1 ///////////////////////////////////////////////////////////////////////////// 2 // Name: inputbuilder.h 3 // Purpose: 4 // Author: Brett Bode 5 // Modified by: 6 // Created: Mon 12 Jun 2006 09:37:31 AM CDT 7 // RCS-ID: 8 // Copyright: (c) 2006 Iowa State University 9 // Licence: 10 ///////////////////////////////////////////////////////////////////////////// 11 12 #ifndef _INPUTBUILDER_H_ 13 #define _INPUTBUILDER_H_ 14 15 #if defined(__GNUG__) && !defined(NO_GCC_PRAGMA) 16 #pragma interface "inputbuilder.h" 17 #endif 18 19 /*! 20 * Includes 21 */ 22 23 ////@begin includes 24 #include "wx/frame.h" 25 #include "wx/listbook.h" 26 #include "wx/grid.h" 27 #include "wx/spinctrl.h" 28 ////@end includes 29 30 #include "wxUglyChoice.h" 31 #include "InputData.h" 32 33 /*! 34 * Forward declarations 35 */ 36 37 ////@begin forward declarations 38 class wxListbook; 39 class wxUglyChoice; 40 class wxBoxSizer; 41 class wxGrid; 42 class wxSpinCtrl; 43 ////@end forward declarations 44 45 /*! 46 * Control identifiers 47 */ 48 49 ////@begin control identifiers 50 #define ID_INPUTBUILDERWINDOW 10071 51 #define ID_PANEL6 10230 52 #define ID_IBNOTEBOOK 10072 53 #define ID_IBBASISPANEL 10091 54 #define ID_BASIS_CHOICE 10098 55 #define ID_ECPT_CHOICE 10099 56 #define ID_NUMD_CHOICE 10100 57 #define ID_NUMF_CHOICE 10101 58 #define ID_NUMP_CHOICE 10102 59 #define ID_POLAR_CHOICE 10103 60 #define ID_DIFFL_CHECKBOX 10104 61 #define ID_DIFFS_CHECKBOX 10105 62 #define ID_SPHERE_CHECK 10256 63 #define ID_IBCONTROLPANEL 10092 64 #define ID_RUN_CHOICE 10106 65 #define ID_SCF_CHOICE 10107 66 #define ID_LOCAL_CHOICE 10108 67 #define ID_MCHARGE_TEXTCTRL 10109 68 #define ID_MULT_TEXTCTRL 10110 69 #define ID_EXE_CHOICE 10111 70 #define ID_MAXIT_TEXTCTRL 10112 71 #define ID_MP2_CHECKBOX 10113 72 #define ID_DFT_CHECKBOX 10114 73 #define ID_CI_CHOICE 10115 74 #define ID_CC_CHOICE 10116 75 #define ID_IBDATAPANEL 10093 76 #define ID_TITLE_TEXTCTRL 10117 77 #define ID_COORD_CHOICE 10118 78 #define ID_UNIT_CHOICE 10119 79 #define ID_ZMAT_VARS_TEXT 10123 80 #define ID_POINTGROUP_CHOICE 10120 81 #define ID_ORDER_CHOICE 10121 82 #define ID_SYMMETRY_CHECKBOX 10122 83 #define ID_IBSYSTEMPANEL 10094 84 #define ID_TIMELIMIT_TEXT 10237 85 #define ID_TIMELIMITUNITS_CHOICE 10125 86 #define ID_MEMORY_TEXT 10164 87 #define ID_MEMORYUNITS_CHOICE 10127 88 #define ID_MEMDDI_EDIT 10242 89 #define ID_MEMDDICHOICE 10000 90 #define ID_DIAGONALIZATION_CHOICE 10128 91 #define ID_CORE_CHECKBOX 10129 92 #define ID_PLBALANCE_RADIOBOX 10130 93 #define ID_EXTERNDATAREP_CHECKBOX 10131 94 #define ID_PARALL_CHECK 10243 95 #define ID_GVBPANEL 10002 96 #define ID_GVB_NCOEDIT 10003 97 #define ID_GVB_PAIRSEDIT 10004 98 #define ID_GVB_NSETOEDIT 10005 99 #define ID_GVB_NOEDIT 10006 100 #define ID_IBDFTPANEL 10181 101 #define ID_DFTMETHOD_CHOICE 10183 102 #define ID_GRID_FUNCTIONAL_CHOICE 10184 103 #define ID_GRIDFREE_FUNCTIONAL_CHOICE 10185 104 #define ID_FMOPANE 10265 105 #define ID_FMOACTIVECHECK 10267 106 #define ID_FMOFRAGCOUNT 10266 107 #define ID_FMOLIST 10268 108 #define ID_FMOFRAGBUTTON 10269 109 #define ID_IBMOGUESSPANEL 10095 110 #define ID_INITGUESS_CHOICE 10132 111 #define ID_MOGUESS_VECSOURCE_CHOICE 10124 112 #define ID_MOGUESS_VECORBCOUNT_TEXT 10238 113 #define ID_PRINTINITGUESS_CHECKBOX 10133 114 #define ID_ROTORBITALS_CHECKBOX 10134 115 #define ID_IBHESSOPTSPANEL 10144 116 #define ID_HESSMETHOD_RADIO 10145 117 #define ID_FORCEDISPLACE_EDIT 10151 118 #define ID_HESSDOUBLEDIFFCHECK 10146 119 #define ID_HESSPURIFYCHECK 10147 120 #define ID_HESSPRTINTFC_CHECK 10148 121 #define ID_HESSVIBANL_CHECK 10149 122 #define ID_HESSFREQSCALE_EDIT 10150 123 #define ID_IBMISCPANEL 10096 124 #define ID_MOLPLT_CHECK 10136 125 #define ID_PLTORB_CHECK 10137 126 #define ID_AIMPAC_CHECK 10138 127 #define ID_RPAC_CHECK 10139 128 #define ID_MISC_PROG_RADIO 10135 129 #define ID_IBMP2PANEL 10182 130 #define ID_MP2_CORE_EDIT 10185 131 #define ID_MP2MEM_EDIT 10186 132 #define ID_MP2INTCUTOFF_EDIT 10187 133 #define ID_LMOMP2_CHECK 10188 134 #define ID_MP2PROP_CHECK 10241 135 #define ID_MP2TRANS_RADIO 10189 136 #define ID_MP2AOSTORAGE_RADIO 10190 137 #define ID_IBSCBOPTSPANEL 10097 138 #define ID_DIRECTSCF_CHECK 10140 139 #define ID_FDIFF_CHECK 10141 140 #define ID_UHF_NO_CHECK 10142 141 #define ID_SCF_CONV_SPIN 10126 142 #define ID_IBSTATPOINTPANEL 10152 143 #define ID_MAXSTEPCOUNT_EDIT 10153 144 #define ID_GRADCONVCRITERIA_EDIT 10154 145 #define ID_OPTMETHOD_CHOICE 10155 146 #define ID_INITSTEPSIZE_EDIT 10159 147 #define ID_MINSTEPSIZE_EDIT 10160 148 #define ID_MAXSTEPSIZE_CHECK 10161 149 #define ID_UPDATESTEPSIZE_CHECK 10157 150 #define ID_STATPT_CHECK 10158 151 #define ID_STATPT_JUMP_EDIT 10239 152 #define ID_INIT_HESS_RADIO 10162 153 #define ID_HESS_RECALC_EDIT 10163 154 #define ID_STATPT_MODE_EDIT 10240 155 #define ID_PRINTORBS_CHECK 10156 156 #define ID_HESSEND_CHECK 10264 157 #define ID_SUMMARYPANEL 10229 158 #define ID_SUMMARY_TITLE 10231 159 #define ID_SUMMARY_BASISSET 10232 160 #define ID_SUMMARY_SCFTYPE 10233 161 #define ID_SUMMARY_RUNTYPE 10234 162 #define ID_SUMMARY_PG 10235 163 #define ID_SUMMARY_ELEC 10236 164 #define ID_DEFAULTSBUTTON 10228 165 #define ID_REVERTBUTTON 10090 166 #define ID_WRITEFILEBUTTON 10073 167 #define ID_WRITE_EDIT_BUTTON 10074 168 #define ID_ADVANCEDBUTTON 10270 169 #define SYMBOL_INPUTBUILDERWINDOW_STYLE wxCAPTION|wxSYSTEM_MENU|wxCLOSE_BOX|wxTAB_TRAVERSAL 170 #define SYMBOL_INPUTBUILDERWINDOW_TITLE _("Input Builder") 171 #define SYMBOL_INPUTBUILDERWINDOW_IDNAME ID_INPUTBUILDERWINDOW 172 #define SYMBOL_INPUTBUILDERWINDOW_SIZE wxDefaultSize 173 #define SYMBOL_INPUTBUILDERWINDOW_POSITION wxDefaultPosition 174 ////@end control identifiers 175 #define ID_ENQUEUEBUTTON 10273 176 177 178 enum { 179 BASIS_PANE, 180 CONTROL_PANE, 181 DATA_PANE, 182 SYSTEM_PANE, 183 GVB_PANE, 184 DFT_PANE, 185 FMO_Pane, 186 MOGUESS_PANE, 187 HESSOPTS_PANE, 188 MISCPREFS_PANE, 189 MP2OPTS_PANE, 190 SCFOPTS_PANE, 191 STATPOINT_PANE, 192 SUMMARY_PANE, 193 NUM_PANES 194 }; 195 196 197 /*! 198 * Compatibility 199 */ 200 201 #ifndef wxCLOSE_BOX 202 #define wxCLOSE_BOX 0x1000 203 #endif 204 205 /*! 206 * InputBuilderWindow class declaration 207 */ 208 209 class InputBuilderWindow: public wxFrame 210 { 211 DECLARE_CLASS( InputBuilderWindow ) 212 DECLARE_EVENT_TABLE() 213 214 public: 215 /// Constructors 216 InputBuilderWindow( ); 217 InputBuilderWindow( wxWindow* parent, wxWindowID id = SYMBOL_INPUTBUILDERWINDOW_IDNAME, const wxString& caption = SYMBOL_INPUTBUILDERWINDOW_TITLE, const wxPoint& pos = SYMBOL_INPUTBUILDERWINDOW_POSITION, const wxSize& size = SYMBOL_INPUTBUILDERWINDOW_SIZE, long style = SYMBOL_INPUTBUILDERWINDOW_STYLE ); 218 219 ~InputBuilderWindow(); 220 221 bool Create( wxWindow* parent, wxWindowID id = SYMBOL_INPUTBUILDERWINDOW_IDNAME, const wxString& caption = SYMBOL_INPUTBUILDERWINDOW_TITLE, const wxPoint& pos = SYMBOL_INPUTBUILDERWINDOW_POSITION, const wxSize& size = SYMBOL_INPUTBUILDERWINDOW_SIZE, long style = SYMBOL_INPUTBUILDERWINDOW_STYLE ); 222 223 /// Creates the controls and sizers 224 void CreateControls(); 225 226 /// Saves the temporary data back to the main data structure 227 void SaveData(void) const; 228 229 bool ShowBasis() const; 230 bool ShowStatPoint() const; 231 bool ShowMP2Opts() const; 232 bool ShowHessOpts() const; 233 bool ShowSCFOpts() const; 234 235 ////@begin InputBuilderWindow event handler declarations 236 237 /// wxEVT_CLOSE_WINDOW event handler for ID_INPUTBUILDERWINDOW 238 void OnCloseWindow( wxCloseEvent& event ); 239 240 /// wxEVT_COMMAND_LISTBOOK_PAGE_CHANGED event handler for ID_IBNOTEBOOK 241 void OnIblistbookPageChanged( wxListbookEvent& event ); 242 243 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_BASIS_CHOICE 244 void OnBasisChoiceSelected( wxCommandEvent& event ); 245 246 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_ECPT_CHOICE 247 void OnEcptChoiceSelected( wxCommandEvent& event ); 248 249 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_NUMD_CHOICE 250 void OnNumdChoiceSelected( wxCommandEvent& event ); 251 252 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_NUMF_CHOICE 253 void OnNumfChoiceSelected( wxCommandEvent& event ); 254 255 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_NUMP_CHOICE 256 void OnNumpChoiceSelected( wxCommandEvent& event ); 257 258 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_POLAR_CHOICE 259 void OnPolarChoiceSelected( wxCommandEvent& event ); 260 261 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_DIFFL_CHECKBOX 262 void OnDifflCheckboxClick( wxCommandEvent& event ); 263 264 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_DIFFS_CHECKBOX 265 void OnDiffsCheckboxClick( wxCommandEvent& event ); 266 267 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_SPHERE_CHECK 268 void OnSphereCheckClick( wxCommandEvent& event ); 269 270 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_RUN_CHOICE 271 void OnRunChoiceSelected( wxCommandEvent& event ); 272 273 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_SCF_CHOICE 274 void OnScfChoiceSelected( wxCommandEvent& event ); 275 276 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_LOCAL_CHOICE 277 void OnLocalChoiceSelected( wxCommandEvent& event ); 278 279 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MCHARGE_TEXTCTRL 280 void OnMchargeTextctrlUpdated( wxCommandEvent& event ); 281 282 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MULT_TEXTCTRL 283 void OnMultTextctrlUpdated( wxCommandEvent& event ); 284 285 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_EXE_CHOICE 286 void OnExeChoiceSelected( wxCommandEvent& event ); 287 288 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MAXIT_TEXTCTRL 289 void OnMaxitTextctrlUpdated( wxCommandEvent& event ); 290 291 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_MP2_CHECKBOX 292 void OnMp2CheckboxClick( wxCommandEvent& event ); 293 294 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_DFT_CHECKBOX 295 void OnDftCheckboxClick( wxCommandEvent& event ); 296 297 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_CI_CHOICE 298 void OnCiChoiceSelected( wxCommandEvent& event ); 299 300 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_CC_CHOICE 301 void OnCcChoiceSelected( wxCommandEvent& event ); 302 303 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_TITLE_TEXTCTRL 304 void OnTitleTextctrlUpdated( wxCommandEvent& event ); 305 306 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_COORD_CHOICE 307 void OnCoordChoiceSelected( wxCommandEvent& event ); 308 309 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_UNIT_CHOICE 310 void OnUnitChoiceSelected( wxCommandEvent& event ); 311 312 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_ZMAT_VARS_TEXT 313 void OnZmatVarsTextUpdated( wxCommandEvent& event ); 314 315 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_POINTGROUP_CHOICE 316 void OnPointgroupChoiceSelected( wxCommandEvent& event ); 317 318 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_ORDER_CHOICE 319 void OnOrderChoiceSelected( wxCommandEvent& event ); 320 321 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_SYMMETRY_CHECKBOX 322 void OnSymmetryCheckboxClick( wxCommandEvent& event ); 323 324 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_TIMELIMIT_TEXT 325 void OnTimelimitTextUpdated( wxCommandEvent& event ); 326 327 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_TIMELIMITUNITS_CHOICE 328 void OnTimelimitunitsChoiceSelected( wxCommandEvent& event ); 329 330 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MEMORY_TEXT 331 void OnMemoryTextUpdated( wxCommandEvent& event ); 332 333 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_MEMORYUNITS_CHOICE 334 void OnMemoryunitsChoiceSelected( wxCommandEvent& event ); 335 336 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MEMDDI_EDIT 337 void OnMemddiEditUpdated( wxCommandEvent& event ); 338 339 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_MEMDDICHOICE 340 void OnMemddichoiceSelected( wxCommandEvent& event ); 341 342 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_DIAGONALIZATION_CHOICE 343 void OnDiagonalizationChoiceSelected( wxCommandEvent& event ); 344 345 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_CORE_CHECKBOX 346 void OnCoreCheckboxClick( wxCommandEvent& event ); 347 348 /// wxEVT_COMMAND_RADIOBOX_SELECTED event handler for ID_PLBALANCE_RADIOBOX 349 void OnPlbalanceRadioboxSelected( wxCommandEvent& event ); 350 351 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_EXTERNDATAREP_CHECKBOX 352 void OnExterndatarepCheckboxClick( wxCommandEvent& event ); 353 354 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_PARALL_CHECK 355 void OnParallCheckClick( wxCommandEvent& event ); 356 357 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_GVB_NCOEDIT 358 void OnGVBNCOEditTextUpdated( wxCommandEvent& event ); 359 360 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_GVB_PAIRSEDIT 361 void OnGVBPairsEditTextUpdated( wxCommandEvent& event ); 362 363 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_GVB_NSETOEDIT 364 void OnGVBNSetOeditTextUpdated( wxCommandEvent& event ); 365 366 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_GVB_NOEDIT 367 void OnGVBNOeditTextUpdated( wxCommandEvent& event ); 368 369 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_DFTMETHOD_CHOICE 370 void OnDftmethodChoiceSelected( wxCommandEvent& event ); 371 372 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_GRID_FUNCTIONAL_CHOICE 373 void OnGridFunctionalChoiceSelected( wxCommandEvent& event ); 374 375 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_GRIDFREE_FUNCTIONAL_CHOICE 376 void OnGridfreeFunctionalChoiceSelected( wxCommandEvent& event ); 377 378 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_FMOACTIVECHECK 379 void OnFMOActiveCheckClick( wxCommandEvent& event ); 380 381 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_FMOFRAGCOUNT 382 void OnFMOFragCountTextUpdated( wxCommandEvent& event ); 383 384 /// wxEVT_GRID_CELL_CHANGE event handler for ID_FMOLIST 385 void OnFMOFragIdCellChange( wxGridEvent& event ); 386 387 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for ID_FMOFRAGBUTTON 388 void OnFMOFragButtonClick( wxCommandEvent& event ); 389 390 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_INITGUESS_CHOICE 391 void OnInitguessChoiceSelected( wxCommandEvent& event ); 392 393 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_MOGUESS_VECSOURCE_CHOICE 394 void OnMoguessVecsourceChoiceSelected( wxCommandEvent& event ); 395 396 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MOGUESS_VECORBCOUNT_TEXT 397 void OnMoguessVecorbcountTextUpdated( wxCommandEvent& event ); 398 399 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_PRINTINITGUESS_CHECKBOX 400 void OnPrintinitguessCheckboxClick( wxCommandEvent& event ); 401 402 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_ROTORBITALS_CHECKBOX 403 void OnRotorbitalsCheckboxClick( wxCommandEvent& event ); 404 405 /// wxEVT_COMMAND_RADIOBOX_SELECTED event handler for ID_HESSMETHOD_RADIO 406 void OnHessmethodRadioSelected( wxCommandEvent& event ); 407 408 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_FORCEDISPLACE_EDIT 409 void OnForcedisplaceEditUpdated( wxCommandEvent& event ); 410 411 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_HESSDOUBLEDIFFCHECK 412 void OnHessdoublediffcheckClick( wxCommandEvent& event ); 413 414 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_HESSPURIFYCHECK 415 void OnHesspurifycheckClick( wxCommandEvent& event ); 416 417 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_HESSPRTINTFC_CHECK 418 void OnHessprtintfcCheckClick( wxCommandEvent& event ); 419 420 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_HESSVIBANL_CHECK 421 void OnHessvibanlCheckClick( wxCommandEvent& event ); 422 423 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_HESSFREQSCALE_EDIT 424 void OnHessfreqscaleEditUpdated( wxCommandEvent& event ); 425 426 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_MOLPLT_CHECK 427 void OnMolpltCheckClick( wxCommandEvent& event ); 428 429 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_PLTORB_CHECK 430 void OnPltorbCheckClick( wxCommandEvent& event ); 431 432 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_AIMPAC_CHECK 433 void OnAimpacCheckClick( wxCommandEvent& event ); 434 435 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_RPAC_CHECK 436 void OnRpacCheckClick( wxCommandEvent& event ); 437 438 /// wxEVT_COMMAND_RADIOBOX_SELECTED event handler for ID_MISC_PROG_RADIO 439 void OnMiscProgRadioSelected( wxCommandEvent& event ); 440 441 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MP2_CORE_EDIT 442 void OnMp2CoreEditUpdated( wxCommandEvent& event ); 443 444 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MP2MEM_EDIT 445 void OnMp2memEditUpdated( wxCommandEvent& event ); 446 447 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MP2INTCUTOFF_EDIT 448 void OnMp2intcutoffEditUpdated( wxCommandEvent& event ); 449 450 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_LMOMP2_CHECK 451 void OnLmomp2CheckClick( wxCommandEvent& event ); 452 453 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_MP2PROP_CHECK 454 void OnMp2propCheckClick( wxCommandEvent& event ); 455 456 /// wxEVT_COMMAND_RADIOBOX_SELECTED event handler for ID_MP2TRANS_RADIO 457 void OnMp2transRadioSelected( wxCommandEvent& event ); 458 459 /// wxEVT_COMMAND_RADIOBOX_SELECTED event handler for ID_MP2AOSTORAGE_RADIO 460 void OnMp2aostorageRadioSelected( wxCommandEvent& event ); 461 462 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_DIRECTSCF_CHECK 463 void OnDirectscfCheckClick( wxCommandEvent& event ); 464 465 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_FDIFF_CHECK 466 void OnFdiffCheckClick( wxCommandEvent& event ); 467 468 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_UHF_NO_CHECK 469 void OnUhfNoCheckClick( wxCommandEvent& event ); 470 471 /// wxEVT_COMMAND_SPINCTRL_UPDATED event handler for ID_SCF_CONV_SPIN 472 void OnScfConvSpinUpdated( wxSpinEvent& event ); 473 474 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MAXSTEPCOUNT_EDIT 475 void OnMaxstepcountEditUpdated( wxCommandEvent& event ); 476 477 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_GRADCONVCRITERIA_EDIT 478 void OnGradconvcriteriaEditUpdated( wxCommandEvent& event ); 479 480 /// wxEVT_COMMAND_CHOICE_SELECTED event handler for ID_OPTMETHOD_CHOICE 481 void OnOptmethodChoiceSelected( wxCommandEvent& event ); 482 483 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_INITSTEPSIZE_EDIT 484 void OnInitstepsizeEditUpdated( wxCommandEvent& event ); 485 486 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MINSTEPSIZE_EDIT 487 void OnMinstepsizeEditUpdated( wxCommandEvent& event ); 488 489 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_MAXSTEPSIZE_CHECK 490 void OnMaxstepsizeEditUpdated( wxCommandEvent& event ); 491 492 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_UPDATESTEPSIZE_CHECK 493 void OnUpdatestepsizeCheckClick( wxCommandEvent& event ); 494 495 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_STATPT_CHECK 496 void OnStatptCheckClick( wxCommandEvent& event ); 497 498 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_STATPT_JUMP_EDIT 499 void OnStatptJumpEditUpdated( wxCommandEvent& event ); 500 501 /// wxEVT_COMMAND_RADIOBOX_SELECTED event handler for ID_INIT_HESS_RADIO 502 void OnInitHessRadioSelected( wxCommandEvent& event ); 503 504 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_HESS_RECALC_EDIT 505 void OnHessRecalcEditUpdated( wxCommandEvent& event ); 506 507 /// wxEVT_COMMAND_TEXT_UPDATED event handler for ID_STATPT_MODE_EDIT 508 void OnStatptModeEditUpdated( wxCommandEvent& event ); 509 510 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_PRINTORBS_CHECK 511 void OnPrintorbsCheckClick( wxCommandEvent& event ); 512 513 /// wxEVT_COMMAND_CHECKBOX_CLICKED event handler for ID_HESSEND_CHECK 514 void OnHessendCheckClick( wxCommandEvent& event ); 515 516 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for ID_DEFAULTSBUTTON 517 void OnDefaultsbuttonClick( wxCommandEvent& event ); 518 519 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for ID_REVERTBUTTON 520 void OnRevertbuttonClick( wxCommandEvent& event ); 521 522 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for ID_WRITEFILEBUTTON 523 void OnWritefilebuttonClick( wxCommandEvent& event ); 524 525 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for ID_WRITE_EDIT_BUTTON 526 void OnWriteEditButtonClick( wxCommandEvent& event ); 527 528 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for ID_ADVANCEDBUTTON 529 void OnAdvancedButtonClicked( wxCommandEvent& event ); 530 531 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for wxID_CANCEL 532 void OnCancelClick( wxCommandEvent& event ); 533 534 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for wxID_OK 535 void OnOkClick( wxCommandEvent& event ); 536 537 ////@end InputBuilderWindow event handler declarations 538 539 /// Handler for when the window is raised, Stops running animations 540 void OnActivate(wxActivateEvent & event); 541 542 ////@begin InputBuilderWindow member function declarations 543 544 /// Retrieves bitmap resources 545 wxBitmap GetBitmapResource( const wxString& name ); 546 547 /// Retrieves icon resources 548 wxIcon GetIconResource( const wxString& name ); 549 ////@end InputBuilderWindow member function declarations 550 551 /// Should we show tooltips? 552 static bool ShowToolTips(); 553 554 /// Change the window title when the file name changes 555 void UpdateWindowTitle(void); 556 557 /// wxEVT_COMMAND_BUTTON_CLICKED event handler for ID_ENQUEUEBUTTON 558 void OnEnqueueButtonClick( wxCommandEvent& event ); 559 560 void SetupItems(); 561 void SetupBasisItems(); 562 void SetupControlItems(); 563 void SetupDataItems(); 564 void SetupSystemItems(); 565 void SetupGVBItems(); 566 void SetupDFTItems(); 567 void SetupFMOItems(); 568 void SetupMOGuessItems(); 569 void SetupHessOptsItems(); 570 void SetupMiscPrefsItems(); 571 void SetupMP2OptsItems(); 572 void SetupSCFOptsItems(); 573 void SetupStatPointItems(); 574 void SetupSummaryItems(); 575 576 void SetupPointGroupOrder(void); 577 ///Call when the frame or atoms in it have changed in case the input builder needs to update 578 void FrameChanged(void); 579 ////@begin InputBuilderWindow member variables 580 wxListbook* listBook; 581 wxUglyChoice* basisChoice; 582 wxStaticText* ecpTypeLabel; 583 wxUglyChoice* ecpTypeChoice; 584 wxUglyChoice* numDChoice; 585 wxUglyChoice* numFChoice; 586 wxUglyChoice* numPChoice; 587 wxStaticText* polarLabel; 588 wxUglyChoice* polarChoice; 589 wxCheckBox* diffuseLCheck; 590 wxCheckBox* diffuseSCheck; 591 wxCheckBox* spherHarmCheck; 592 wxUglyChoice* runChoice; 593 wxUglyChoice* scfChoice; 594 wxUglyChoice* localChoice; 595 wxTextCtrl* mchargeText; 596 wxTextCtrl* multText; 597 wxUglyChoice* exeChoice; 598 wxTextCtrl* scfIterText; 599 wxCheckBox* mp2Check; 600 wxCheckBox* dftCheck; 601 wxStaticText* ciLabel; 602 wxUglyChoice* ciChoice; 603 wxStaticText* ccLabel; 604 wxUglyChoice* ccChoice; 605 wxTextCtrl* titleText; 606 wxUglyChoice* coordTypeChoice; 607 wxUglyChoice* unitChoice; 608 wxTextCtrl* zmatrixVarsText; 609 wxUglyChoice* pointGroupChoice; 610 wxStaticText* paxisOrderText; 611 wxUglyChoice* paxisOrderChoice; 612 wxCheckBox* symmetryCheck; 613 wxTextCtrl* timeLimitText; 614 wxUglyChoice* timeLimitUnitChoice; 615 wxTextCtrl* memoryText; 616 wxUglyChoice* memoryUnitChoice; 617 wxTextCtrl* memddiText; 618 wxUglyChoice* memddiUnitChoice; 619 wxUglyChoice* diagChoice; 620 wxCheckBox* coreCheck; 621 wxRadioBox* plBalanceRadio; 622 wxCheckBox* externDataRepCheck; 623 wxCheckBox* mSGParallCheck; 624 wxTextCtrl* mGVB_NCOEdit; 625 wxTextCtrl* mGVB_PairsEdit; 626 wxTextCtrl* mGVB_NSETOEdit; 627 wxStaticText* mGVB_NOStatic; 628 wxTextCtrl* mGVB_NOEdit; 629 wxUglyChoice* dftMethodChoice; 630 wxBoxSizer* funcSizer; 631 wxUglyChoice* dftGridFuncChoice; 632 wxUglyChoice* dftGridFreeFuncChoice; 633 wxCheckBox* mFMOCheck; 634 wxTextCtrl* mNumFragsEdit; 635 wxGrid* mFMOFragList; 636 wxButton* mFMOGenFragsButton; 637 wxUglyChoice* initGuessChoice; 638 wxUglyChoice* mMOSourceChoice; 639 wxTextCtrl* mVecOrbCountText; 640 wxCheckBox* printInitGuessCheck; 641 wxCheckBox* rotOrbitalsCheck; 642 wxRadioBox* mHessMethodRadio; 643 wxTextCtrl* mHESSDisplaceEdit; 644 wxCheckBox* mHessDblDiffCheck; 645 wxCheckBox* mHessPurifyCheck; 646 wxCheckBox* mHessPrintIntFCCheck; 647 wxCheckBox* mHessVibAnlCheck; 648 wxTextCtrl* mHessFreqScaleEdit; 649 wxCheckBox* mMolPltCheck; 650 wxCheckBox* mPltOrbCheck; 651 wxCheckBox* aimpacCheck; 652 wxCheckBox* rpacCheck; 653 wxRadioBox* mMiscProgRadio; 654 wxTextCtrl* mMP2CoreEleEdit; 655 wxTextCtrl* mMP2MemEdit; 656 wxTextCtrl* mMP2IntCutoffEdit; 657 wxCheckBox* mLMOMP2Check; 658 wxCheckBox* mMP2PropCheck; 659 wxRadioBox* mMP2TransRadio; 660 wxRadioBox* mMP2AOStorageRadio; 661 wxCheckBox* mDirectSCFCheck; 662 wxCheckBox* mFDiffCheck; 663 wxCheckBox* mUHFNOCheck; 664 wxSpinCtrl* mSCFConvSpin; 665 wxTextCtrl* mMaxStepCountEdit; 666 wxTextCtrl* mGradConvEdit; 667 wxUglyChoice* mOptMethodChoice; 668 wxTextCtrl* mInitStepSizeEdit; 669 wxTextCtrl* mMinStepSizeEdit; 670 wxTextCtrl* mMaxStepSizeEdit; 671 wxCheckBox* mUpdateStepSizeCheck; 672 wxCheckBox* mIsStatPtCheck; 673 wxTextCtrl* mStatPtJumpSizeEdit; 674 wxRadioBox* mInitHessRadio; 675 wxTextCtrl* mHessRecalcEdit; 676 wxTextCtrl* mStatPtModeEdit; 677 wxCheckBox* mPrintOrbsCheck; 678 wxTextCtrl* mTitleText; 679 wxTextCtrl* mBasisSetText; 680 wxTextCtrl* mSCFTypeText; 681 wxTextCtrl* mRunTypeText; 682 wxTextCtrl* mPointGroupText; 683 wxTextCtrl* mElectronCorr; 684 wxButton* defaultsBtn; 685 wxButton* revertBtn; 686 wxButton* writeBtn; 687 wxButton* advanced_button; 688 ////@end InputBuilderWindow member variables 689 690 InputData * TmpInputRec; 691 wxBoxSizer *button_sizer; 692 //local data for FMO 693 std::vector<long> FMOFragmentIds; ///< Vector containing the FMO fragment mapping for each atom 694 695 wxWindow *tab[NUM_PANES]; 696 wxString tabText[NUM_PANES]; 697 bool visibleTab[NUM_PANES]; 698 699 void setPaneVisible(int pane, bool visible); 700 int getCurrentPane(); 701 int getPaneAtPosition(int pos); 702 703 void CheckBasisMenu(void); 704 }; 705 706 #endif 707 // _INPUTBUILDER_H_ 708