| 1 | # -*- coding: utf-8 -*- |
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| 2 | #GSASIIconstrGUI - constraint GUI routines |
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| 3 | ########### SVN repository information ################### |
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| 4 | # $Date: 2015-05-01 23:38:23 +0000 (Fri, 01 May 2015) $ |
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| 5 | # $Author: toby $ |
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| 6 | # $Revision: 1831 $ |
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| 7 | # $URL: trunk/GSASIIconstrGUI.py $ |
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| 8 | # $Id: GSASIIconstrGUI.py 1831 2015-05-01 23:38:23Z toby $ |
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| 9 | ########### SVN repository information ################### |
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| 10 | ''' |
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| 11 | *GSASIIconstrGUI: Constraint GUI routines* |
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| 12 | ------------------------------------------ |
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| 13 | |
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| 14 | Used to define constraints and rigid bodies. |
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| 15 | |
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| 16 | ''' |
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| 17 | import sys |
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| 18 | import wx |
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| 19 | import wx.grid as wg |
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| 20 | import wx.lib.scrolledpanel as wxscroll |
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| 21 | import time |
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| 22 | import random as ran |
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| 23 | import numpy as np |
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| 24 | import numpy.ma as ma |
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| 25 | import os.path |
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| 26 | import GSASIIpath |
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| 27 | GSASIIpath.SetVersionNumber("$Revision: 1831 $") |
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| 28 | import GSASIIElem as G2elem |
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| 29 | import GSASIIElemGUI as G2elemGUI |
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| 30 | import GSASIIstrIO as G2stIO |
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| 31 | import GSASIImapvars as G2mv |
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| 32 | import GSASIIgrid as G2gd |
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| 33 | import GSASIIctrls as G2G |
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| 34 | import GSASIIplot as G2plt |
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| 35 | import GSASIIobj as G2obj |
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| 36 | VERY_LIGHT_GREY = wx.Colour(235,235,235) |
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| 37 | |
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| 38 | class MultiIntegerDialog(wx.Dialog): |
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| 39 | '''Input a series of integers based on prompts |
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| 40 | ''' |
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| 41 | def __init__(self,parent,title,prompts,values): |
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| 42 | wx.Dialog.__init__(self,parent,-1,title, |
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| 43 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
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| 44 | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
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| 45 | self.values = values |
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| 46 | self.prompts = prompts |
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| 47 | self.Draw() |
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| 48 | |
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| 49 | def Draw(self): |
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| 50 | |
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| 51 | def OnValItem(event): |
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| 52 | Obj = event.GetEventObject() |
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| 53 | ind = Indx[Obj.GetId()] |
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| 54 | try: |
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| 55 | val = int(Obj.GetValue()) |
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| 56 | if val <= 0: |
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| 57 | raise ValueError |
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| 58 | except ValueError: |
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| 59 | val = self.values[ind] |
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| 60 | self.values[ind] = val |
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| 61 | Obj.SetValue('%d'%(val)) |
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| 62 | |
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| 63 | self.panel.Destroy() |
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| 64 | self.panel = wx.Panel(self) |
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| 65 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 66 | Indx = {} |
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| 67 | for ival,[prompt,value] in enumerate(zip(self.prompts,self.values)): |
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| 68 | mainSizer.Add(wx.StaticText(self.panel,-1,prompt),0,wx.ALIGN_CENTER) |
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| 69 | valItem = wx.TextCtrl(self.panel,-1,value='%d'%(value),style=wx.TE_PROCESS_ENTER) |
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| 70 | mainSizer.Add(valItem,0,wx.ALIGN_CENTER) |
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| 71 | Indx[valItem.GetId()] = ival |
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| 72 | valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem) |
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| 73 | valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem) |
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| 74 | OkBtn = wx.Button(self.panel,-1,"Ok") |
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| 75 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
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| 76 | CancelBtn = wx.Button(self.panel,-1,'Cancel') |
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| 77 | CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
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| 78 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 79 | btnSizer.Add((20,20),1) |
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| 80 | btnSizer.Add(OkBtn) |
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| 81 | btnSizer.Add(CancelBtn) |
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| 82 | btnSizer.Add((20,20),1) |
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| 83 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
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| 84 | self.panel.SetSizer(mainSizer) |
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| 85 | self.panel.Fit() |
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| 86 | self.Fit() |
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| 87 | |
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| 88 | def GetValues(self): |
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| 89 | return self.values |
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| 90 | |
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| 91 | def OnOk(self,event): |
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| 92 | parent = self.GetParent() |
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| 93 | parent.Raise() |
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| 94 | self.EndModal(wx.ID_OK) |
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| 95 | |
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| 96 | def OnCancel(self,event): |
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| 97 | parent = self.GetParent() |
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| 98 | parent.Raise() |
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| 99 | self.EndModal(wx.ID_CANCEL) |
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| 100 | |
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| 101 | class ConstraintDialog(wx.Dialog): |
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| 102 | '''Window to edit Constraint values |
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| 103 | ''' |
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| 104 | def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False): |
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| 105 | wx.Dialog.__init__(self,parent,-1,'Edit '+title, |
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| 106 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
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| 107 | self.data = data[:] |
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| 108 | self.newvar = [varname,varyflag] |
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| 109 | panel = wx.Panel(self) |
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| 110 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 111 | topLabl = wx.StaticText(panel,-1,text) |
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| 112 | mainSizer.Add((10,10),1) |
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| 113 | mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
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| 114 | mainSizer.Add((10,10),1) |
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| 115 | dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2) |
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| 116 | self.OkBtn = wx.Button(panel,wx.ID_OK) |
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| 117 | for id in range(len(self.data)): |
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| 118 | lbl1 = lbl = str(self.data[id][1]) |
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| 119 | if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' ' |
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| 120 | name = wx.StaticText(panel,wx.ID_ANY,lbl1, |
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| 121 | style=wx.ALIGN_RIGHT) |
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| 122 | scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0, |
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| 123 | typeHint=float, |
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| 124 | OKcontrol=self.DisableOK) |
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| 125 | dataGridSizer.Add(name,0,wx.LEFT|wx.RIGHT|wx.ALIGN_CENTER_VERTICAL,5) |
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| 126 | dataGridSizer.Add(scale,0,wx.RIGHT,3) |
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| 127 | if ':' in lbl: |
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| 128 | dataGridSizer.Add( |
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| 129 | wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)), |
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| 130 | 0,wx.RIGHT|wx.ALIGN_CENTER_VERTICAL,3) |
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| 131 | else: |
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| 132 | dataGridSizer.Add((-1,-1)) |
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| 133 | if title == 'New Variable': |
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| 134 | name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)", |
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| 135 | style=wx.ALIGN_CENTER) |
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| 136 | scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0, |
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| 137 | typeHint=str,notBlank=False) |
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| 138 | dataGridSizer.Add(name,0,wx.LEFT|wx.RIGHT|wx.ALIGN_CENTER_VERTICAL,5) |
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| 139 | dataGridSizer.Add(scale,0,wx.RIGHT|wx.ALIGN_CENTER_VERTICAL,3) |
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| 140 | self.refine = wx.CheckBox(panel,label='Refine?') |
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| 141 | self.refine.SetValue(self.newvar[1]==True) |
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| 142 | self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox) |
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| 143 | dataGridSizer.Add(self.refine,0,wx.RIGHT|wx.ALIGN_CENTER_VERTICAL,3) |
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| 144 | |
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| 145 | mainSizer.Add(dataGridSizer,0,wx.EXPAND) |
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| 146 | self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
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| 147 | self.OkBtn.SetDefault() |
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| 148 | cancelBtn = wx.Button(panel,wx.ID_CANCEL) |
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| 149 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
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| 150 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 151 | btnSizer.Add((20,20),1) |
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| 152 | btnSizer.Add(self.OkBtn) |
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| 153 | btnSizer.Add((20,20),1) |
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| 154 | btnSizer.Add(cancelBtn) |
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| 155 | btnSizer.Add((20,20),1) |
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| 156 | |
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| 157 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
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| 158 | panel.SetSizer(mainSizer) |
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| 159 | panel.Fit() |
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| 160 | self.Fit() |
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| 161 | self.CenterOnParent() |
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| 162 | |
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| 163 | def DisableOK(self,setting): |
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| 164 | if setting: |
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| 165 | self.OkBtn.Enable() |
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| 166 | else: |
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| 167 | self.OkBtn.Disable() |
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| 168 | |
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| 169 | def OnCheckBox(self,event): |
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| 170 | self.newvar[1] = self.refine.GetValue() |
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| 171 | |
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| 172 | def OnOk(self,event): |
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| 173 | parent = self.GetParent() |
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| 174 | parent.Raise() |
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| 175 | self.EndModal(wx.ID_OK) |
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| 176 | |
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| 177 | def OnCancel(self,event): |
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| 178 | parent = self.GetParent() |
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| 179 | parent.Raise() |
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| 180 | self.EndModal(wx.ID_CANCEL) |
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| 181 | |
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| 182 | def GetData(self): |
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| 183 | return self.data |
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| 184 | |
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| 185 | ################################################################################ |
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| 186 | ##### Constraints |
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| 187 | ################################################################################ |
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| 188 | |
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| 189 | def UpdateConstraints(G2frame,data): |
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| 190 | '''Called when Constraints tree item is selected. |
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| 191 | Displays the constraints in the data window |
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| 192 | ''' |
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| 193 | if not data: |
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| 194 | data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it |
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| 195 | if 'Global' not in data: #patch |
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| 196 | data['Global'] = [] |
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| 197 | # DEBUG code ######################################## |
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| 198 | #import GSASIIconstrGUI |
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| 199 | #reload(GSASIIconstrGUI) |
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| 200 | #reload(G2obj) |
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| 201 | #reload(G2stIO) |
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| 202 | #import GSASIIstrMain |
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| 203 | #reload(GSASIIstrMain) |
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| 204 | #reload(G2mv) |
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| 205 | #reload(G2gd) |
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| 206 | ################################################### |
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| 207 | Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree() |
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| 208 | G2obj.IndexAllIds(Histograms,Phases) |
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| 209 | ################################################################################## |
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| 210 | # patch: convert old-style (str) variables in constraints to G2VarObj objects |
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| 211 | for key,value in data.items(): |
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| 212 | if key.startswith('_'): continue |
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| 213 | j = 0 |
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| 214 | for cons in value: |
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| 215 | #print cons # DEBUG |
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| 216 | for i in range(len(cons[:-3])): |
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| 217 | if type(cons[i][1]) is str: |
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| 218 | cons[i][1] = G2obj.G2VarObj(cons[i][1]) |
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| 219 | j += 1 |
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| 220 | if j: |
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| 221 | print str(key) + ': '+str(j)+' variable(s) as strings converted to objects' |
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| 222 | ################################################################################## |
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| 223 | rigidbodyDict = G2frame.PatternTree.GetItemPyData( |
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| 224 | G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies')) |
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| 225 | rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]}) |
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| 226 | rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False) |
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| 227 | globalList = rbDict.keys() |
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| 228 | globalList.sort() |
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| 229 | try: |
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| 230 | AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases) |
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| 231 | except KeyError: |
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| 232 | G2frame.ErrorDialog('Constraint Error','You must run least squares at least once before setting constraints\n'+ \ |
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| 233 | 'We suggest you refine scale factor first') |
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| 234 | return |
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| 235 | |
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| 236 | # create a list of the phase variables |
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| 237 | Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False) |
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| 238 | phaseList = [] |
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| 239 | for item in phaseDict: |
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| 240 | if item.split(':')[2] not in ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder']: |
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| 241 | phaseList.append(item) |
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| 242 | phaseList.sort() |
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| 243 | phaseAtNames = {} |
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| 244 | phaseAtTypes = {} |
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| 245 | TypeList = [] |
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| 246 | for item in phaseList: |
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| 247 | Split = item.split(':') |
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| 248 | if Split[2][:2] in ['AU','Af','dA']: |
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| 249 | Id = int(Split[0]) |
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| 250 | phaseAtNames[item] = AtomDict[Id][int(Split[3])][0] |
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| 251 | phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1] |
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| 252 | if phaseAtTypes[item] not in TypeList: |
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| 253 | TypeList.append(phaseAtTypes[item]) |
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| 254 | else: |
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| 255 | phaseAtNames[item] = '' |
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| 256 | phaseAtTypes[item] = '' |
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| 257 | |
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| 258 | # create a list of the hist*phase variables; include wildcards here |
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| 259 | hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False) |
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| 260 | hapList = [i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)] |
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| 261 | hapList.sort() |
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| 262 | wildList = [] # list of variables with "*" for histogram number |
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| 263 | for i in hapList: |
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| 264 | s = i.split(':') |
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| 265 | if s[1] == "": continue |
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| 266 | s[1] = '*' |
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| 267 | sj = ':'.join(s) |
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| 268 | if sj not in wildList: wildList.append(sj) |
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| 269 | #wildList.sort() # unneeded |
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| 270 | hapList += wildList |
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| 271 | histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False) |
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| 272 | histList = [] |
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| 273 | for item in histDict: |
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| 274 | if item.split(':')[2] not in ['Omega','Type','Chi','Phi', |
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| 275 | 'Azimuth','Gonio. radius', |
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| 276 | 'Lam1','Lam2','Back','Temperature','Pressure', |
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| 277 | 'FreePrm1','FreePrm2','FreePrm3', |
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| 278 | ]: |
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| 279 | histList.append(item) |
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| 280 | histList.sort() |
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| 281 | wildList = [] |
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| 282 | # for i in histList: # any reason to have this for hist constraints? |
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| 283 | # s = i.split(':') |
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| 284 | # if s[1] == "": continue |
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| 285 | # s[1] = '*' |
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| 286 | # sj = ':'.join(s) |
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| 287 | # if sj not in wildList: wildList.append(sj) |
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| 288 | # histList += wildList |
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| 289 | Indx = {} |
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| 290 | G2frame.Page = [0,'phs'] |
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| 291 | |
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| 292 | def FindEquivVarb(name,nameList): |
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| 293 | 'Creates a list of variables appropriate to constrain with name' |
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| 294 | outList = [] |
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| 295 | #phlist = [] |
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| 296 | items = name.split(':') |
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| 297 | namelist = [items[2],] |
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| 298 | if 'dA' in name: |
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| 299 | namelist = ['dAx','dAy','dAz'] |
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| 300 | elif 'AU' in name: |
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| 301 | namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23'] |
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| 302 | elif 'RB' in name: |
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| 303 | rbfx = 'RB'+items[2][2] |
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| 304 | if 'T' in name and 'Tr' not in name: |
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| 305 | namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23'] |
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| 306 | if 'L' in name: |
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| 307 | namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23'] |
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| 308 | if 'S' in name: |
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| 309 | namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB'] |
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| 310 | if 'U' in name: |
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| 311 | namelist = [rbfx+'U',] |
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| 312 | |
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| 313 | for item in nameList: |
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| 314 | keys = item.split(':') |
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| 315 | #if keys[0] not in phlist: |
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| 316 | # phlist.append(keys[0]) |
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| 317 | if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options |
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| 318 | keys[1] = '*' |
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| 319 | mitem = ':'.join(keys) |
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| 320 | if mitem == name: continue |
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| 321 | if mitem not in outList: outList.append(mitem) |
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| 322 | elif keys[2] in namelist and item != name: |
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| 323 | outList.append(item) |
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| 324 | return outList |
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| 325 | |
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| 326 | def SelectVarbs(page,FrstVarb,varList,legend,constType): |
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| 327 | '''Select variables used in constraints after one variable has |
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| 328 | been selected. This routine determines the appropriate variables to be |
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| 329 | used based on the one that has been selected and asks for more to be added. |
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| 330 | |
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| 331 | It then creates the constraint and adds it to the constraints list. |
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| 332 | |
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| 333 | Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but |
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| 334 | OnAddHold) |
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| 335 | |
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| 336 | :param list page: defines calling page -- type of variables to be used |
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| 337 | :parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable |
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| 338 | :param list varList: list of other appropriate variables to select from |
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| 339 | :param str legend: header for selection dialog |
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| 340 | :param str constType: type of constraint to be generated |
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| 341 | :returns: a constraint, as defined in |
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| 342 | :ref:`GSASIIobj <Constraint_definitions_table>` |
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| 343 | ''' |
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| 344 | choices = [[i]+list(G2obj.VarDescr(i)) for i in varList] |
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| 345 | meaning = G2obj.getDescr(FrstVarb.name) |
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| 346 | if not meaning: |
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| 347 | meaning = "(no definition found!)" |
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| 348 | l = str(FrstVarb).split(':') |
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| 349 | # make lists of phases & histograms to iterate over |
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| 350 | phaselist = [l[0]] |
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| 351 | if l[0]: |
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| 352 | phaselbl = ['phase #'+l[0]] |
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| 353 | if len(Phases) > 1: |
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| 354 | phaselist += ['all'] |
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| 355 | phaselbl += ['all phases'] |
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| 356 | else: |
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| 357 | phaselbl = [''] |
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| 358 | histlist = [l[1]] |
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| 359 | if l[1] == '*': |
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| 360 | pass |
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| 361 | elif l[1]: |
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| 362 | histlbl = ['histogram #'+l[1]] |
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| 363 | if len(Histograms) > 1: |
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| 364 | histlist += ['all'] |
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| 365 | histlbl += ['all histograms'] |
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| 366 | typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1] |
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| 367 | i = 0 |
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| 368 | for hist in Histograms: |
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| 369 | if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1 |
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| 370 | if i > 1: |
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| 371 | histlist += ['all='+typ] |
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| 372 | histlbl += ['all '+typ+' histograms'] |
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| 373 | else: |
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| 374 | histlbl = [''] |
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| 375 | # make a list of equivalent parameter names |
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| 376 | nameList = [FrstVarb.name] |
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| 377 | for var in varList: |
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| 378 | nam = var.split(":")[2] |
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| 379 | if nam not in nameList: nameList += [nam] |
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| 380 | # add "wild-card" names to the list of variables |
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| 381 | if l[1] == '*': |
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| 382 | pass |
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| 383 | elif page[1] == 'phs': |
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| 384 | if 'RB' in FrstVarb.name: |
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| 385 | pass |
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| 386 | elif FrstVarb.atom is None: |
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| 387 | for nam in nameList: |
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| 388 | for ph,plbl in zip(phaselist,phaselbl): |
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| 389 | if plbl: plbl = 'For ' + plbl |
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| 390 | var = ph+"::"+nam |
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| 391 | if var == str(FrstVarb) or var in varList: continue |
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| 392 | varList += [var] |
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| 393 | choices.append([var,plbl,meaning]) |
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| 394 | else: |
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| 395 | for nam in nameList: |
|---|
| 396 | for ph,plbl in zip(phaselist,phaselbl): |
|---|
| 397 | if plbl: plbl = ' in ' + plbl |
|---|
| 398 | for atype in ['']+TypeList: |
|---|
| 399 | if atype: |
|---|
| 400 | albl = "For "+atype+" atoms" |
|---|
| 401 | akey = "all="+atype |
|---|
| 402 | else: |
|---|
| 403 | albl = "For all atoms" |
|---|
| 404 | akey = "all" |
|---|
| 405 | var = ph+"::"+nam+":"+akey |
|---|
| 406 | if var == str(FrstVarb) or var in varList: continue |
|---|
| 407 | varList += [var] |
|---|
| 408 | choices.append([var,albl+plbl,meaning]) |
|---|
| 409 | elif page[1] == 'hap': |
|---|
| 410 | if FrstVarb.name == "Scale": |
|---|
| 411 | meaning = "Phase fraction" |
|---|
| 412 | for nam in nameList: |
|---|
| 413 | for ph,plbl in zip(phaselist,phaselbl): |
|---|
| 414 | if plbl: plbl = 'For ' + plbl |
|---|
| 415 | for hst,hlbl in zip(histlist,histlbl): |
|---|
| 416 | if hlbl: |
|---|
| 417 | if plbl: |
|---|
| 418 | hlbl = ' in ' + hlbl |
|---|
| 419 | else: |
|---|
| 420 | hlbl = 'For ' + hlbl |
|---|
| 421 | var = ph+":"+hst+":"+nam |
|---|
| 422 | if var == str(FrstVarb) or var in varList: continue |
|---|
| 423 | varList += [var] |
|---|
| 424 | choices.append([var,plbl+hlbl,meaning]) |
|---|
| 425 | elif page[1] == 'hst': |
|---|
| 426 | if FrstVarb.name == "Scale": |
|---|
| 427 | meaning = "Scale factor" |
|---|
| 428 | for nam in nameList: |
|---|
| 429 | for hst,hlbl in zip(histlist,histlbl): |
|---|
| 430 | if hlbl: |
|---|
| 431 | hlbl = 'For ' + hlbl |
|---|
| 432 | var = ":"+hst+":"+nam |
|---|
| 433 | if var == str(FrstVarb) or var in varList: continue |
|---|
| 434 | varList += [var] |
|---|
| 435 | choices.append([var,hlbl,meaning]) |
|---|
| 436 | elif page[1] == 'glb': |
|---|
| 437 | pass |
|---|
| 438 | else: |
|---|
| 439 | raise Exception, 'Unknown constraint page '+ page[1] |
|---|
| 440 | if len(choices): |
|---|
| 441 | l1 = l2 = 1 |
|---|
| 442 | for i1,i2,i3 in choices: |
|---|
| 443 | l1 = max(l1,len(i1)) |
|---|
| 444 | l2 = max(l2,len(i2)) |
|---|
| 445 | fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}" |
|---|
| 446 | atchoice = [fmt.format(*i) for i in choices] |
|---|
| 447 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 448 | G2frame.dataFrame,legend, |
|---|
| 449 | 'Constrain '+str(FrstVarb)+' with...',atchoice, |
|---|
| 450 | toggle=False,size=(625,400),monoFont=True) |
|---|
| 451 | dlg.CenterOnParent() |
|---|
| 452 | res = dlg.ShowModal() |
|---|
| 453 | Selections = dlg.GetSelections()[:] |
|---|
| 454 | dlg.Destroy() |
|---|
| 455 | if res != wx.ID_OK: return [] |
|---|
| 456 | if len(Selections) == 0: |
|---|
| 457 | dlg = wx.MessageDialog( |
|---|
| 458 | G2frame.dataFrame, |
|---|
| 459 | 'No variables were selected to include with '+str(FrstVarb), |
|---|
| 460 | 'No variables') |
|---|
| 461 | dlg.CenterOnParent() |
|---|
| 462 | dlg.ShowModal() |
|---|
| 463 | dlg.Destroy() |
|---|
| 464 | return [] |
|---|
| 465 | else: |
|---|
| 466 | dlg = wx.MessageDialog( |
|---|
| 467 | G2frame.dataFrame, |
|---|
| 468 | 'There are no appropriate variables to include with '+str(FrstVarb), |
|---|
| 469 | 'No variables') |
|---|
| 470 | dlg.CenterOnParent() |
|---|
| 471 | dlg.ShowModal() |
|---|
| 472 | dlg.Destroy() |
|---|
| 473 | return [] |
|---|
| 474 | # now process the variables provided by the user |
|---|
| 475 | varbs = [str(FrstVarb),] # list of selected variables |
|---|
| 476 | for sel in Selections: |
|---|
| 477 | var = varList[sel] |
|---|
| 478 | # phase(s) included |
|---|
| 479 | l = var.split(':') |
|---|
| 480 | if l[0] == "all": |
|---|
| 481 | phlist = [str(Phases[phase]['pId']) for phase in Phases] |
|---|
| 482 | else: |
|---|
| 483 | phlist = [l[0]] |
|---|
| 484 | # histogram(s) included |
|---|
| 485 | if l[1] == "all": |
|---|
| 486 | hstlist = [str(Histograms[hist]['hId']) for hist in Histograms] |
|---|
| 487 | elif '=' in l[1]: |
|---|
| 488 | htyp = l[1].split('=')[1] |
|---|
| 489 | hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if |
|---|
| 490 | Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp] |
|---|
| 491 | else: |
|---|
| 492 | hstlist = [l[1]] |
|---|
| 493 | if len(l) == 3: |
|---|
| 494 | for ph in phlist: |
|---|
| 495 | for hst in hstlist: |
|---|
| 496 | var = ph + ":" + hst + ":" + l[2] |
|---|
| 497 | if var in varbs: continue |
|---|
| 498 | varbs.append(var) |
|---|
| 499 | else: # constraints with atoms or rigid bodies |
|---|
| 500 | if len(l) == 5: # rigid body parameter |
|---|
| 501 | var = ':'.join(l) |
|---|
| 502 | if var in varbs: continue |
|---|
| 503 | varbs.append(var) |
|---|
| 504 | elif l[3] == "all": |
|---|
| 505 | for ph in phlist: |
|---|
| 506 | key = G2obj.LookupPhaseName(l[0])[0] |
|---|
| 507 | for hst in hstlist: # should be blank |
|---|
| 508 | for iatm,at in enumerate(Phases[key]['Atoms']): |
|---|
| 509 | var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm) |
|---|
| 510 | if var in varbs: continue |
|---|
| 511 | varbs.append(var) |
|---|
| 512 | elif '=' in l[3]: |
|---|
| 513 | for ph in phlist: |
|---|
| 514 | key = G2obj.LookupPhaseName(l[0])[0] |
|---|
| 515 | cx,ct,cs,cia = Phases[key]['General']['AtomPtrs'] |
|---|
| 516 | for hst in hstlist: # should be blank |
|---|
| 517 | atyp = l[3].split('=')[1] |
|---|
| 518 | for iatm,at in enumerate(Phases[key]['Atoms']): |
|---|
| 519 | if at[ct] != atyp: continue |
|---|
| 520 | var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm) |
|---|
| 521 | if var in varbs: continue |
|---|
| 522 | varbs.append(var) |
|---|
| 523 | else: |
|---|
| 524 | for ph in phlist: |
|---|
| 525 | key = G2obj.LookupPhaseName(l[0])[0] |
|---|
| 526 | for hst in hstlist: # should be blank |
|---|
| 527 | var = ph + ":" + hst + ":" + l[2] + ":" + l[3] |
|---|
| 528 | if var in varbs: continue |
|---|
| 529 | varbs.append(var) |
|---|
| 530 | if len(varbs) >= 1 or 'constraint' in constType: |
|---|
| 531 | constr = [[1.0,FrstVarb]] |
|---|
| 532 | for item in varbs[1:]: |
|---|
| 533 | constr += [[1.0,G2obj.G2VarObj(item)]] |
|---|
| 534 | if 'equivalence' in constType: |
|---|
| 535 | return [constr+[None,None,'e']] |
|---|
| 536 | elif 'function' in constType: |
|---|
| 537 | return [constr+[None,False,'f']] |
|---|
| 538 | elif 'constraint' in constType: |
|---|
| 539 | return [constr+[1.0,None,'c']] |
|---|
| 540 | else: |
|---|
| 541 | raise Exception,'Unknown constraint type: '+str(constType) |
|---|
| 542 | else: |
|---|
| 543 | dlg = wx.MessageDialog( |
|---|
| 544 | G2frame.dataFrame, |
|---|
| 545 | 'There are no selected variables to include with '+str(FrstVarb), |
|---|
| 546 | 'No variables') |
|---|
| 547 | dlg.CenterOnParent() |
|---|
| 548 | dlg.ShowModal() |
|---|
| 549 | dlg.Destroy() |
|---|
| 550 | return [] |
|---|
| 551 | |
|---|
| 552 | def CheckAddedConstraint(newcons): |
|---|
| 553 | '''Check a new constraint that has just been input. |
|---|
| 554 | If there is an error display a message and give the user a |
|---|
| 555 | choice to keep or discard the last entry (why keep? -- they |
|---|
| 556 | may want to delete something else or edit multipliers). |
|---|
| 557 | Since the varylist is not available, no warning messages |
|---|
| 558 | should be generated. |
|---|
| 559 | |
|---|
| 560 | :returns: True if constraint should be added |
|---|
| 561 | ''' |
|---|
| 562 | allcons = [] |
|---|
| 563 | for key in data: |
|---|
| 564 | if key.startswith('_'): continue |
|---|
| 565 | allcons += data[key] |
|---|
| 566 | allcons += newcons |
|---|
| 567 | if not len(allcons): return True |
|---|
| 568 | G2mv.InitVars() |
|---|
| 569 | constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons) |
|---|
| 570 | errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList) |
|---|
| 571 | if errmsg: |
|---|
| 572 | res = G2frame.ErrorDialog('Constraint Error', |
|---|
| 573 | 'Error with newly added constraint:\n'+errmsg+ |
|---|
| 574 | '\n\nDiscard newly added constraint?',parent=G2frame.dataFrame, |
|---|
| 575 | wtype=wx.YES_NO) |
|---|
| 576 | return res != wx.ID_YES |
|---|
| 577 | elif warnmsg: |
|---|
| 578 | print 'Unexpected contraint warning:\n',warnmsg |
|---|
| 579 | return True |
|---|
| 580 | |
|---|
| 581 | def CheckChangedConstraint(): |
|---|
| 582 | '''Check all constraints after an edit has been made. |
|---|
| 583 | If there is an error display a message and give the user a |
|---|
| 584 | choice to keep or discard the last edit. |
|---|
| 585 | Since the varylist is not available, no warning messages |
|---|
| 586 | should be generated. |
|---|
| 587 | |
|---|
| 588 | :returns: True if the edit should be retained |
|---|
| 589 | ''' |
|---|
| 590 | allcons = [] |
|---|
| 591 | for key in data: |
|---|
| 592 | if key.startswith('_'): continue |
|---|
| 593 | allcons += data[key] |
|---|
| 594 | if not len(allcons): return True |
|---|
| 595 | G2mv.InitVars() |
|---|
| 596 | constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons) |
|---|
| 597 | errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList) |
|---|
| 598 | if errmsg: |
|---|
| 599 | res = G2frame.ErrorDialog('Constraint Error', |
|---|
| 600 | 'Error after editing constraint:\n'+errmsg+ |
|---|
| 601 | '\n\nDiscard last constraint edit?',parent=G2frame.dataFrame, |
|---|
| 602 | wtype=wx.YES_NO) |
|---|
| 603 | return res != wx.ID_YES |
|---|
| 604 | elif warnmsg: |
|---|
| 605 | print 'Unexpected contraint warning:\n',warnmsg |
|---|
| 606 | return True |
|---|
| 607 | |
|---|
| 608 | def PageSelection(page): |
|---|
| 609 | 'Decode page reference' |
|---|
| 610 | if page[1] == "phs": |
|---|
| 611 | vartype = "phase" |
|---|
| 612 | varList = phaseList |
|---|
| 613 | constrDictEnt = 'Phase' |
|---|
| 614 | elif page[1] == "hap": |
|---|
| 615 | vartype = "Histogram*Phase" |
|---|
| 616 | varList = hapList |
|---|
| 617 | constrDictEnt = 'HAP' |
|---|
| 618 | elif page[1] == "hst": |
|---|
| 619 | vartype = "Histogram" |
|---|
| 620 | varList = histList |
|---|
| 621 | constrDictEnt = 'Hist' |
|---|
| 622 | elif page[1] == "glb": |
|---|
| 623 | vartype = "Global" |
|---|
| 624 | varList = globalList |
|---|
| 625 | constrDictEnt = 'Global' |
|---|
| 626 | else: |
|---|
| 627 | raise Exception,'Should not happen!' |
|---|
| 628 | return vartype,varList,constrDictEnt |
|---|
| 629 | |
|---|
| 630 | def OnAddHold(event): |
|---|
| 631 | '''Create a new Hold constraint |
|---|
| 632 | |
|---|
| 633 | Hold constraints allows the user to select one variable (the list of available |
|---|
| 634 | variables depends on which tab is currently active). |
|---|
| 635 | ''' |
|---|
| 636 | page = G2frame.Page |
|---|
| 637 | vartype,varList,constrDictEnt = PageSelection(page) |
|---|
| 638 | title1 = "Hold "+vartype+" variable" |
|---|
| 639 | if not varList: |
|---|
| 640 | G2frame.ErrorDialog('No variables','There are no variables of type '+vartype, |
|---|
| 641 | parent=G2frame.dataFrame) |
|---|
| 642 | return |
|---|
| 643 | l2 = l1 = 1 |
|---|
| 644 | for i in varList: |
|---|
| 645 | l1 = max(l1,len(i)) |
|---|
| 646 | loc,desc = G2obj.VarDescr(i) |
|---|
| 647 | l2 = max(l2,len(loc)) |
|---|
| 648 | fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}" |
|---|
| 649 | varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList] |
|---|
| 650 | #varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList] |
|---|
| 651 | legend = "Select variables to hold (Will not be varied, even if vary flag is set)" |
|---|
| 652 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 653 | G2frame.dataFrame, |
|---|
| 654 | legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True) |
|---|
| 655 | dlg.CenterOnParent() |
|---|
| 656 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 657 | for sel in dlg.GetSelections(): |
|---|
| 658 | Varb = varList[sel] |
|---|
| 659 | VarObj = G2obj.G2VarObj(Varb) |
|---|
| 660 | newcons = [[[0.0,VarObj],None,None,'h']] |
|---|
| 661 | if CheckAddedConstraint(newcons): |
|---|
| 662 | data[constrDictEnt] += newcons |
|---|
| 663 | dlg.Destroy() |
|---|
| 664 | OnPageChanged(None) |
|---|
| 665 | |
|---|
| 666 | def OnAddEquivalence(event): |
|---|
| 667 | '''add an Equivalence constraint''' |
|---|
| 668 | page = G2frame.Page |
|---|
| 669 | vartype,varList,constrDictEnt = PageSelection(page) |
|---|
| 670 | title1 = "Setup equivalent "+vartype+" variables" |
|---|
| 671 | title2 = "Select additional "+vartype+" variable(s) to be equivalent with " |
|---|
| 672 | if not varList: |
|---|
| 673 | G2frame.ErrorDialog('No variables','There are no variables of type '+vartype, |
|---|
| 674 | parent=G2frame.dataFrame) |
|---|
| 675 | return |
|---|
| 676 | legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)" |
|---|
| 677 | GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence') |
|---|
| 678 | |
|---|
| 679 | def OnAddFunction(event): |
|---|
| 680 | '''add a Function (new variable) constraint''' |
|---|
| 681 | page = G2frame.Page |
|---|
| 682 | vartype,varList,constrDictEnt = PageSelection(page) |
|---|
| 683 | title1 = "Setup new variable based on "+vartype+" variables" |
|---|
| 684 | title2 = "Include additional "+vartype+" variable(s) to be included with " |
|---|
| 685 | if not varList: |
|---|
| 686 | G2frame.ErrorDialog('No variables','There are no variables of type '+vartype, |
|---|
| 687 | parent=G2frame.dataFrame) |
|---|
| 688 | return |
|---|
| 689 | legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)" |
|---|
| 690 | GetAddVars(page,title1,title2,varList,constrDictEnt,'function') |
|---|
| 691 | |
|---|
| 692 | def OnAddConstraint(event): |
|---|
| 693 | '''add a constraint equation to the constraints list''' |
|---|
| 694 | page = G2frame.Page |
|---|
| 695 | vartype,varList,constrDictEnt = PageSelection(page) |
|---|
| 696 | title1 = "Setup constraint on "+vartype+" variables" |
|---|
| 697 | title2 = "Select additional "+vartype+" variable(s) to include in constraint with " |
|---|
| 698 | if not varList: |
|---|
| 699 | G2frame.ErrorDialog('No variables','There are no variables of type '+vartype, |
|---|
| 700 | parent=G2frame.dataFrame) |
|---|
| 701 | return |
|---|
| 702 | legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)" |
|---|
| 703 | GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint') |
|---|
| 704 | |
|---|
| 705 | def GetAddVars(page,title1,title2,varList,constrDictEnt,constType): |
|---|
| 706 | '''Get the variables to be added for OnAddEquivalence, OnAddFunction, |
|---|
| 707 | and OnAddConstraint. Then create and check the constraint. |
|---|
| 708 | ''' |
|---|
| 709 | #varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList] |
|---|
| 710 | l2 = l1 = 1 |
|---|
| 711 | for i in varList: |
|---|
| 712 | l1 = max(l1,len(i)) |
|---|
| 713 | loc,desc = G2obj.VarDescr(i) |
|---|
| 714 | l2 = max(l2,len(loc)) |
|---|
| 715 | fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}" |
|---|
| 716 | varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList] |
|---|
| 717 | dlg = G2G.G2SingleChoiceDialog(G2frame.dataFrame,'Select 1st variable:', |
|---|
| 718 | title1,varListlbl, |
|---|
| 719 | monoFont=True,size=(625,400)) |
|---|
| 720 | dlg.CenterOnParent() |
|---|
| 721 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 722 | sel = dlg.GetSelection() |
|---|
| 723 | FrstVarb = varList[sel] |
|---|
| 724 | VarObj = G2obj.G2VarObj(FrstVarb) |
|---|
| 725 | moreVarb = FindEquivVarb(FrstVarb,varList) |
|---|
| 726 | newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType) |
|---|
| 727 | if len(newcons) > 0: |
|---|
| 728 | if CheckAddedConstraint(newcons): |
|---|
| 729 | data[constrDictEnt] += newcons |
|---|
| 730 | dlg.Destroy() |
|---|
| 731 | OnPageChanged(None) |
|---|
| 732 | |
|---|
| 733 | def MakeConstraintsSizer(name,pageDisplay): |
|---|
| 734 | '''Creates a sizer displaying all of the constraints entered of |
|---|
| 735 | the specified type. |
|---|
| 736 | |
|---|
| 737 | :param str name: the type of constraints to be displayed ('HAP', |
|---|
| 738 | 'Hist', 'Phase', or 'Global') |
|---|
| 739 | :param wx.Panel pageDisplay: parent panel for sizer |
|---|
| 740 | :returns: wx.Sizer created by method |
|---|
| 741 | ''' |
|---|
| 742 | constSizer = wx.FlexGridSizer(0,6,0,0) |
|---|
| 743 | maxlen = 70 # characters before wrapping a constraint |
|---|
| 744 | for Id,item in enumerate(data[name]): |
|---|
| 745 | refineflag = False |
|---|
| 746 | helptext = "" |
|---|
| 747 | eqString = ['',] |
|---|
| 748 | if item[-1] == 'h': # Hold on variable |
|---|
| 749 | constSizer.Add((-1,-1),0) # blank space for edit button |
|---|
| 750 | typeString = 'FIXED' |
|---|
| 751 | var = str(item[0][1]) |
|---|
| 752 | varMean = G2obj.fmtVarDescr(var) |
|---|
| 753 | eqString[-1] = var +' ' |
|---|
| 754 | helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed" |
|---|
| 755 | elif isinstance(item[-1],str): # not true on original-style (2011?) constraints |
|---|
| 756 | constEdit = wx.Button(pageDisplay,-1,'Edit',style=wx.BU_EXACTFIT) |
|---|
| 757 | constEdit.Bind(wx.EVT_BUTTON,OnConstEdit) |
|---|
| 758 | constSizer.Add(constEdit,0,wx.LEFT|wx.RIGHT|wx.ALIGN_CENTER_VERTICAL|wx.ALIGN_CENTER,1) # edit button |
|---|
| 759 | Indx[constEdit.GetId()] = [Id,name] |
|---|
| 760 | if item[-1] == 'f': |
|---|
| 761 | helptext = "A new variable" |
|---|
| 762 | if item[-3]: |
|---|
| 763 | helptext += " named "+str(item[-3]) |
|---|
| 764 | helptext += " is created from a linear combination of the following variables:\n" |
|---|
| 765 | for term in item[:-3]: |
|---|
| 766 | var = str(term[1]) |
|---|
| 767 | if len(eqString[-1]) > maxlen: |
|---|
| 768 | eqString.append(' ') |
|---|
| 769 | m = term[0] |
|---|
| 770 | if eqString[-1] != '': |
|---|
| 771 | if m >= 0: |
|---|
| 772 | eqString[-1] += ' + ' |
|---|
| 773 | else: |
|---|
| 774 | eqString[-1] += ' - ' |
|---|
| 775 | m = abs(m) |
|---|
| 776 | eqString[-1] += '%.3f*%s '%(m,var) |
|---|
| 777 | varMean = G2obj.fmtVarDescr(var) |
|---|
| 778 | helptext += "\n" + var + " ("+ varMean + ")" |
|---|
| 779 | if '_Explain' in data: |
|---|
| 780 | if data['_Explain'].get(item[-3]): |
|---|
| 781 | helptext += '\n\n' |
|---|
| 782 | helptext += data['_Explain'][item[-3]] |
|---|
| 783 | # typeString = 'NEWVAR' |
|---|
| 784 | # if item[-3]: |
|---|
| 785 | # eqString[-1] += ' = '+item[-3] |
|---|
| 786 | # else: |
|---|
| 787 | # eqString[-1] += ' = New Variable' |
|---|
| 788 | if item[-3]: |
|---|
| 789 | typeString = item[-3] + ' = ' |
|---|
| 790 | else: |
|---|
| 791 | typeString = 'New Variable = ' |
|---|
| 792 | #print 'refine',item[-2] |
|---|
| 793 | refineflag = True |
|---|
| 794 | elif item[-1] == 'c': |
|---|
| 795 | helptext = "The following variables constrained to equal a constant:" |
|---|
| 796 | for term in item[:-3]: |
|---|
| 797 | var = str(term[1]) |
|---|
| 798 | if len(eqString[-1]) > maxlen: |
|---|
| 799 | eqString.append(' ') |
|---|
| 800 | if eqString[-1] != '': |
|---|
| 801 | if term[0] > 0: |
|---|
| 802 | eqString[-1] += ' + ' |
|---|
| 803 | else: |
|---|
| 804 | eqString[-1] += ' - ' |
|---|
| 805 | eqString[-1] += '%.3f*%s '%(abs(term[0]),var) |
|---|
| 806 | varMean = G2obj.fmtVarDescr(var) |
|---|
| 807 | helptext += "\n" + var + " ("+ varMean + ")" |
|---|
| 808 | typeString = 'CONST' |
|---|
| 809 | eqString[-1] += ' = '+str(item[-3]) |
|---|
| 810 | elif item[-1] == 'e': |
|---|
| 811 | helptext = "The following variables are set to be equivalent, noting multipliers:" |
|---|
| 812 | for term in item[:-3]: |
|---|
| 813 | var = str(term[1]) |
|---|
| 814 | if term[0] == 0: term[0] = 1.0 |
|---|
| 815 | if len(eqString[-1]) > maxlen: |
|---|
| 816 | eqString.append(' ') |
|---|
| 817 | if eqString[-1] == '': |
|---|
| 818 | eqString[-1] += var+' ' |
|---|
| 819 | first = term[0] |
|---|
| 820 | else: |
|---|
| 821 | eqString[-1] += ' = %.3f*%s '%(first/term[0],var) |
|---|
| 822 | varMean = G2obj.fmtVarDescr(var) |
|---|
| 823 | helptext += "\n" + var + " ("+ varMean + ")" |
|---|
| 824 | typeString = 'EQUIV' |
|---|
| 825 | else: |
|---|
| 826 | print 'Unexpected constraint',item |
|---|
| 827 | |
|---|
| 828 | else: |
|---|
| 829 | print 'Removing old-style constraints' |
|---|
| 830 | data[name] = [] |
|---|
| 831 | return constSizer |
|---|
| 832 | constDel = wx.Button(pageDisplay,-1,'Delete',style=wx.BU_EXACTFIT) |
|---|
| 833 | constDel.Bind(wx.EVT_BUTTON,OnConstDel) |
|---|
| 834 | Indx[constDel.GetId()] = [Id,name] |
|---|
| 835 | constSizer.Add(constDel,0,wx.LEFT|wx.RIGHT|wx.ALIGN_CENTER_VERTICAL|wx.ALIGN_CENTER,1) # delete button |
|---|
| 836 | if helptext: |
|---|
| 837 | ch = G2G.HelpButton(pageDisplay,helptext) |
|---|
| 838 | constSizer.Add(ch,0,wx.LEFT|wx.RIGHT|wx.ALIGN_CENTER_VERTICAL|wx.ALIGN_CENTER,1) |
|---|
| 839 | else: |
|---|
| 840 | constSizer.Add((-1,-1)) |
|---|
| 841 | if refineflag: |
|---|
| 842 | ch = G2G.G2CheckBox(pageDisplay,'',item,-2) |
|---|
| 843 | constSizer.Add(ch,0,wx.LEFT|wx.RIGHT|wx.ALIGN_CENTER_VERTICAL|wx.ALIGN_CENTER,1) |
|---|
| 844 | else: |
|---|
| 845 | constSizer.Add((-1,-1)) |
|---|
| 846 | constSizer.Add(wx.StaticText(pageDisplay,-1,typeString), |
|---|
| 847 | 0,wx.ALIGN_CENTER_VERTICAL|wx.ALIGN_CENTER|wx.RIGHT|wx.LEFT,3) |
|---|
| 848 | if len(eqString) > 1: |
|---|
| 849 | Eq = wx.BoxSizer(wx.VERTICAL) |
|---|
| 850 | for s in eqString: |
|---|
| 851 | Eq.Add(wx.StaticText(pageDisplay,-1,s),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 852 | else: |
|---|
| 853 | Eq = wx.StaticText(pageDisplay,-1,eqString[0]) |
|---|
| 854 | constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 855 | return constSizer |
|---|
| 856 | |
|---|
| 857 | def OnConstDel(event): |
|---|
| 858 | 'Delete a constraint' |
|---|
| 859 | Obj = event.GetEventObject() |
|---|
| 860 | Id,name = Indx[Obj.GetId()] |
|---|
| 861 | del(data[name][Id]) |
|---|
| 862 | OnPageChanged(None) |
|---|
| 863 | |
|---|
| 864 | def OnConstEdit(event): |
|---|
| 865 | '''Called to edit an individual contraint in response to a |
|---|
| 866 | click on its Edit button |
|---|
| 867 | ''' |
|---|
| 868 | Obj = event.GetEventObject() |
|---|
| 869 | Id,name = Indx[Obj.GetId()] |
|---|
| 870 | if data[name][Id][-1] == 'f': |
|---|
| 871 | items = data[name][Id][:-3] |
|---|
| 872 | constType = 'New Variable' |
|---|
| 873 | if data[name][Id][-3]: |
|---|
| 874 | varname = data[name][Id][-3] |
|---|
| 875 | else: |
|---|
| 876 | varname = "" |
|---|
| 877 | lbl = 'Enter value for each term in constraint; sum = new variable' |
|---|
| 878 | dlg = ConstraintDialog(G2frame.dataFrame,constType,lbl,items, |
|---|
| 879 | varname=varname,varyflag=data[name][Id][-2]) |
|---|
| 880 | elif data[name][Id][-1] == 'c': |
|---|
| 881 | items = data[name][Id][:-3]+[ |
|---|
| 882 | [data[name][Id][-3],'fixed value =']] |
|---|
| 883 | constType = 'Constraint' |
|---|
| 884 | lbl = 'Edit value for each term in constant constraint sum' |
|---|
| 885 | dlg = ConstraintDialog(G2frame.dataFrame,constType,lbl,items) |
|---|
| 886 | elif data[name][Id][-1] == 'e': |
|---|
| 887 | items = data[name][Id][:-3] |
|---|
| 888 | constType = 'Equivalence' |
|---|
| 889 | lbl = 'The following terms are set to be equal:' |
|---|
| 890 | dlg = ConstraintDialog(G2frame.dataFrame,constType,lbl,items,'/') |
|---|
| 891 | else: |
|---|
| 892 | return |
|---|
| 893 | try: |
|---|
| 894 | prev = data[name][Id][:] |
|---|
| 895 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 896 | result = dlg.GetData() |
|---|
| 897 | for i in range(len(data[name][Id][:-3])): |
|---|
| 898 | if type(data[name][Id][i]) is tuple: # fix non-mutable construct |
|---|
| 899 | data[name][Id][i] = list(data[name][Id][i]) |
|---|
| 900 | data[name][Id][i][0] = result[i][0] |
|---|
| 901 | if data[name][Id][-1] == 'c': |
|---|
| 902 | data[name][Id][-3] = str(result[-1][0]) |
|---|
| 903 | elif data[name][Id][-1] == 'f': |
|---|
| 904 | # process the variable name to put in global form (::var) |
|---|
| 905 | varname = str(dlg.newvar[0]).strip().replace(' ','_') |
|---|
| 906 | if varname.startswith('::'): |
|---|
| 907 | varname = varname[2:] |
|---|
| 908 | varname = varname.replace(':',';') |
|---|
| 909 | if varname: |
|---|
| 910 | data[name][Id][-3] = varname |
|---|
| 911 | else: |
|---|
| 912 | data[name][Id][-3] = '' |
|---|
| 913 | data[name][Id][-2] = dlg.newvar[1] |
|---|
| 914 | if not CheckChangedConstraint(): |
|---|
| 915 | data[name][Id] = prev |
|---|
| 916 | except: |
|---|
| 917 | import traceback |
|---|
| 918 | print traceback.format_exc() |
|---|
| 919 | finally: |
|---|
| 920 | dlg.Destroy() |
|---|
| 921 | OnPageChanged(None) |
|---|
| 922 | |
|---|
| 923 | def UpdateConstraintPanel(panel,typ): |
|---|
| 924 | '''Update the contents of the selected Constraint |
|---|
| 925 | notebook tab. Called in :func:`OnPageChanged` |
|---|
| 926 | ''' |
|---|
| 927 | if panel.GetSizer(): panel.GetSizer().Clear(True) # N.B. don't use panel.DestroyChildren() |
|---|
| 928 | # because it deletes scrollbars on Mac |
|---|
| 929 | Siz = wx.BoxSizer(wx.VERTICAL) |
|---|
| 930 | Siz.Add((5,5),0) |
|---|
| 931 | Siz.Add(MakeConstraintsSizer(typ,panel)) |
|---|
| 932 | panel.SetSizer(Siz,True) |
|---|
| 933 | Size = Siz.GetMinSize() |
|---|
| 934 | Size[0] += 40 |
|---|
| 935 | Size[1] = max(Size[1],450) + 20 |
|---|
| 936 | panel.SetSize(Size) |
|---|
| 937 | panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 938 | Size[1] = min(500,Size[1]) |
|---|
| 939 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 940 | # G2frame.dataFrame.SetSize((500,250)) # set frame size here |
|---|
| 941 | |
|---|
| 942 | def OnPageChanged(event): |
|---|
| 943 | '''Called when a tab is pressed or when a "select tab" menu button is |
|---|
| 944 | used (see RaisePage), or to refresh the current tab contents (event=None) |
|---|
| 945 | ''' |
|---|
| 946 | if event: #page change event! |
|---|
| 947 | page = event.GetSelection() |
|---|
| 948 | else: # called directly, get current page |
|---|
| 949 | page = G2frame.dataDisplay.GetSelection() |
|---|
| 950 | oldPage = G2frame.dataDisplay.ChangeSelection(page) |
|---|
| 951 | text = G2frame.dataDisplay.GetPageText(page) |
|---|
| 952 | if text == 'Histogram/Phase constraints': |
|---|
| 953 | G2frame.Page = [page,'hap'] |
|---|
| 954 | UpdateConstraintPanel(HAPConstr,'HAP') |
|---|
| 955 | elif text == 'Histogram constraints': |
|---|
| 956 | G2frame.Page = [page,'hst'] |
|---|
| 957 | UpdateConstraintPanel(HistConstr,'Hist') |
|---|
| 958 | elif text == 'Phase constraints': |
|---|
| 959 | G2frame.Page = [page,'phs'] |
|---|
| 960 | UpdateConstraintPanel(PhaseConstr,'Phase') |
|---|
| 961 | elif text == 'Global constraints': |
|---|
| 962 | G2frame.Page = [page,'glb'] |
|---|
| 963 | UpdateConstraintPanel(GlobalConstr,'Global') |
|---|
| 964 | |
|---|
| 965 | def RaisePage(event): |
|---|
| 966 | 'Respond to a "select tab" menu button' |
|---|
| 967 | try: |
|---|
| 968 | i = (G2gd.wxID_CONSPHASE, |
|---|
| 969 | G2gd.wxID_CONSHAP, |
|---|
| 970 | G2gd.wxID_CONSHIST, |
|---|
| 971 | G2gd.wxID_CONSGLOBAL).index(event.GetId()) |
|---|
| 972 | G2frame.dataDisplay.SetSelection(i) |
|---|
| 973 | OnPageChanged(None) |
|---|
| 974 | except ValueError: |
|---|
| 975 | print('Unexpected event in RaisePage') |
|---|
| 976 | |
|---|
| 977 | def SetStatusLine(text): |
|---|
| 978 | Status.SetStatusText(text) |
|---|
| 979 | |
|---|
| 980 | if G2frame.dataDisplay: |
|---|
| 981 | G2frame.dataDisplay.Destroy() |
|---|
| 982 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ConstraintMenu) |
|---|
| 983 | G2frame.dataFrame.SetLabel('Constraints') |
|---|
| 984 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 985 | Status = G2frame.dataFrame.CreateStatusBar() |
|---|
| 986 | SetStatusLine('') |
|---|
| 987 | |
|---|
| 988 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ConstraintMenu) |
|---|
| 989 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2gd.wxID_CONSTRAINTADD) |
|---|
| 990 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddFunction, id=G2gd.wxID_FUNCTADD) |
|---|
| 991 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2gd.wxID_EQUIVADD) |
|---|
| 992 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddHold, id=G2gd.wxID_HOLDADD) |
|---|
| 993 | # tab commands |
|---|
| 994 | for id in (G2gd.wxID_CONSPHASE, |
|---|
| 995 | G2gd.wxID_CONSHAP, |
|---|
| 996 | G2gd.wxID_CONSHIST, |
|---|
| 997 | G2gd.wxID_CONSGLOBAL): |
|---|
| 998 | G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=id) |
|---|
| 999 | |
|---|
| 1000 | G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame) |
|---|
| 1001 | # note that order of pages is hard-coded in RaisePage |
|---|
| 1002 | PhaseConstr = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 1003 | G2frame.dataDisplay.AddPage(PhaseConstr,'Phase constraints') |
|---|
| 1004 | HAPConstr = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 1005 | G2frame.dataDisplay.AddPage(HAPConstr,'Histogram/Phase constraints') |
|---|
| 1006 | HistConstr = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 1007 | G2frame.dataDisplay.AddPage(HistConstr,'Histogram constraints') |
|---|
| 1008 | GlobalConstr = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 1009 | G2frame.dataDisplay.AddPage(GlobalConstr,'Global constraints') |
|---|
| 1010 | OnPageChanged(None) # show initial page |
|---|
| 1011 | G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged) |
|---|
| 1012 | # validate all the constrants -- should not see any errors here normally |
|---|
| 1013 | allcons = [] |
|---|
| 1014 | for key in data: |
|---|
| 1015 | if key.startswith('_'): continue |
|---|
| 1016 | allcons += data[key] |
|---|
| 1017 | if not len(allcons): return |
|---|
| 1018 | G2mv.InitVars() |
|---|
| 1019 | constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons) |
|---|
| 1020 | errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList) |
|---|
| 1021 | if errmsg: |
|---|
| 1022 | G2frame.ErrorDialog('Constraint Error','Error in constraints:\n'+errmsg, |
|---|
| 1023 | parent=G2frame.dataFrame) |
|---|
| 1024 | elif warnmsg: |
|---|
| 1025 | print 'Unexpected contraint warning:\n',warnmsg |
|---|
| 1026 | |
|---|
| 1027 | ################################################################################ |
|---|
| 1028 | #### Rigid bodies |
|---|
| 1029 | ################################################################################ |
|---|
| 1030 | |
|---|
| 1031 | def UpdateRigidBodies(G2frame,data): |
|---|
| 1032 | '''Called when Rigid bodies tree item is selected. |
|---|
| 1033 | Displays the rigid bodies in the data window |
|---|
| 1034 | ''' |
|---|
| 1035 | if not data.get('RBIds') or not data: |
|---|
| 1036 | data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}}, |
|---|
| 1037 | 'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it |
|---|
| 1038 | |
|---|
| 1039 | global resList |
|---|
| 1040 | Indx = {} |
|---|
| 1041 | resList = [] |
|---|
| 1042 | plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],} |
|---|
| 1043 | |
|---|
| 1044 | def OnPageChanged(event): |
|---|
| 1045 | global resList |
|---|
| 1046 | resList = [] |
|---|
| 1047 | if event: #page change event! |
|---|
| 1048 | page = event.GetSelection() |
|---|
| 1049 | else: |
|---|
| 1050 | page = G2frame.dataDisplay.GetSelection() |
|---|
| 1051 | oldPage = G2frame.dataDisplay.ChangeSelection(page) |
|---|
| 1052 | text = G2frame.dataDisplay.GetPageText(page) |
|---|
| 1053 | if text == 'Vector rigid bodies': |
|---|
| 1054 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.VectorBodyMenu) |
|---|
| 1055 | G2frame.dataFrame.Bind(wx.EVT_MENU, AddVectorRB, id=G2gd.wxID_VECTORBODYADD) |
|---|
| 1056 | G2frame.Page = [page,'vrb'] |
|---|
| 1057 | UpdateVectorRB() |
|---|
| 1058 | elif text == 'Residue rigid bodies': |
|---|
| 1059 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodyMenu) |
|---|
| 1060 | G2frame.dataFrame.Bind(wx.EVT_MENU, AddResidueRB, id=G2gd.wxID_RIGIDBODYADD) |
|---|
| 1061 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2gd.wxID_RIGIDBODYIMPORT) |
|---|
| 1062 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2gd.wxID_RESIDUETORSSEQ) |
|---|
| 1063 | G2frame.Page = [page,'rrb'] |
|---|
| 1064 | UpdateResidueRB() |
|---|
| 1065 | |
|---|
| 1066 | def getMacroFile(macName): |
|---|
| 1067 | defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros') |
|---|
| 1068 | dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file', |
|---|
| 1069 | defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (*.mac)|*.mac", |
|---|
| 1070 | style=wx.OPEN | wx.CHANGE_DIR) |
|---|
| 1071 | try: |
|---|
| 1072 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1073 | macfile = dlg.GetPath() |
|---|
| 1074 | macro = open(macfile,'Ur') |
|---|
| 1075 | head = macro.readline() |
|---|
| 1076 | if macName not in head: |
|---|
| 1077 | print head |
|---|
| 1078 | print '**** ERROR - wrong restraint macro file selected, try again ****' |
|---|
| 1079 | macro = [] |
|---|
| 1080 | else: # cancel was pressed |
|---|
| 1081 | macro = [] |
|---|
| 1082 | finally: |
|---|
| 1083 | dlg.Destroy() |
|---|
| 1084 | return macro #advanced past 1st line |
|---|
| 1085 | |
|---|
| 1086 | def getTextFile(): |
|---|
| 1087 | defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros') |
|---|
| 1088 | dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '', |
|---|
| 1089 | "GSAS-II text file (*.txt)|*.txt|XYZ file (*.xyz)|*.xyz|" |
|---|
| 1090 | "Sybyl mol2 file (*.mol2)|*.mol2|PDB file (*.pdb;*.ent)|*.pdb;*.ent", |
|---|
| 1091 | wx.OPEN | wx.CHANGE_DIR) |
|---|
| 1092 | try: |
|---|
| 1093 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1094 | txtfile = dlg.GetPath() |
|---|
| 1095 | ext = os.path.splitext(txtfile)[1] |
|---|
| 1096 | text = open(txtfile,'Ur') |
|---|
| 1097 | else: # cancel was pressed |
|---|
| 1098 | ext = '' |
|---|
| 1099 | text = [] |
|---|
| 1100 | finally: |
|---|
| 1101 | dlg.Destroy() |
|---|
| 1102 | if 'ent' in ext: |
|---|
| 1103 | ext = '.pdb' |
|---|
| 1104 | return text,ext.lower() |
|---|
| 1105 | |
|---|
| 1106 | def OnImportRigidBody(event): |
|---|
| 1107 | page = G2frame.dataDisplay.GetSelection() |
|---|
| 1108 | if 'Vector' in G2frame.dataDisplay.GetPageText(page): |
|---|
| 1109 | pass |
|---|
| 1110 | elif 'Residue' in G2frame.dataDisplay.GetPageText(page): |
|---|
| 1111 | ImportResidueRB() |
|---|
| 1112 | |
|---|
| 1113 | def AddVectorRB(event): |
|---|
| 1114 | AtInfo = data['Vector']['AtInfo'] |
|---|
| 1115 | dlg = MultiIntegerDialog(G2frame.dataDisplay,'New Rigid Body',['No. atoms','No. translations'],[1,1]) |
|---|
| 1116 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1117 | nAtoms,nTrans = dlg.GetValues() |
|---|
| 1118 | vectorRB = data['Vector'] |
|---|
| 1119 | rbId = ran.randint(0,sys.maxint) |
|---|
| 1120 | vecMag = [1.0 for i in range(nTrans)] |
|---|
| 1121 | vecRef = [False for i in range(nTrans)] |
|---|
| 1122 | vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)] |
|---|
| 1123 | rbTypes = ['C' for i in range(nAtoms)] |
|---|
| 1124 | Info = G2elem.GetAtomInfo('C') |
|---|
| 1125 | AtInfo['C'] = [Info['Drad'],Info['Color']] |
|---|
| 1126 | data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)), |
|---|
| 1127 | 'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0} |
|---|
| 1128 | data['RBIds']['Vector'].append(rbId) |
|---|
| 1129 | dlg.Destroy() |
|---|
| 1130 | UpdateVectorRB() |
|---|
| 1131 | |
|---|
| 1132 | def AddResidueRB(event): |
|---|
| 1133 | AtInfo = data['Residue']['AtInfo'] |
|---|
| 1134 | macro = getMacroFile('rigid body') |
|---|
| 1135 | if not macro: |
|---|
| 1136 | return |
|---|
| 1137 | macStr = macro.readline() |
|---|
| 1138 | while macStr: |
|---|
| 1139 | items = macStr.split() |
|---|
| 1140 | if 'I' == items[0]: |
|---|
| 1141 | rbId = ran.randint(0,sys.maxint) |
|---|
| 1142 | rbName = items[1] |
|---|
| 1143 | rbTypes = [] |
|---|
| 1144 | rbXYZ = [] |
|---|
| 1145 | rbSeq = [] |
|---|
| 1146 | atNames = [] |
|---|
| 1147 | nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]] |
|---|
| 1148 | for iAtm in range(nAtms): |
|---|
| 1149 | macStr = macro.readline().split() |
|---|
| 1150 | atName = macStr[0] |
|---|
| 1151 | atType = macStr[1] |
|---|
| 1152 | atNames.append(atName) |
|---|
| 1153 | rbXYZ.append([float(macStr[i]) for i in [2,3,4]]) |
|---|
| 1154 | rbTypes.append(atType) |
|---|
| 1155 | if atType not in AtInfo: |
|---|
| 1156 | Info = G2elem.GetAtomInfo(atType) |
|---|
| 1157 | AtInfo[atType] = [Info['Drad'],Info['Color']] |
|---|
| 1158 | rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1]) |
|---|
| 1159 | for iSeq in range(nSeq): |
|---|
| 1160 | macStr = macro.readline().split() |
|---|
| 1161 | mSeq = int(macStr[0]) |
|---|
| 1162 | for jSeq in range(mSeq): |
|---|
| 1163 | macStr = macro.readline().split() |
|---|
| 1164 | iBeg = int(macStr[0])-1 |
|---|
| 1165 | iFin = int(macStr[1])-1 |
|---|
| 1166 | angle = 0.0 |
|---|
| 1167 | nMove = int(macStr[2]) |
|---|
| 1168 | iMove = [int(macStr[i])-1 for i in range(3,nMove+3)] |
|---|
| 1169 | rbSeq.append([iBeg,iFin,angle,iMove]) |
|---|
| 1170 | data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes, |
|---|
| 1171 | 'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq, |
|---|
| 1172 | 'SelSeq':[0,0],'useCount':0} |
|---|
| 1173 | data['RBIds']['Residue'].append(rbId) |
|---|
| 1174 | print 'Rigid body '+rbName+' added' |
|---|
| 1175 | macStr = macro.readline() |
|---|
| 1176 | macro.close() |
|---|
| 1177 | UpdateResidueRB() |
|---|
| 1178 | |
|---|
| 1179 | def ImportResidueRB(): |
|---|
| 1180 | AtInfo = data['Residue']['AtInfo'] |
|---|
| 1181 | text,ext = getTextFile() |
|---|
| 1182 | if not text: |
|---|
| 1183 | return |
|---|
| 1184 | rbId = ran.randint(0,sys.maxint) |
|---|
| 1185 | rbTypes = [] |
|---|
| 1186 | rbXYZ = [] |
|---|
| 1187 | rbSeq = [] |
|---|
| 1188 | atNames = [] |
|---|
| 1189 | txtStr = text.readline() |
|---|
| 1190 | if 'xyz' in ext: |
|---|
| 1191 | txtStr = text.readline() |
|---|
| 1192 | txtStr = text.readline() |
|---|
| 1193 | elif 'mol2' in ext: |
|---|
| 1194 | while 'ATOM' not in txtStr: |
|---|
| 1195 | txtStr = text.readline() |
|---|
| 1196 | txtStr = text.readline() |
|---|
| 1197 | elif 'pdb' in ext: |
|---|
| 1198 | while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]: |
|---|
| 1199 | txtStr = text.readline() |
|---|
| 1200 | #print txtStr |
|---|
| 1201 | items = txtStr.split() |
|---|
| 1202 | while len(items): |
|---|
| 1203 | if 'txt' in ext: |
|---|
| 1204 | atName = items[0] |
|---|
| 1205 | atType = items[1] |
|---|
| 1206 | rbXYZ.append([float(items[i]) for i in [2,3,4]]) |
|---|
| 1207 | elif 'xyz' in ext: |
|---|
| 1208 | atType = items[0] |
|---|
| 1209 | rbXYZ.append([float(items[i]) for i in [1,2,3]]) |
|---|
| 1210 | atName = atType+str(len(rbXYZ)) |
|---|
| 1211 | elif 'mol2' in ext: |
|---|
| 1212 | atType = items[1] |
|---|
| 1213 | atName = items[1]+items[0] |
|---|
| 1214 | rbXYZ.append([float(items[i]) for i in [2,3,4]]) |
|---|
| 1215 | elif 'pdb' in ext: |
|---|
| 1216 | atType = items[-1] |
|---|
| 1217 | atName = items[2] |
|---|
| 1218 | xyz = txtStr[30:55].split() |
|---|
| 1219 | rbXYZ.append([float(x) for x in xyz]) |
|---|
| 1220 | atNames.append(atName) |
|---|
| 1221 | rbTypes.append(atType) |
|---|
| 1222 | if atType not in AtInfo: |
|---|
| 1223 | Info = G2elem.GetAtomInfo(atType) |
|---|
| 1224 | AtInfo[atType] = [Info['Drad'],Info['Color']] |
|---|
| 1225 | txtStr = text.readline() |
|---|
| 1226 | if 'mol2' in ext and 'BOND' in txtStr: |
|---|
| 1227 | break |
|---|
| 1228 | if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]): |
|---|
| 1229 | break |
|---|
| 1230 | items = txtStr.split() |
|---|
| 1231 | rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0]) |
|---|
| 1232 | data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes, |
|---|
| 1233 | 'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0} |
|---|
| 1234 | data['RBIds']['Residue'].append(rbId) |
|---|
| 1235 | print 'Rigid body UNKRB added' |
|---|
| 1236 | text.close() |
|---|
| 1237 | UpdateResidueRB() |
|---|
| 1238 | |
|---|
| 1239 | def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo): |
|---|
| 1240 | Radii = [] |
|---|
| 1241 | for Atype in atTypes: |
|---|
| 1242 | Radii.append(AtInfo[Atype][0]) |
|---|
| 1243 | Radii = np.array(Radii) |
|---|
| 1244 | Neigh = [] |
|---|
| 1245 | Dx = XYZ-XYZ[Orig] |
|---|
| 1246 | dist = np.sqrt(np.sum(Dx**2,axis=1)) |
|---|
| 1247 | sumR = Radii[Orig]+Radii |
|---|
| 1248 | IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.)) |
|---|
| 1249 | for j in IndB[0]: |
|---|
| 1250 | if j != Orig: |
|---|
| 1251 | Neigh.append(atNames[j]) |
|---|
| 1252 | return Neigh |
|---|
| 1253 | |
|---|
| 1254 | def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo): |
|---|
| 1255 | NeighDict = {} |
|---|
| 1256 | for iat,xyz in enumerate(atNames): |
|---|
| 1257 | NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo) |
|---|
| 1258 | return NeighDict |
|---|
| 1259 | |
|---|
| 1260 | def FindRiding(Orig,Pivot,NeighDict): |
|---|
| 1261 | riding = [Orig,Pivot] |
|---|
| 1262 | iAdd = 1 |
|---|
| 1263 | new = True |
|---|
| 1264 | while new: |
|---|
| 1265 | newAtms = NeighDict[riding[iAdd]] |
|---|
| 1266 | for At in newAtms: |
|---|
| 1267 | new = False |
|---|
| 1268 | if At not in riding: |
|---|
| 1269 | riding.append(At) |
|---|
| 1270 | new = True |
|---|
| 1271 | iAdd += 1 |
|---|
| 1272 | if iAdd < len(riding): |
|---|
| 1273 | new = True |
|---|
| 1274 | return riding[2:] |
|---|
| 1275 | |
|---|
| 1276 | def OnDefineTorsSeq(event): |
|---|
| 1277 | rbKeys = data['Residue'].keys() |
|---|
| 1278 | rbKeys.remove('AtInfo') |
|---|
| 1279 | rbNames = [data['Residue'][k]['RBname'] for k in rbKeys] |
|---|
| 1280 | rbIds = dict(zip(rbNames,rbKeys)) |
|---|
| 1281 | rbNames.sort() |
|---|
| 1282 | rbId = 0 |
|---|
| 1283 | if len(rbNames) > 1: |
|---|
| 1284 | dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames) |
|---|
| 1285 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1286 | sel = dlg.GetSelection() |
|---|
| 1287 | rbId = rbIds[rbNames[sel]] |
|---|
| 1288 | rbData = data['Residue'][rbId] |
|---|
| 1289 | dlg.Destroy() |
|---|
| 1290 | else: |
|---|
| 1291 | rbId = rbIds[rbNames[0]] |
|---|
| 1292 | rbData = data['Residue'][rbId] |
|---|
| 1293 | if not len(rbData): |
|---|
| 1294 | return |
|---|
| 1295 | atNames = rbData['atNames'] |
|---|
| 1296 | AtInfo = data['Residue']['AtInfo'] |
|---|
| 1297 | atTypes = rbData['rbTypes'] |
|---|
| 1298 | XYZ = rbData['rbXYZ'] |
|---|
| 1299 | neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo) |
|---|
| 1300 | TargList = [] |
|---|
| 1301 | dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames']) |
|---|
| 1302 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1303 | Orig = dlg.GetSelection() |
|---|
| 1304 | xyz = XYZ[Orig] |
|---|
| 1305 | TargList = neighDict[atNames[Orig]] |
|---|
| 1306 | dlg.Destroy() |
|---|
| 1307 | if not len(TargList): |
|---|
| 1308 | return |
|---|
| 1309 | dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList) |
|---|
| 1310 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1311 | Piv = atNames.index(TargList[dlg.GetSelection()]) |
|---|
| 1312 | riding = FindRiding(atNames[Orig],atNames[Piv],neighDict) |
|---|
| 1313 | Riding = [] |
|---|
| 1314 | for atm in riding: |
|---|
| 1315 | Riding.append(atNames.index(atm)) |
|---|
| 1316 | rbData['rbSeq'].append([Orig,Piv,0.0,Riding]) |
|---|
| 1317 | dlg.Destroy() |
|---|
| 1318 | UpdateResidueRB() |
|---|
| 1319 | |
|---|
| 1320 | def UpdateVectorRB(Scroll=0): |
|---|
| 1321 | AtInfo = data['Vector']['AtInfo'] |
|---|
| 1322 | refChoice = {} |
|---|
| 1323 | SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry') |
|---|
| 1324 | def rbNameSizer(rbId,rbData): |
|---|
| 1325 | |
|---|
| 1326 | def OnRBName(event): |
|---|
| 1327 | Obj = event.GetEventObject() |
|---|
| 1328 | rbId = Indx[Obj.GetId()] |
|---|
| 1329 | rbData['RBname'] = Obj.GetValue() |
|---|
| 1330 | |
|---|
| 1331 | def OnDelRB(event): |
|---|
| 1332 | Obj = event.GetEventObject() |
|---|
| 1333 | rbId = Indx[Obj.GetId()] |
|---|
| 1334 | del data['Vector'][rbId] |
|---|
| 1335 | data['RBIds']['Vector'].remove(rbId) |
|---|
| 1336 | rbData['useCount'] -= 1 |
|---|
| 1337 | wx.CallAfter(UpdateVectorRB) |
|---|
| 1338 | |
|---|
| 1339 | def OnPlotRB(event): |
|---|
| 1340 | Obj = event.GetEventObject() |
|---|
| 1341 | rbId = Indx[Obj.GetId()] |
|---|
| 1342 | Obj.SetValue(False) |
|---|
| 1343 | G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults) |
|---|
| 1344 | |
|---|
| 1345 | nameSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1346 | nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '), |
|---|
| 1347 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1348 | RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname']) |
|---|
| 1349 | Indx[RBname.GetId()] = rbId |
|---|
| 1350 | RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName) |
|---|
| 1351 | RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName) |
|---|
| 1352 | nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1353 | nameSizer.Add((5,0),) |
|---|
| 1354 | plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?') |
|---|
| 1355 | Indx[plotRB.GetId()] = rbId |
|---|
| 1356 | plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB) |
|---|
| 1357 | nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1358 | nameSizer.Add((5,0),) |
|---|
| 1359 | if not rbData['useCount']: |
|---|
| 1360 | delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?') |
|---|
| 1361 | Indx[delRB.GetId()] = rbId |
|---|
| 1362 | delRB.Bind(wx.EVT_CHECKBOX,OnDelRB) |
|---|
| 1363 | nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1364 | return nameSizer |
|---|
| 1365 | |
|---|
| 1366 | def rbRefAtmSizer(rbId,rbData): |
|---|
| 1367 | |
|---|
| 1368 | def OnRefSel(event): |
|---|
| 1369 | Obj = event.GetEventObject() |
|---|
| 1370 | iref = Indx[Obj.GetId()] |
|---|
| 1371 | sel = Obj.GetValue() |
|---|
| 1372 | rbData['rbRef'][iref] = atNames.index(sel) |
|---|
| 1373 | FillRefChoice(rbId,rbData) |
|---|
| 1374 | |
|---|
| 1375 | refAtmSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1376 | atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])] |
|---|
| 1377 | rbRef = rbData.get('rbRef',[0,1,2,False]) |
|---|
| 1378 | rbData['rbRef'] = rbRef |
|---|
| 1379 | if rbData['useCount']: |
|---|
| 1380 | refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1, |
|---|
| 1381 | 'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \ |
|---|
| 1382 | atNames[rbRef[1]],atNames[rbRef[2]])),0) |
|---|
| 1383 | else: |
|---|
| 1384 | refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1, |
|---|
| 1385 | 'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1386 | for i in range(3): |
|---|
| 1387 | choices = [atNames[j] for j in refChoice[rbId][i]] |
|---|
| 1388 | refSel = wx.ComboBox(VectorRBDisplay,-1,value='', |
|---|
| 1389 | choices=choices,style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1390 | refSel.SetValue(atNames[rbRef[i]]) |
|---|
| 1391 | refSel.Bind(wx.EVT_COMBOBOX, OnRefSel) |
|---|
| 1392 | Indx[refSel.GetId()] = i |
|---|
| 1393 | refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1394 | return refAtmSizer |
|---|
| 1395 | |
|---|
| 1396 | def rbVectMag(rbId,imag,rbData): |
|---|
| 1397 | |
|---|
| 1398 | def OnRBVectorMag(event): |
|---|
| 1399 | Obj = event.GetEventObject() |
|---|
| 1400 | rbId,imag = Indx[Obj.GetId()] |
|---|
| 1401 | try: |
|---|
| 1402 | val = float(Obj.GetValue()) |
|---|
| 1403 | if val <= 0.: |
|---|
| 1404 | raise ValueError |
|---|
| 1405 | rbData['VectMag'][imag] = val |
|---|
| 1406 | except ValueError: |
|---|
| 1407 | pass |
|---|
| 1408 | Obj.SetValue('%8.4f'%(val)) |
|---|
| 1409 | wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL)) |
|---|
| 1410 | G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults) |
|---|
| 1411 | |
|---|
| 1412 | def OnRBVectorRef(event): |
|---|
| 1413 | Obj = event.GetEventObject() |
|---|
| 1414 | rbId,imag = Indx[Obj.GetId()] |
|---|
| 1415 | rbData['VectRef'][imag] = Obj.GetValue() |
|---|
| 1416 | |
|---|
| 1417 | magSizer = wx.wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1418 | magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '), |
|---|
| 1419 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1420 | magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag])) |
|---|
| 1421 | Indx[magValue.GetId()] = [rbId,imag] |
|---|
| 1422 | magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag) |
|---|
| 1423 | magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag) |
|---|
| 1424 | magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1425 | magSizer.Add((5,0),) |
|---|
| 1426 | magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?') |
|---|
| 1427 | magref.SetValue(rbData['VectRef'][imag]) |
|---|
| 1428 | magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef) |
|---|
| 1429 | Indx[magref.GetId()] = [rbId,imag] |
|---|
| 1430 | magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1431 | return magSizer |
|---|
| 1432 | |
|---|
| 1433 | def rbVectors(rbId,imag,mag,XYZ,rbData): |
|---|
| 1434 | |
|---|
| 1435 | def TypeSelect(event): |
|---|
| 1436 | Obj = event.GetEventObject() |
|---|
| 1437 | AtInfo = data['Vector']['AtInfo'] |
|---|
| 1438 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1439 | if vecGrid.GetColLabelValue(c) == 'Type': |
|---|
| 1440 | PE = G2elemGUI.PickElement(G2frame,oneOnly=True) |
|---|
| 1441 | if PE.ShowModal() == wx.ID_OK: |
|---|
| 1442 | if PE.Elem != 'None': |
|---|
| 1443 | El = PE.Elem.strip().lower().capitalize() |
|---|
| 1444 | if El not in AtInfo: |
|---|
| 1445 | Info = G2elem.GetAtomInfo(El) |
|---|
| 1446 | AtInfo[El] = [Info['Drad'],Info['Color']] |
|---|
| 1447 | rbData['rbTypes'][r] = El |
|---|
| 1448 | vecGrid.SetCellValue(r,c,El) |
|---|
| 1449 | PE.Destroy() |
|---|
| 1450 | wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL)) |
|---|
| 1451 | |
|---|
| 1452 | def ChangeCell(event): |
|---|
| 1453 | Obj = event.GetEventObject() |
|---|
| 1454 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1455 | if r >= 0 and (0 <= c < 3): |
|---|
| 1456 | try: |
|---|
| 1457 | val = float(vecGrid.GetCellValue(r,c)) |
|---|
| 1458 | rbData['rbVect'][imag][r][c] = val |
|---|
| 1459 | except ValueError: |
|---|
| 1460 | pass |
|---|
| 1461 | G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults) |
|---|
| 1462 | wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL)) |
|---|
| 1463 | |
|---|
| 1464 | vecSizer = wx.BoxSizer() |
|---|
| 1465 | Types = 3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',] |
|---|
| 1466 | colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z'] |
|---|
| 1467 | table = [] |
|---|
| 1468 | rowLabels = [] |
|---|
| 1469 | for ivec,xyz in enumerate(rbData['rbVect'][imag]): |
|---|
| 1470 | table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec])) |
|---|
| 1471 | rowLabels.append(str(ivec)) |
|---|
| 1472 | vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1473 | vecGrid = G2G.GSGrid(VectorRBDisplay) |
|---|
| 1474 | vecGrid.SetTable(vecTable, True) |
|---|
| 1475 | vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell) |
|---|
| 1476 | if not imag: |
|---|
| 1477 | vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect) |
|---|
| 1478 | attr = wx.grid.GridCellAttr() |
|---|
| 1479 | attr.SetEditor(G2G.GridFractionEditor(vecGrid)) |
|---|
| 1480 | for c in range(3): |
|---|
| 1481 | vecGrid.SetColAttr(c, attr) |
|---|
| 1482 | for row in range(vecTable.GetNumberRows()): |
|---|
| 1483 | if imag: |
|---|
| 1484 | vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True) |
|---|
| 1485 | for col in [4,5,6]: |
|---|
| 1486 | vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True) |
|---|
| 1487 | vecGrid.SetMargins(0,0) |
|---|
| 1488 | vecGrid.AutoSizeColumns(False) |
|---|
| 1489 | vecSizer.Add(vecGrid) |
|---|
| 1490 | return vecSizer |
|---|
| 1491 | |
|---|
| 1492 | def FillRefChoice(rbId,rbData): |
|---|
| 1493 | choiceIds = [i for i in range(len(rbData['rbTypes']))] |
|---|
| 1494 | |
|---|
| 1495 | rbRef = rbData.get('rbRef',[-1,-1,-1,False]) |
|---|
| 1496 | for i in range(3): |
|---|
| 1497 | choiceIds.remove(rbRef[i]) |
|---|
| 1498 | refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]] |
|---|
| 1499 | for i in range(3): |
|---|
| 1500 | refChoice[rbId][i].append(rbRef[i]) |
|---|
| 1501 | refChoice[rbId][i].sort() |
|---|
| 1502 | |
|---|
| 1503 | #VectorRB.DestroyChildren() # bad, deletes scrollbars on Mac! |
|---|
| 1504 | if VectorRB.GetSizer(): |
|---|
| 1505 | VectorRB.GetSizer().Clear(True) |
|---|
| 1506 | VectorRBDisplay = wx.Panel(VectorRB) |
|---|
| 1507 | VectorRBSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1508 | for rbId in data['RBIds']['Vector']: |
|---|
| 1509 | if rbId != 'AtInfo': |
|---|
| 1510 | rbData = data['Vector'][rbId] |
|---|
| 1511 | FillRefChoice(rbId,rbData) |
|---|
| 1512 | VectorRBSizer.Add(rbNameSizer(rbId,rbData),0) |
|---|
| 1513 | VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0) |
|---|
| 1514 | XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']]) |
|---|
| 1515 | for imag,mag in enumerate(rbData['VectMag']): |
|---|
| 1516 | XYZ += mag*rbData['rbVect'][imag] |
|---|
| 1517 | VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0) |
|---|
| 1518 | VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0) |
|---|
| 1519 | VectorRBSizer.Add((5,5),0) |
|---|
| 1520 | data['Vector'][rbId]['rbXYZ'] = XYZ |
|---|
| 1521 | VectorRBSizer.Layout() |
|---|
| 1522 | VectorRBDisplay.SetSizer(VectorRBSizer,True) |
|---|
| 1523 | Size = VectorRBSizer.GetMinSize() |
|---|
| 1524 | Size[0] += 40 |
|---|
| 1525 | Size[1] = max(Size[1],450) + 20 |
|---|
| 1526 | VectorRBDisplay.SetSize(Size) |
|---|
| 1527 | VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1528 | VectorRB.Scroll(0,Scroll) |
|---|
| 1529 | Size[1] = min(Size[1],450) |
|---|
| 1530 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 1531 | |
|---|
| 1532 | def UpdateResidueRB(): |
|---|
| 1533 | AtInfo = data['Residue']['AtInfo'] |
|---|
| 1534 | refChoice = {} |
|---|
| 1535 | RefObjs = [] |
|---|
| 1536 | |
|---|
| 1537 | def rbNameSizer(rbId,rbData): |
|---|
| 1538 | |
|---|
| 1539 | def OnRBName(event): |
|---|
| 1540 | Obj = event.GetEventObject() |
|---|
| 1541 | rbId = Indx[Obj.GetId()] |
|---|
| 1542 | rbData['RBname'] = Obj.GetValue() |
|---|
| 1543 | |
|---|
| 1544 | def OnDelRB(event): |
|---|
| 1545 | Obj = event.GetEventObject() |
|---|
| 1546 | rbId = Indx[Obj.GetId()] |
|---|
| 1547 | del data['Residue'][rbId] |
|---|
| 1548 | data['RBIds']['Residue'].remove(rbId) |
|---|
| 1549 | wx.CallAfter(UpdateResidueRB) |
|---|
| 1550 | |
|---|
| 1551 | def OnPlotRB(event): |
|---|
| 1552 | Obj = event.GetEventObject() |
|---|
| 1553 | rbId = Indx[Obj.GetId()] |
|---|
| 1554 | Obj.SetValue(False) |
|---|
| 1555 | G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults) |
|---|
| 1556 | |
|---|
| 1557 | nameSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1558 | nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '), |
|---|
| 1559 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1560 | RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname']) |
|---|
| 1561 | Indx[RBname.GetId()] = rbId |
|---|
| 1562 | RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName) |
|---|
| 1563 | RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName) |
|---|
| 1564 | nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1565 | nameSizer.Add((5,0),) |
|---|
| 1566 | plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?') |
|---|
| 1567 | Indx[plotRB.GetId()] = rbId |
|---|
| 1568 | plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB) |
|---|
| 1569 | nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1570 | nameSizer.Add((5,0),) |
|---|
| 1571 | if not rbData['useCount']: |
|---|
| 1572 | delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?') |
|---|
| 1573 | Indx[delRB.GetId()] = rbId |
|---|
| 1574 | delRB.Bind(wx.EVT_CHECKBOX,OnDelRB) |
|---|
| 1575 | nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1576 | return nameSizer |
|---|
| 1577 | |
|---|
| 1578 | def rbResidues(rbId,rbData): |
|---|
| 1579 | |
|---|
| 1580 | def TypeSelect(event): |
|---|
| 1581 | AtInfo = data['Residue']['AtInfo'] |
|---|
| 1582 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1583 | if vecGrid.GetColLabelValue(c) == 'Type': |
|---|
| 1584 | PE = G2elemGUI.PickElement(G2frame,oneOnly=True) |
|---|
| 1585 | if PE.ShowModal() == wx.ID_OK: |
|---|
| 1586 | if PE.Elem != 'None': |
|---|
| 1587 | El = PE.Elem.strip().lower().capitalize() |
|---|
| 1588 | if El not in AtInfo: |
|---|
| 1589 | Info = G2elem.GetAtomInfo(El) |
|---|
| 1590 | AtInfo[El] = [Info['Drad']['Color']] |
|---|
| 1591 | rbData['rbTypes'][r] = El |
|---|
| 1592 | vecGrid.SetCellValue(r,c,El) |
|---|
| 1593 | PE.Destroy() |
|---|
| 1594 | |
|---|
| 1595 | def ChangeCell(event): |
|---|
| 1596 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1597 | if r >= 0 and (0 <= c < 3): |
|---|
| 1598 | try: |
|---|
| 1599 | val = float(vecGrid.GetCellValue(r,c)) |
|---|
| 1600 | rbData['rbVect'][imag][r][c] = val |
|---|
| 1601 | except ValueError: |
|---|
| 1602 | pass |
|---|
| 1603 | |
|---|
| 1604 | def RowSelect(event): |
|---|
| 1605 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1606 | if c < 0: #only row clicks |
|---|
| 1607 | for vecgrid in resList: |
|---|
| 1608 | vecgrid.ClearSelection() |
|---|
| 1609 | vecGrid.SelectRow(r,True) |
|---|
| 1610 | |
|---|
| 1611 | def OnRefSel(event): |
|---|
| 1612 | Obj = event.GetEventObject() |
|---|
| 1613 | iref,res,jref = Indx[Obj.GetId()] |
|---|
| 1614 | sel = Obj.GetValue() |
|---|
| 1615 | ind = atNames.index(sel) |
|---|
| 1616 | rbData['rbRef'][iref] = ind |
|---|
| 1617 | FillRefChoice(rbId,rbData) |
|---|
| 1618 | for i,ref in enumerate(RefObjs[jref]): |
|---|
| 1619 | ref.SetItems([atNames[j] for j in refChoice[rbId][i]]) |
|---|
| 1620 | ref.SetValue(atNames[rbData['rbRef'][i]]) |
|---|
| 1621 | if not iref: #origin change |
|---|
| 1622 | rbXYZ = rbData['rbXYZ'] |
|---|
| 1623 | rbXYZ -= rbXYZ[ind] |
|---|
| 1624 | res.ClearSelection() |
|---|
| 1625 | resTable = res.GetTable() |
|---|
| 1626 | for r in range(res.GetNumberRows()): |
|---|
| 1627 | row = resTable.GetRowValues(r) |
|---|
| 1628 | row[2:4] = rbXYZ[r] |
|---|
| 1629 | resTable.SetRowValues(r,row) |
|---|
| 1630 | res.ForceRefresh() |
|---|
| 1631 | G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults) |
|---|
| 1632 | |
|---|
| 1633 | Types = 2*[wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',] |
|---|
| 1634 | colLabels = ['Name','Type','Cart x','Cart y','Cart z'] |
|---|
| 1635 | table = [] |
|---|
| 1636 | rowLabels = [] |
|---|
| 1637 | for ivec,xyz in enumerate(rbData['rbXYZ']): |
|---|
| 1638 | table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz)) |
|---|
| 1639 | rowLabels.append(str(ivec)) |
|---|
| 1640 | vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1641 | vecGrid = G2G.GSGrid(ResidueRBDisplay) |
|---|
| 1642 | Indx[vecGrid.GetId()] = rbId |
|---|
| 1643 | resList.append(vecGrid) |
|---|
| 1644 | vecGrid.SetTable(vecTable, True) |
|---|
| 1645 | vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell) |
|---|
| 1646 | vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect) |
|---|
| 1647 | vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect) |
|---|
| 1648 | attr = wx.grid.GridCellAttr() |
|---|
| 1649 | attr.SetEditor(G2G.GridFractionEditor(vecGrid)) |
|---|
| 1650 | for c in range(3): |
|---|
| 1651 | vecGrid.SetColAttr(c, attr) |
|---|
| 1652 | for row in range(vecTable.GetNumberRows()): |
|---|
| 1653 | for col in range(5): |
|---|
| 1654 | vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True) |
|---|
| 1655 | vecGrid.SetMargins(0,0) |
|---|
| 1656 | vecGrid.AutoSizeColumns(False) |
|---|
| 1657 | vecSizer = wx.BoxSizer() |
|---|
| 1658 | vecSizer.Add(vecGrid) |
|---|
| 1659 | |
|---|
| 1660 | refAtmSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1661 | atNames = rbData['atNames'] |
|---|
| 1662 | rbRef = rbData['rbRef'] |
|---|
| 1663 | if rbData['rbRef'][3] or rbData['useCount']: |
|---|
| 1664 | refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1, |
|---|
| 1665 | 'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \ |
|---|
| 1666 | atNames[rbRef[1]],atNames[rbRef[2]])),0) |
|---|
| 1667 | else: |
|---|
| 1668 | refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1, |
|---|
| 1669 | 'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1670 | refObj = [0,0,0] |
|---|
| 1671 | for i in range(3): |
|---|
| 1672 | choices = [atNames[j] for j in refChoice[rbId][i]] |
|---|
| 1673 | refSel = wx.ComboBox(ResidueRBDisplay,-1,value='', |
|---|
| 1674 | choices=choices,style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1675 | refSel.SetValue(atNames[rbRef[i]]) |
|---|
| 1676 | refSel.Bind(wx.EVT_COMBOBOX, OnRefSel) |
|---|
| 1677 | Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)] |
|---|
| 1678 | refObj[i] = refSel |
|---|
| 1679 | refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1680 | RefObjs.append(refObj) |
|---|
| 1681 | |
|---|
| 1682 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1683 | mainSizer.Add(refAtmSizer) |
|---|
| 1684 | mainSizer.Add(vecSizer) |
|---|
| 1685 | return mainSizer |
|---|
| 1686 | |
|---|
| 1687 | def SeqSizer(angSlide,rbId,iSeq,Seq,atNames): |
|---|
| 1688 | |
|---|
| 1689 | def ChangeAngle(event): |
|---|
| 1690 | Obj = event.GetEventObject() |
|---|
| 1691 | rbId,Seq = Indx[Obj.GetId()][:2] |
|---|
| 1692 | val = Seq[2] |
|---|
| 1693 | try: |
|---|
| 1694 | val = float(Obj.GetValue()) |
|---|
| 1695 | Seq[2] = val |
|---|
| 1696 | except ValueError: |
|---|
| 1697 | pass |
|---|
| 1698 | Obj.SetValue('%8.2f'%(val)) |
|---|
| 1699 | G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults) |
|---|
| 1700 | |
|---|
| 1701 | def OnRadBtn(event): |
|---|
| 1702 | Obj = event.GetEventObject() |
|---|
| 1703 | Seq,iSeq,angId = Indx[Obj.GetId()] |
|---|
| 1704 | data['Residue'][rbId]['SelSeq'] = [iSeq,angId] |
|---|
| 1705 | angSlide.SetValue(int(100*Seq[2])) |
|---|
| 1706 | |
|---|
| 1707 | def OnDelBtn(event): |
|---|
| 1708 | Obj = event.GetEventObject() |
|---|
| 1709 | rbId,Seq = Indx[Obj.GetId()] |
|---|
| 1710 | data['Residue'][rbId]['rbSeq'].remove(Seq) |
|---|
| 1711 | wx.CallAfter(UpdateResidueRB) |
|---|
| 1712 | |
|---|
| 1713 | seqSizer = wx.FlexGridSizer(0,5,2,2) |
|---|
| 1714 | seqSizer.AddGrowableCol(3,0) |
|---|
| 1715 | iBeg,iFin,angle,iMove = Seq |
|---|
| 1716 | ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20)) |
|---|
| 1717 | if not iSeq: |
|---|
| 1718 | radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP) |
|---|
| 1719 | data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()] |
|---|
| 1720 | else: |
|---|
| 1721 | radBt = wx.RadioButton(ResidueRBDisplay,-1,'') |
|---|
| 1722 | radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn) |
|---|
| 1723 | seqSizer.Add(radBt) |
|---|
| 1724 | delBt = wx.RadioButton(ResidueRBDisplay,-1,'') |
|---|
| 1725 | delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn) |
|---|
| 1726 | seqSizer.Add(delBt) |
|---|
| 1727 | bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20)) |
|---|
| 1728 | seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1729 | Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()] |
|---|
| 1730 | Indx[delBt.GetId()] = [rbId,Seq] |
|---|
| 1731 | Indx[ang.GetId()] = [rbId,Seq,ang] |
|---|
| 1732 | ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle) |
|---|
| 1733 | ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle) |
|---|
| 1734 | seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1735 | atms = '' |
|---|
| 1736 | for i in iMove: |
|---|
| 1737 | atms += ' %s,'%(atNames[i]) |
|---|
| 1738 | moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20)) |
|---|
| 1739 | seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL|wx.EXPAND|wx.RIGHT) |
|---|
| 1740 | return seqSizer |
|---|
| 1741 | |
|---|
| 1742 | def SlideSizer(): |
|---|
| 1743 | |
|---|
| 1744 | def OnSlider(event): |
|---|
| 1745 | Obj = event.GetEventObject() |
|---|
| 1746 | rbData = Indx[Obj.GetId()] |
|---|
| 1747 | iSeq,angId = rbData['SelSeq'] |
|---|
| 1748 | val = float(Obj.GetValue())/100. |
|---|
| 1749 | rbData['rbSeq'][iSeq][2] = val |
|---|
| 1750 | Indx[angId][2].SetValue('%8.2f'%(val)) |
|---|
| 1751 | G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults) |
|---|
| 1752 | |
|---|
| 1753 | slideSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1754 | slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0) |
|---|
| 1755 | iSeq,angId = rbData['SelSeq'] |
|---|
| 1756 | angSlide = wx.Slider(ResidueRBDisplay,-1, |
|---|
| 1757 | int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20), |
|---|
| 1758 | style=wx.SL_HORIZONTAL) |
|---|
| 1759 | angSlide.Bind(wx.EVT_SLIDER, OnSlider) |
|---|
| 1760 | Indx[angSlide.GetId()] = rbData |
|---|
| 1761 | slideSizer.Add(angSlide,0) |
|---|
| 1762 | return slideSizer,angSlide |
|---|
| 1763 | |
|---|
| 1764 | def FillRefChoice(rbId,rbData): |
|---|
| 1765 | choiceIds = [i for i in range(len(rbData['atNames']))] |
|---|
| 1766 | for seq in rbData['rbSeq']: |
|---|
| 1767 | for i in seq[3]: |
|---|
| 1768 | try: |
|---|
| 1769 | choiceIds.remove(i) |
|---|
| 1770 | except ValueError: |
|---|
| 1771 | pass |
|---|
| 1772 | rbRef = rbData['rbRef'] |
|---|
| 1773 | for i in range(3): |
|---|
| 1774 | try: |
|---|
| 1775 | choiceIds.remove(rbRef[i]) |
|---|
| 1776 | except ValueError: |
|---|
| 1777 | pass |
|---|
| 1778 | refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]] |
|---|
| 1779 | for i in range(3): |
|---|
| 1780 | refChoice[rbId][i].append(rbRef[i]) |
|---|
| 1781 | refChoice[rbId][i].sort() |
|---|
| 1782 | |
|---|
| 1783 | #ResidueRB.DestroyChildren() # bad, deletes scrollbars on Mac! |
|---|
| 1784 | if ResidueRB.GetSizer(): |
|---|
| 1785 | ResidueRB.GetSizer().Clear(True) |
|---|
| 1786 | ResidueRBDisplay = wx.Panel(ResidueRB) |
|---|
| 1787 | ResidueRBSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1788 | for rbId in data['RBIds']['Residue']: |
|---|
| 1789 | rbData = data['Residue'][rbId] |
|---|
| 1790 | FillRefChoice(rbId,rbData) |
|---|
| 1791 | ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0) |
|---|
| 1792 | ResidueRBSizer.Add(rbResidues(rbId,rbData),0) |
|---|
| 1793 | ResidueRBSizer.Add((5,5),0) |
|---|
| 1794 | if rbData['rbSeq']: |
|---|
| 1795 | slideSizer,angSlide = SlideSizer() |
|---|
| 1796 | if len(rbData['rbSeq']): |
|---|
| 1797 | ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1, |
|---|
| 1798 | 'Sel Del Bond Angle Riding atoms'), |
|---|
| 1799 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1800 | for iSeq,Seq in enumerate(rbData['rbSeq']): |
|---|
| 1801 | ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames'])) |
|---|
| 1802 | if rbData['rbSeq']: |
|---|
| 1803 | ResidueRBSizer.Add(slideSizer,) |
|---|
| 1804 | ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,100*'-')) |
|---|
| 1805 | |
|---|
| 1806 | ResidueRBSizer.Add((5,25),) |
|---|
| 1807 | ResidueRBSizer.Layout() |
|---|
| 1808 | ResidueRBDisplay.SetSizer(ResidueRBSizer,True) |
|---|
| 1809 | Size = ResidueRBSizer.GetMinSize() |
|---|
| 1810 | Size[0] += 40 |
|---|
| 1811 | Size[1] = max(Size[1],450) + 20 |
|---|
| 1812 | ResidueRBDisplay.SetSize(Size) |
|---|
| 1813 | ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1814 | Size[1] = min(600,Size[1]) |
|---|
| 1815 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 1816 | |
|---|
| 1817 | def SetStatusLine(text): |
|---|
| 1818 | Status.SetStatusText(text) |
|---|
| 1819 | |
|---|
| 1820 | if G2frame.dataDisplay: |
|---|
| 1821 | G2frame.dataDisplay.Destroy() |
|---|
| 1822 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodyMenu) |
|---|
| 1823 | G2frame.dataFrame.SetLabel('Rigid bodies') |
|---|
| 1824 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 1825 | Status = G2frame.dataFrame.CreateStatusBar() |
|---|
| 1826 | SetStatusLine('') |
|---|
| 1827 | |
|---|
| 1828 | G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize()) |
|---|
| 1829 | |
|---|
| 1830 | VectorRB = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 1831 | G2frame.dataDisplay.AddPage(VectorRB,'Vector rigid bodies') |
|---|
| 1832 | ResidueRB = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 1833 | G2frame.dataDisplay.AddPage(ResidueRB,'Residue rigid bodies') |
|---|
| 1834 | UpdateVectorRB() |
|---|
| 1835 | G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged) |
|---|
| 1836 | OnPageChanged(None) |
|---|
