FOX/ObjCryst++  2022
wxDiffractionSingleCrystal.cpp
1 /* ObjCryst++ Object-Oriented Crystallographic Library
2  (c) 2000-2002 Vincent Favre-Nicolin vincefn@users.sourceforge.net
3  2000-2001 University of Geneva (Switzerland)
4 
5  This program is free software; you can redistribute it and/or modify
6  it under the terms of the GNU General Public License as published by
7  the Free Software Foundation; either version 2 of the License, or
8  (at your option) any later version.
9 
10  This program is distributed in the hope that it will be useful,
11  but WITHOUT ANY WARRANTY; without even the implied warranty of
12  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  GNU General Public License for more details.
14 
15  You should have received a copy of the GNU General Public License
16  along with this program; if not, write to the Free Software
17  Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
18 */
19 //#include <sstream> //for stringstream
20 #include <fstream>
21 
22 // wx headers, with or without precompilation
23 #include "wx/wxprec.h"
24 #ifdef __BORLANDC__
25  #pragma hdrstop
26 #endif
27 #ifndef WX_PRECOMP
28  #include "wx/wx.h"
29 #endif
30 
31 #include "ObjCryst/wxCryst/wxDiffractionSingleCrystal.h"
32 #include "ObjCryst/wxCryst/wxRadiation.h"
33 
34 //Fixes for Cygwin; where do those stupid macros come from ? Somewhere in wxMSW headers
35 #ifdef max
36 #undef max
37 #endif
38 #ifdef min
39 #undef min
40 #endif
41 #ifdef DrawText
42 #undef DrawText
43 #endif
44 
45 namespace ObjCryst
46 {
48 //
49 // WXDiffractionSingleCrystalGraph
50 //
52 
55 class WXDiffractionSingleCrystalGraph:public WXMultiGraph
56 {
57  public:
58  WXDiffractionSingleCrystalGraph(wxFrame *frame,WXDiffractionSingleCrystal *parent):
59  WXMultiGraph(frame)
60  {
61  mpParent=parent;
62  }
63  virtual ~WXDiffractionSingleCrystalGraph()
64  {
65  mpParent->NotifyDeleteGraph();
66  }
67  private:
68  WXDiffractionSingleCrystal *mpParent;
69 };
71 //
72 // WXDiffractionSingleCrystal
73 //
75 static long ID_DIFFSINGLECRYST_MENU_SAVEHKLIOBSICALC= WXCRYST_ID();
76 static long ID_DIFFSINGLECRYST_MENU_SAVEHKLFCALC= WXCRYST_ID();
77 static long ID_DIFFSINGLECRYST_MENU_SIMULATE= WXCRYST_ID();
78 static long ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBS= WXCRYST_ID();
79 static long ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSSIGMA= WXCRYST_ID();
80 static long ID_DIFFSINGLECRYST_MENU_IMPORT_SHELXHKLF4= WXCRYST_ID();
81 static long ID_DIFFSINGLECRYST_MENU_IMPORT_CIF= WXCRYST_ID();
82 static long ID_DIFFSINGLECRYST_MENU_IMPORT_JANAM91= WXCRYST_ID();
83 static long ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSGROUP= WXCRYST_ID();
84 static long ID_DIFFSINGLECRYST_MENU_FITSCALE_R= WXCRYST_ID();
85 static long ID_DIFFSINGLECRYST_MENU_FITSCALE_RW= WXCRYST_ID();
86 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH= WXCRYST_ID();
87 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_XRAY= WXCRYST_ID();
88 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_NEUTRON= WXCRYST_ID();
89 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_ELECTRON= WXCRYST_ID();
90 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET= WXCRYST_ID();
91 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AG= WXCRYST_ID();
92 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MO= WXCRYST_ID();
93 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CU= WXCRYST_ID();
94 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FE= WXCRYST_ID();
95 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CO= WXCRYST_ID();
96 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CR= WXCRYST_ID();
97 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AGA1= WXCRYST_ID();
98 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MOA1= WXCRYST_ID();
99 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CUA1= WXCRYST_ID();
100 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FEA1= WXCRYST_ID();
101 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_COA1= WXCRYST_ID();
102 static long ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CRA1= WXCRYST_ID();
103 static long ID_DIFFSINGLECRYST_CRYSTAL= WXCRYST_ID();
104 static long ID_DIFFSINGLECRYST_MENU_DATA= WXCRYST_ID();
105 static long ID_DIFFSINGLECRYST_MENU_DATA_GRAPH= WXCRYST_ID();
106 
107 BEGIN_EVENT_TABLE(WXDiffractionSingleCrystal, wxWindow)
108  EVT_BUTTON(ID_WXOBJ_COLLAPSE, WXCrystObj::OnToggleCollapse)
109  EVT_MENU(ID_REFOBJ_MENU_OBJ_SAVE, WXRefinableObj::OnMenuSave)
110  EVT_MENU(ID_REFOBJ_MENU_OBJ_LOAD, WXRefinableObj::OnMenuLoad)
111  EVT_MENU(ID_REFOBJ_MENU_PAR_FIXALL, WXRefinableObj::OnMenuFixAllPar)
112  EVT_MENU(ID_REFOBJ_MENU_PAR_UNFIXALL, WXRefinableObj::OnMenuUnFixAllPar)
113  EVT_MENU(ID_DIFFSINGLECRYST_MENU_SAVEHKLIOBSICALC, WXDiffractionSingleCrystal::OnMenuSaveHKLIobsIcalc)
114  EVT_MENU(ID_DIFFSINGLECRYST_MENU_SAVEHKLFCALC, WXDiffractionSingleCrystal::OnMenuSaveHKLFcalc)
115  EVT_MENU(ID_DIFFSINGLECRYST_MENU_SIMULATE, WXDiffractionSingleCrystal::OnMenuSimulate)
116  EVT_MENU(ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBS, WXDiffractionSingleCrystal::OnMenuImport)
117  EVT_MENU(ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSSIGMA,WXDiffractionSingleCrystal::OnMenuImport)
118  EVT_MENU(ID_DIFFSINGLECRYST_MENU_IMPORT_SHELXHKLF4, WXDiffractionSingleCrystal::OnMenuImport)
119  EVT_MENU(ID_DIFFSINGLECRYST_MENU_IMPORT_CIF , WXDiffractionSingleCrystal::OnMenuImport)
120  EVT_MENU(ID_DIFFSINGLECRYST_MENU_IMPORT_JANAM91, WXDiffractionSingleCrystal::OnMenuImport)
121  EVT_MENU(ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSGROUP,WXDiffractionSingleCrystal::OnMenuImport)
122  EVT_BUTTON(ID_DIFFSINGLECRYST_CRYSTAL, WXDiffractionSingleCrystal::OnChangeCrystal)
123  //EVT_MENU(ID_DIFFSINGLECRYST_MENU_FITSCALE_R, WXDiffractionSingleCrystal::OnMenuFitScaleForR)
124  //EVT_MENU(ID_DIFFSINGLECRYST_MENU_FITSCALE_RW, WXDiffractionSingleCrystal::OnMenuFitScaleForRw)
125  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET, WXDiffractionSingleCrystal::OnMenuSetWavelength)
126  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_XRAY, WXDiffractionSingleCrystal::OnMenuSetWavelength)
127  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_NEUTRON, WXDiffractionSingleCrystal::OnMenuSetWavelength)
128  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_ELECTRON,WXDiffractionSingleCrystal::OnMenuSetWavelength)
129  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AG, WXDiffractionSingleCrystal::OnMenuSetWavelength)
130  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MO, WXDiffractionSingleCrystal::OnMenuSetWavelength)
131  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CU, WXDiffractionSingleCrystal::OnMenuSetWavelength)
132  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FE, WXDiffractionSingleCrystal::OnMenuSetWavelength)
133  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CO, WXDiffractionSingleCrystal::OnMenuSetWavelength)
134  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CR, WXDiffractionSingleCrystal::OnMenuSetWavelength)
135  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AGA1,WXDiffractionSingleCrystal::OnMenuSetWavelength)
136  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MOA1,WXDiffractionSingleCrystal::OnMenuSetWavelength)
137  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CUA1,WXDiffractionSingleCrystal::OnMenuSetWavelength)
138  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FEA1,WXDiffractionSingleCrystal::OnMenuSetWavelength)
139  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_COA1,WXDiffractionSingleCrystal::OnMenuSetWavelength)
140  EVT_MENU(ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CRA1,WXDiffractionSingleCrystal::OnMenuSetWavelength)
141  EVT_MENU(ID_DIFFSINGLECRYST_MENU_DATA_GRAPH, WXDiffractionSingleCrystal::OnMenuShowGraph)
142  EVT_UPDATE_UI(ID_CRYST_UPDATEUI, WXRefinableObj::OnUpdateUI)
143 END_EVENT_TABLE()
144 
145 WXDiffractionSingleCrystal::WXDiffractionSingleCrystal(wxWindow *parent,
146  DiffractionDataSingleCrystal* data):
147 WXRefinableObj(parent,data),mpData(data),mpGraph(0),mGrapIdObs(0),mGrapIdCalc(0)
148 {
149  VFN_DEBUG_MESSAGE("WXDiffractionSingleCrystal::WXDiffractionSingleCrystal()",6)
150  mpWXTitle->SetForegroundColour(wxColour(255,0,0));
151  mpWXTitle->SetSize(400,-1);
152  // Menu
153  mpMenuBar->AddMenu("File",ID_REFOBJ_MENU_OBJ);
154  //:TODO: reactivate & test those menus
155  //mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_REFOBJ_MENU_OBJ_SAVE,"Save");
156  //mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_REFOBJ_MENU_OBJ_LOAD,"Load");
157  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_SAVEHKLIOBSICALC,
158  "Save HKL Iobs Icalc (text)");
159  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_SAVEHKLFCALC,
160  "Save HKL Fcalc (text)");
161  mpMenuBar->GetMenu(ID_REFOBJ_MENU_OBJ).AppendSeparator();
162  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_SIMULATE,
163  "Simulation mode (generate HKL list)");
164  mpMenuBar->GetMenu(ID_REFOBJ_MENU_OBJ).AppendSeparator();
165  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBS,
166  "Import HKL Iobs");
167  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSSIGMA,
168  "Import HKL Iobs Sigma (space or tab-separated)");
169  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_IMPORT_SHELXHKLF4,
170  "Import HKL Iobs Sigma (HKLF 4 Shelx format)");
171  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_IMPORT_CIF,
172  "Import CIF single crystal data");
173  //mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_IMPORT_JANAM91,
174  // "Import Jana M91");
175  mpMenuBar->AddMenuItem(ID_REFOBJ_MENU_OBJ,ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSGROUP,
176  "Import Reflections with group intensity");
177 
178  mpMenuBar->AddMenu("Radiation",ID_DIFFSINGLECRYST_MENU_WAVELENGTH);
179  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
180  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_NEUTRON,
181  "Neutron");
182  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
183  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_XRAY,
184  "X-Ray");
185  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
186  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_ELECTRON,
187  "Electron");
188  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
189  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET,
190  "Monochromatic Wavelength");
191  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
192  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AG,
193  "X-Ray Tube Ag Ka12");
194  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
195  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AGA1,
196  "X-Ray Tube Ag Ka1");
197  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
198  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MO,
199  "X-Ray Tube Mo Ka12");
200  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
201  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MOA1,
202  "X-Ray Tube Mo Ka1");
203  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
204  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CU,
205  "X-Ray Tube Cu Ka12");
206  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
207  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CUA1,
208  "X-Ray Tube Cu Ka1");
209  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
210  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FE,
211  "X-Ray Tube Fe Ka12");
212  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
213  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FEA1,
214  "X-Ray Tube Fe Ka1");
215  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
216  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CO,
217  "X-Ray Tube Co Ka12");
218  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
219  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_COA1,
220  "X-Ray Tube Co Ka1");
221  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
222  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CR,
223  "X-Ray Tube Cr Ka12");
224  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_WAVELENGTH,
225  ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CRA1,
226  "X-Ray Tube Cr Ka1");
227  //mpMenuBar->AddMenu("Compute",ID_CRYSTAL_MENU_DISPLAY);
228  // mpMenuBar->AddMenuItem(ID_CRYSTAL_MENU_DISPLAY,ID_DIFFSINGLECRYST_MENU_FITSCALE_R,
229  // "Fit Scale for R");
230  // mpMenuBar->AddMenuItem(ID_CRYSTAL_MENU_DISPLAY,ID_DIFFSINGLECRYST_MENU_FITSCALE_RW,
231  // "Fit Scale for Rw");
232  mpMenuBar->AddMenu("Data",ID_DIFFSINGLECRYST_MENU_DATA);
233  mpMenuBar->AddMenuItem(ID_DIFFSINGLECRYST_MENU_DATA,ID_DIFFSINGLECRYST_MENU_DATA_GRAPH,
234  "Show Graph");
235  //mpSizer->SetItemMinSize(mpMenuBar,
236  // mpMenuBar->GetSize().GetWidth(),
237  // mpMenuBar->GetSize().GetHeight());
238  //Radiation
239  mpSizer->Add(mpData->mRadiation.WXCreate(this),0);
240  mList.Add(mpData->mRadiation.WXGet());
241  // Crystal
242  mpFieldCrystal=new WXFieldChoice(this,ID_DIFFSINGLECRYST_CRYSTAL,"Crystal:",300);
243  mpSizer->Add(mpFieldCrystal,0,wxALIGN_LEFT);
244  mList.Add(mpFieldCrystal);
245  // Max Sin(theta/Lambda)
246  WXFieldPar<REAL> *maxSiThOvLa=
247  new WXFieldPar<REAL>(this,"Max Sin(theta)/lambda:",-1,&(mpData->mMaxSinThetaOvLambda));
248  mpSizer->Add(maxSiThOvLa,0,wxALIGN_LEFT);
249  mList.Add(maxSiThOvLa);
250  // Statistics
251  wxBoxSizer* pStats=new wxBoxSizer(wxHORIZONTAL);
252 
253  WXFieldPar<REAL> *pWXFieldChi2=new WXFieldPar<REAL>(this,"Chi^2",-1,&mChi2,100);
254  pStats->Add(pWXFieldChi2 ,0,wxALIGN_CENTER);
255  mList.Add(pWXFieldChi2);
256 
257  WXFieldPar<REAL> *pWXFieldGof=new WXFieldPar<REAL>(this,"GoF",-1,&mGoF,70);
258  pStats->Add(pWXFieldGof ,0,wxALIGN_CENTER);
259  mList.Add(pWXFieldGof);
260 
261  WXFieldPar<REAL> *pWXFieldRwp=new WXFieldPar<REAL>(this,"Rwp",-1,&mRwp,70);
262  pStats->Add(pWXFieldRwp ,0,wxALIGN_CENTER);
263  mList.Add(pWXFieldRwp);
264 
265  WXFieldPar<REAL> *pWXFieldRp=new WXFieldPar<REAL>(this,"Rp",-1,&mRp,70);
266  pStats->Add(pWXFieldRp ,0,wxALIGN_CENTER);
267  mList.Add(pWXFieldRp);
268 
269  mpSizer->Add(pStats);
270 
271  this->CrystUpdate(true);
272  VFN_DEBUG_MESSAGE("WXDiffractionSingleCrystal::WXDiffractionSingleCrystal():End",6)
273 }
274 
275 void WXDiffractionSingleCrystal::CrystUpdate(const bool uui,const bool lock)
276 {
277  VFN_DEBUG_ENTRY("WXDiffractionSingleCrystal::CrystUpdate()",6)
278  if(lock) mMutex.Lock();
279  WXCrystValidateAllUserInput();
280 
281  mChi2=mpData->GetChi2();
282  if(0==mpData->GetIobs().numElements()) mGoF=0;
283  else mGoF=mpData->GetChi2()/mpData->GetIobs().numElements();
284  mRwp=mpData->GetRw();
285  mRp=mpData->GetR();
286  if(mpGraph!=0)
287  {
288  const CrystVector_REAL *mpCalc=&(mpData->GetIcalc());
289  const CrystVector_REAL *mpObs =&(mpData->GetIobs());
290  const CrystVector_REAL *mpSinThetaOverLambda=&(mpData->GetSinThetaOverLambda());
291  const unsigned long nb=mpCalc->numElements();
292  mX .resize(nb);
293  mIobs .resize(nb);
294  mIcalc.resize(nb);
295  for(unsigned long i=0;i<nb;i++)
296  {
297  mX[i]=(*mpSinThetaOverLambda)(i)*2;//1/d
298  mIobs[i] =(*mpObs)(i);
299  mIcalc[i]=(*mpCalc)(i);
300  }
301  }
302  if(lock) mMutex.Unlock();
303  this->WXRefinableObj::CrystUpdate(uui,lock);
304  VFN_DEBUG_EXIT("WXDiffractionSingleCrystal::CrystUpdate()",6)
305 }
306 
307 void WXDiffractionSingleCrystal::NotifyDeleteGraph()
308 {
309  mpGraph=0;
310 }
311 
312 void WXDiffractionSingleCrystal::OnMenuSimulate(wxCommandEvent & WXUNUSED(event))
313 {
314  WXCrystValidateAllUserInput();
315  double theta;
316  {
317  wxTextEntryDialog dialog(this,_T("Theta Max"),
318  _T("Enter maximum Theta (degrees)"),_T("50"),wxOK | wxCANCEL);
319  dialog.SetTextValidator(wxTextValidator(wxFILTER_NUMERIC));
320  if(wxID_OK!=dialog.ShowModal())
321  {
322  VFN_DEBUG_EXIT("WXDiffractionSingleCrystal::OnMenuSimulate():Cancelled",6)
323  return;
324  }
325  dialog.GetValue().ToDouble(&theta);
326  }
327  wxString choices[2];
328  choices[0]=_T("all reflections (keep Friedel&Bijvoet mates)");
329  choices[1]=_T("only unique reflections");
330  wxSingleChoiceDialog dialog(this,_T("Choose method"),
331  _T("Choose method for Reflection generation"),
332  2,choices,(void **)NULL,wxOK | wxCANCEL);
333  if(wxID_OK!=dialog.ShowModal()) return;
334  const int choice=dialog.GetSelection();
335  if(0==choice) mpData->GenHKLFullSpace(theta*DEG2RAD,false);
336  else mpData->GenHKLFullSpace(theta*DEG2RAD,true);
337 }
338 void WXDiffractionSingleCrystal::OnMenuImport(wxCommandEvent & event)
339 {
340  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBS)
341  {
342  wxFileDialog open(this,_T("Choose file to import from"),
343  _T(""),_T(""),_T("*.*"),wxFD_OPEN | wxFD_FILE_MUST_EXIST);
344  if(open.ShowModal() != wxID_OK) return;
345  long nb=0;
346  {
347  wxTextEntryDialog dialog(this,_T("Number of reflections"),
348  _T("Enter The number of reflections to import"),_T("50"),
349  wxOK | wxCANCEL);
350  dialog.SetTextValidator(wxTextValidator(wxFILTER_DIGITS));
351  if(wxID_OK!=dialog.ShowModal())
352  {
353  VFN_DEBUG_EXIT("WXDiffractionSingleCrystal))OnMenuImport())Cancelled",6)
354  return;
355  }
356  dialog.GetValue().ToLong(&nb);
357  }
358  mpData->ImportHklIobs(string(open.GetPath().ToAscii()),nb);
359  mpData->UpdateDisplay();
360  return;
361  }
362  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSSIGMA)
363  {
364  wxFileDialog open(this,_T("Choose file to import from"),
365  _T(""),_T(""),_T("*.*"),wxFD_OPEN | wxFD_FILE_MUST_EXIST);
366  if(open.ShowModal() != wxID_OK) return;
367  long nb=0;
368  {
369  wxTextEntryDialog dialog(this,_T("Number of reflections"),
370  _T("Enter The number of reflections to import"),_T("50"),
371  wxOK | wxCANCEL);
372  dialog.SetTextValidator(wxTextValidator(wxFILTER_DIGITS));
373  if(wxID_OK!=dialog.ShowModal())
374  {
375  VFN_DEBUG_EXIT("WXDiffractionSingleCrystal))OnMenuImport())Cancelled",6)
376  return;
377  }
378  dialog.GetValue().ToLong(&nb);
379  }
380  mpData->ImportHklIobsSigma(string(open.GetPath().ToAscii()),nb);
381  mpData->UpdateDisplay();
382  return;
383  }
384  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_IMPORT_SHELXHKLF4)
385  {
386  wxFileDialog open(this,_T("Choose Shelx file to import from"),
387  _T(""),_T(""),_T("*.hkl"),wxFD_OPEN | wxFD_FILE_MUST_EXIST);
388  if(open.ShowModal() != wxID_OK) return;
389  mpData->ImportShelxHKLF4(string(open.GetPath().ToAscii()));
390  mpData->UpdateDisplay();
391  return;
392  }
393  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_IMPORT_CIF)
394  {
395  wxFileDialog open(this,_T("Choose CIF file to import from"),
396  _T(""),_T(""),_T("*.cif"),wxFD_OPEN | wxFD_FILE_MUST_EXIST);
397  if(open.ShowModal() != wxID_OK) return;
398  mpData->ImportCIF(string(open.GetPath().ToAscii()));
399  mpData->UpdateDisplay();
400  return;
401  }
402  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_IMPORT_HKLIOBSGROUP)
403  {
404  wxFileDialog open(this,_T("Choose data file"),
405  _T(""),_T(""),_T("*.*"),wxFD_OPEN | wxFD_FILE_MUST_EXIST);
406  if(open.ShowModal() != wxID_OK) return;
407  mpData->ImportHklIobsGroup(string(open.GetPath().ToAscii()));
408  mpData->UpdateDisplay();
409  return;
410  }
411  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_IMPORT_JANAM91)
412  {
413  wxFileDialog open(this,_T("Choose data file"),
414  _T(""),_T(""),_T("*.*"),wxFD_OPEN | wxFD_FILE_MUST_EXIST);
415  if(open.ShowModal() != wxID_OK) return;
416  mpData->ImportHklIobsSigmaJanaM91(string(open.GetPath().ToAscii()));
417  mpData->UpdateDisplay();
418  return;
419  }
420 }
421 void WXDiffractionSingleCrystal::OnMenuSaveHKLIobsIcalc(wxCommandEvent & WXUNUSED(event))
422 {
423  VFN_DEBUG_MESSAGE("WXDiffractionSingleCrystal::OnMenuSaveHKLIobsIcalc()",6)
424  WXCrystValidateAllUserInput();
425  wxFileDialog save(this,_T("Choose a file"),_T(""),_T(""),_T("*.txt"),wxFD_SAVE | wxFD_OVERWRITE_PROMPT);
426  if(save.ShowModal() != wxID_OK) return;
427  mpData->SaveHKLIobsIcalc(string(save.GetPath().ToAscii()));
428 }
429 void WXDiffractionSingleCrystal::OnMenuSaveHKLFcalc(wxCommandEvent & WXUNUSED(event))
430 {
431  VFN_DEBUG_MESSAGE("WXDiffractionSingleCrystal::OnMenuSaveHKLFcalc()",6)
432  WXCrystValidateAllUserInput();
433  wxFileDialog save(this,_T("Choose a file"),_T(""),_T(""),_T("*.txt"),wxFD_SAVE | wxFD_OVERWRITE_PROMPT);
434  if(save.ShowModal() != wxID_OK) return;
435  ofstream os(save.GetPath().ToAscii());
436  mpData->PrintFhklCalcDetail(os);
437  os.close();
438  mpData->GetCrystal().GetScatteringComponentList().Print();
439 }
440 void WXDiffractionSingleCrystal::OnMenuSetWavelength(wxCommandEvent &event)
441 {
442  WXCrystValidateAllUserInput();
443  //:TODO: Use wxRadiation instead
444  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_XRAY)
445  mpData->SetRadiationType(RAD_XRAY);
446  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_NEUTRON)
447  mpData->SetRadiationType(RAD_NEUTRON);
448  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_ELECTRON)
449  mpData->SetRadiationType(RAD_ELECTRON);
450  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET)
451  {
452  double lambda;
453  wxTextEntryDialog dialog(this,_T("new Wavelength)"),
454  _T("Enter new Wavelength (Angstroems)"),_T("1"),wxOK | wxCANCEL);
455  dialog.SetTextValidator(wxTextValidator(wxFILTER_NUMERIC));
456  if(wxID_OK!=dialog.ShowModal())
457  {
458  VFN_DEBUG_EXIT("WXDiffractionSingleCrystal))OnMenuSetWavelength())Monochromatic)Cancelled",6)
459  return;
460  }
461  dialog.GetValue().ToDouble(&lambda);
462  mpData->SetWavelength(lambda);
463  }
464  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AG)
465  mpData->SetWavelength("Ag");
466  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MO)
467  mpData->SetWavelength("Mo");
468  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CU)
469  mpData->SetWavelength("Cu");
470  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FE)
471  mpData->SetWavelength("Fe");
472  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CO)
473  mpData->SetWavelength("Co");
474  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CR)
475  mpData->SetWavelength("Cr");
476  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_AGA1)
477  mpData->SetWavelength("AgA1");
478  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_MOA1)
479  mpData->SetWavelength("MoA1");
480  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CUA1)
481  mpData->SetWavelength("CuA1");
482  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_FEA1)
483  mpData->SetWavelength("FeA1");
484  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_COA1)
485  mpData->SetWavelength("CoA1");
486  if(event.GetId()== ID_DIFFSINGLECRYST_MENU_WAVELENGTH_SET_CRA1)
487  mpData->SetWavelength("CrA1");
488  this->CrystUpdate(true,true);
489 }
490 
491 void WXDiffractionSingleCrystal::OnMenuShowGraph(wxCommandEvent &event)
492 {
493  VFN_DEBUG_MESSAGE("WXDiffractionSingleCrystal::OnMenuShowGraph()"<<mpGraph,6)
494  if(mpGraph!=0) return;
495  if(mpData->GetNbRefl()<=0) return;
496  WXCrystValidateAllUserInput();
497  std::string s=mpData->GetName();
498  if(s.size()==0) s=mpData->GetCrystal().GetName();
499  s="Single Crystal data:"+s;
500  wxFrame *frame= new wxFrame(this,-1,wxString::FromAscii(s.c_str()),
501  wxDefaultPosition, wxSize(500, 300), wxCLOSE_BOX | wxRESIZE_BORDER | wxCAPTION | wxMINIMIZE_BOX | wxMAXIMIZE_BOX);//wxFRAME_FLOAT_ON_PARENT
502  frame->CreateStatusBar(1);
503  mpGraph = new WXDiffractionSingleCrystalGraph(frame,this);
504  mpGraph->SetXLabel(_T("1/d (A)"));
505  mpGraph->SetYLabel(_T("Intensity"));
506  mGrapIdObs =mpGraph->AddGraph("Iobs");
507  mGrapIdCalc=mpGraph->AddGraph("Icalc");
508 
509  wxSizer *ps=new wxBoxSizer(wxHORIZONTAL);
510  ps->Add(mpGraph,1,wxEXPAND);
511  frame->SetSizer(ps);
512  frame->SetAutoLayout(true);
513 
514  //frame->CreateStatusBar(2);
515  frame->Show(true);
516  frame->Raise();
517  this->CrystUpdate(true);
518 }
519 
520 void WXDiffractionSingleCrystal::OnChangeCrystal(wxCommandEvent & WXUNUSED(event))
521 {
522  VFN_DEBUG_MESSAGE("WXDiffractionSingleCrystal::OnChangeCrystal()",6)
523  WXCrystValidateAllUserInput();
524  int choice;
525  Crystal *cryst=dynamic_cast<Crystal*>
526  (WXDialogChooseFromRegistry(gCrystalRegistry,(wxWindow*)this,
527  "Choose a Crystal Structure:",choice));
528  if(0==cryst) return;
529  mpData->SetCrystal(*cryst);
530  this->CrystUpdate(true,true);
531 }
532 void WXDiffractionSingleCrystal::UpdateUI(const bool lock)
533 {
534  if(lock) mMutex.Lock();
535  if(mpData->HasCrystal()) mpFieldCrystal->SetValue(mpData->GetCrystal().GetName());
536  if(mpGraph!=0)
537  {
538  mpGraph->SetGraphData(mGrapIdObs,mX,mIobs);
539  mpGraph->SetGraphData(mGrapIdCalc,mX,mIcalc);
540  mpGraph->UpdateDisplay();
541  }
542  this->WXRefinableObj::UpdateUI(false);
543  if(lock) mMutex.Unlock();
544 }
545 
546 }//namespace
ObjCryst
The namespace which includes all objects (crystallographic and algorithmic) in ObjCryst++.
Definition: doc-main.h:25
ObjCryst::WXCrystValidateAllUserInput
void WXCrystValidateAllUserInput()
This function validates all user input (in a WXField) not yet taken into account, if needs be.
Definition: wxCryst.cpp:258
ObjCryst::gCrystalRegistry
ObjRegistry< Crystal > gCrystalRegistry("List of all Crystals")
Global registry for all Crystal objects.
Definition: Crystal.h:669
ObjCryst::WXDialogChooseFromRegistry
T * WXDialogChooseFromRegistry(ObjRegistry< T > &reg, wxWindow *parent, const string &message, int &choice)
This function allows to pick up one object in a registry.
Definition: wxRefinableObj.cpp:449
ObjCryst::DiffractionDataSingleCrystal::ImportHklIobsSigmaJanaM91
void ImportHklIobsSigmaJanaM91(const string &fileName)
Import h,k,l,I,Sigma from a Jana98 '*.m91' file.
Definition: DiffractionDataSingleCrystal.cpp:458
ObjCryst::DiffractionDataSingleCrystal::SetRadiationType
virtual void SetRadiationType(const RadiationType radiation)
Set : neutron or x-ray experiment ? Wavelength ?
Definition: DiffractionDataSingleCrystal.cpp:1065
ObjCryst::DiffractionDataSingleCrystal::ImportShelxHKLF4
void ImportShelxHKLF4(const string &fileName)
Import h,k,l,I,Sigma from a file using shelx HKLF 4 format.
Definition: DiffractionDataSingleCrystal.cpp:359
ObjCryst::DiffractionDataSingleCrystal::ImportCIF
void ImportCIF(const string &fileName)
Import diffraction data from a CIF file.
Definition: DiffractionDataSingleCrystal.cpp:438
ObjCryst::DiffractionDataSingleCrystal::ImportHklIobsGroup
void ImportHklIobsGroup(const string &fileName, const unsigned int skipLines=0)
Import h,k,l and grouped intensities from a file.
Definition: DiffractionDataSingleCrystal.cpp:539
ObjCryst::ScatteringData::HasCrystal
bool HasCrystal() const
Has a Crystal structure associated yet ?
Definition: ScatteringData.cpp:671
ObjCryst::ScatteringData::GetCrystal
const Crystal & GetCrystal() const
Const access to the data's crystal.
Definition: ScatteringData.cpp:667
ObjCryst::RefinableObj::GetName
virtual const string & GetName() const
Name of the object.
Definition: RefinableObj.cpp:1288
ObjCryst::RefinableObj::UpdateDisplay
virtual void UpdateDisplay() const
If there is an interface, this should be automatically be called each time there is a 'new,...
Definition: RefinableObj.cpp:1986
ObjCryst::WXCrystObjBasic::mMutex
CrystMutex mMutex
Mutex used to lock data when preparing to update the UI in non-main thread.
Definition: wxCryst.h:189
ObjCryst::WXCrystObj::OnToggleCollapse
void OnToggleCollapse(wxCommandEvent &WXUNUSED(event))
Only display the title, and collapse everything else.
Definition: wxCryst.cpp:818
ObjCryst::WXFieldChoice::SetValue
void SetValue(const string &)
Used by the owner to change the name of the choice.
Definition: wxCryst.cpp:764
ObjCryst::WXDiffractionSingleCrystal
WX Class for DiffractionDataSingleCrystal objects.
Definition: wxDiffractionSingleCrystal.h:34
ObjCryst::WXDiffractionSingleCrystal::mIobs
valarray< float > mIobs
Copy of the data for graph display.
Definition: wxDiffractionSingleCrystal.h:60
ObjCryst::WXDiffractionSingleCrystal::UpdateUI
virtual void UpdateUI(const bool mutexlock=false)
Update the User Interface, if necessary.
Definition: wxDiffractionSingleCrystal.cpp:532
ObjCryst::WXDiffractionSingleCrystal::NotifyDeleteGraph
void NotifyDeleteGraph()
For the mpGraph to tell its owner it was deleted.
Definition: wxDiffractionSingleCrystal.cpp:307
ObjCryst::WXDiffractionSingleCrystal::CrystUpdate
virtual void CrystUpdate(const bool updateUI=false, const bool mutexlock=false)
Get new values to be displayed from the underlying object, and raise flag if an UI update is necessar...
Definition: wxDiffractionSingleCrystal.cpp:275
ObjCryst::WXRefinableObj::CrystUpdate
virtual void CrystUpdate(const bool updateUI=false, const bool mutexlock=false)
Get new values to be displayed from the underlying object, and raise flag if an UI update is necessar...
Definition: wxRefinableObj.cpp:621
ObjCryst::WXRefinableObj::UpdateUI
virtual void UpdateUI(const bool mutexlock=false)
Update the User Interface, if necessary.
Definition: wxRefinableObj.cpp:712