif 'H' == atom[ct]: |
|---|
| 1902 | if drawingData['showHydrogen']: |
|---|
| 1903 | if 'vdW' in atom[cs] and atNum >= 0: |
|---|
| 1904 | radius = vdwScale*generalData['vdWRadii'][atNum] |
|---|
| 1905 | else: |
|---|
| 1906 | radius = ballScale*drawingData['sizeH'] |
|---|
| 1907 | else: |
|---|
| 1908 | radius = 0.0 |
|---|
| 1909 | else: |
|---|
| 1910 | if 'vdW' in atom[cs]: |
|---|
| 1911 | radius = vdwScale*generalData['vdWRadii'][atNum] |
|---|
| 1912 | else: |
|---|
| 1913 | radius = ballScale*generalData['BondRadii'][atNum] |
|---|
| 1914 | RenderSphere(x,y,z,radius,color) |
|---|
| 1915 | if 'sticks' in atom[cs]: |
|---|
| 1916 | RenderBonds(x,y,z,Bonds,bondR,color) |
|---|
| 1917 | elif 'ellipsoids' in atom[cs]: |
|---|
| 1918 | RenderBonds(x,y,z,Bonds,bondR,color) |
|---|
| 1919 | if atom[cs+3] == 'A': |
|---|
| 1920 | Uij = atom[cs+5:cs+11] |
|---|
| 1921 | U = np.multiply(G2spc.Uij2U(Uij),GS) |
|---|
| 1922 | U = np.inner(Amat,np.inner(U,Amat).T) |
|---|
| 1923 | E,R = nl.eigh(U) |
|---|
| 1924 | R4 = np.concatenate((np.concatenate((R,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0) |
|---|
| 1925 | E = np.sqrt(E) |
|---|
| 1926 | if atom[ct] == 'H' and not drawingData['showHydrogen']: |
|---|
| 1927 | pass |
|---|
| 1928 | else: |
|---|
| 1929 | RenderEllipsoid(x,y,z,ellipseProb,E,R4,color) |
|---|
| 1930 | else: |
|---|
| 1931 | if atom[ct] == 'H' and not drawingData['showHydrogen']: |
|---|
| 1932 | pass |
|---|
| 1933 | else: |
|---|
| 1934 | radius = ellipseProb*math.sqrt(abs(atom[cs+4])) |
|---|
| 1935 | RenderSphere(x,y,z,radius,color) |
|---|
| 1936 | elif 'lines' in atom[cs]: |
|---|
| 1937 | radius = 0.1 |
|---|
| 1938 | RenderLines(x,y,z,Bonds,color) |
|---|
| 1939 | # RenderBonds(x,y,z,Bonds,0.05,color,6) |
|---|
| 1940 | elif atom[cs] == 'sticks': |
|---|
| 1941 | radius = 0.1 |
|---|
| 1942 | RenderBonds(x,y,z,Bonds,bondR,color) |
|---|
| 1943 | elif atom[cs] == 'polyhedra': |
|---|
| 1944 | RenderPolyhedra(x,y,z,Faces,color) |
|---|
| 1945 | elif atom[cs] == 'backbone': |
|---|
| 1946 | if atom[ct-1].split()[0] in ['C','N']: |
|---|
| 1947 | Backbone.append(list(np.inner(Amat,np.array([x,y,z])))) |
|---|
| 1948 | BackboneColor.append(list(color)) |
|---|
| 1949 | |
|---|
| 1950 | if atom[cs+1] == 'type': |
|---|
| 1951 | RenderLabel(x,y,z,atom[ct],radius) |
|---|
| 1952 | elif atom[cs+1] == 'name': |
|---|
| 1953 | RenderLabel(x,y,z,atom[ct-1],radius) |
|---|
| 1954 | elif atom[cs+1] == 'number': |
|---|
| 1955 | RenderLabel(x,y,z,str(iat+1),radius) |
|---|
| 1956 | elif atom[cs+1] == 'residue' and atom[ct-1] == 'CA': |
|---|
| 1957 | RenderLabel(x,y,z,atom[ct-4],radius) |
|---|
| 1958 | elif atom[cs+1] == '1-letter' and atom[ct-1] == 'CA': |
|---|
| 1959 | RenderLabel(x,y,z,atom[ct-3],radius) |
|---|
| 1960 | elif atom[cs+1] == 'chain' and atom[ct-1] == 'CA': |
|---|
| 1961 | RenderLabel(x,y,z,atom[ct-2],radius) |
|---|
| 1962 | if Backbone: |
|---|
| 1963 | RenderBackbone(Backbone,BackboneColor,bondR) |
|---|
| 1964 | # print time.time()-time0 |
|---|
| 1965 | Page.canvas.SwapBuffers() |
|---|
| 1966 | |
|---|
| 1967 | def OnSize(event): |
|---|
| 1968 | Draw() |
|---|
| 1969 | |
|---|
| 1970 | def OnFocus(event): |
|---|
| 1971 | Draw() |
|---|
| 1972 | |
|---|
| 1973 | try: |
|---|
| 1974 | plotNum = self.G2plotNB.plotList.index(generalData['Name']) |
|---|
| 1975 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1976 | except (ValueError,error): |
|---|
| 1977 | Plot = self.G2plotNB.addOgl(generalData['Name']) |
|---|
| 1978 | plotNum = self.G2plotNB.plotList.index(generalData['Name']) |
|---|
| 1979 | Page = self.G2plotNB.nb.GetPage(plotNum) |
|---|
| 1980 | Page.views = False |
|---|
| 1981 | view = False |
|---|
| 1982 | altDown = False |
|---|
| 1983 | Page.SetFocus() |
|---|
| 1984 | cb = wx.ComboBox(self.G2plotNB.status,style=wx.CB_DROPDOWN|wx.CB_READONLY, |
|---|
| 1985 | choices=(' save as:','jpeg','tiff','bmp')) |
|---|
| 1986 | cb.Bind(wx.EVT_COMBOBOX, OnKeyBox) |
|---|
| 1987 | cb.SetValue(' save as:') |
|---|
| 1988 | Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel) |
|---|
| 1989 | Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown) |
|---|
| 1990 | Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown) |
|---|
| 1991 | Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown) |
|---|
| 1992 | Page.canvas.Bind(wx.EVT_KEY_UP, OnKey) |
|---|
| 1993 | Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove) |
|---|
| 1994 | Page.canvas.Bind(wx.EVT_SIZE, OnSize) |
|---|
| 1995 | Page.canvas.Bind(wx.EVT_SET_FOCUS, OnFocus) |
|---|
| 1996 | Page.camera['position'] = drawingData['cameraPos'] |
|---|
| 1997 | Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0]) |
|---|
| 1998 | Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255. |
|---|
| 1999 | Page.canvas.SetCurrent() |
|---|
| 2000 | Draw() |
|---|
| 2001 | |
|---|
