AutoDockTools.autostartCommands

212 """Base class for AutoGridStarter and AutoDockStarter, whose command structure is 213 very similar with a few differences such as programType, title for file browser, first letters of required parameter and log file extensions and the presence or absence of possible flags,etc """ 214 215

216 - def onAddCmdToViewer(self):

217 if self.vf.hasGui: 218 self.hostVal=Tkinter.IntVar() 219 self.macroVal=Tkinter.IntVar() 220 self.projectVal=Tkinter.IntVar()

221 222

223 - def __init__(self, program=None, dictObj=None, 224 ifdTitle="Run BaseClass", 225 browserPFTitle="baseclassPF", browserEXETitle='baseClass', 226 browserLOGTitle="baseLog", logType='.base', 227 pfType='.bpf', programType=None):

228 229 MVCommand.__init__(self) 230 self.program=program 231 self.programType=programType 232 self.dictObj = dictObj 233 self.ifdTitle=ifdTitle 234 self.browserPFTitle=browserPFTitle 235 self.browserEXETitle=browserEXETitle 236 self.browserLOGTitle=browserLOGTitle 237 self.logType=logType 238 self.pfType=pfType 239 self.qT='int' 240 self.command=None 241 self.RemoteCommand=None 242 self.nqeJobFile=None 243 self.Host=None 244 self.Exe=None 245 self.FlagStr="" 246 self.ParmFile=None 247 self.LogFile=None 248 self.Nice=20 249 # 250 self.localHost = socket.gethostname() 251 self.invalid=0 252 import AutoDockTools 253 self.hostDict=AutoDockTools.hostDict

254 255 256

257 - def guiCallback(self, event=None):

258 #AutoStarter: dict is only self.vf.gpo since autodock is handled separately 259 self.customizeGUI() 260 if not hasattr(self, 'form'): 261 if self.vf.hasGui: 262 #self.form = self.vf.getUserInput(self.ifd, scrolledFrame = 1, width = 1000, height = 300,modal=0, blocking=0) 263 self.form = self.vf.getUserInput(self.ifd, modal=0,blocking=0) 264 self.form.root.protocol('WM_DELETE_WINDOW',self.Close_cb) 265 self.topLevel = self.form.root 266 else: 267 ## from ViewerFramework.gui import InputForm 268 from mglutil.gui.InputForm.Tk.gui import InputForm 269 self.form = InputForm(self.vf.master,self.ifd,modal=0, blocking=0) 270 self.form.root.protocol('WM_DELETE_WINDOW',self.Close_cb) 271 self.topLevel = self.form.root 272 if self.dictObj: 273 self.dict=eval('self.vf.%s'%self.dictObj) 274 if hasattr(self.vf, 'hasGui') and hasattr(self.vf, self.dictObj) and len(self.dict.gpf_filename): 275 if self.paramFile.get()=='': 276 self.paramFile.set(self.dict.gpf_filename) 277 self.updateLF() 278 #4/5 return seems better than leave 279 entryItems= ['lFentry','eXentry','pFentry','nqeTimeEntry','nqeCpuEntry',\ 280 'pbsCpuEntry','pbsTimeEntry','pbsDirEntry','pbsWallTimeEntry',\ 281 'pbsCpuEntry', 'niceEntry'] 282 for item in entryItems: 283 self.ifd.entryByName[item]['widget'].bind('<Return>', self.getCmd) 284 self.ifd.entryByName['pFentry']['widget'].bind('<Return>', self.updateLF) 285 self.ifd.entryByName['mNentry']['widget'].bind('<Return>', self.getMacro) 286 self.ifd.entryByName['mNMenu']['widget'].bind('<ButtonPress>', self.buildMacroMenu, add='+') 287 self.ifd.entryByName['hNentry']['widget'].bind('<Return>', self.getHost) 288 self.intWids=['niceLab','niceEntry'] 289 if sys.platform=='win32': 290 for item in self.intWids: 291 self.ifd.entryByName[item]['widget'].grid_forget() 292 self.niceLevel.set('0') 293 self.commonWids=['hNLab','hNentry','eXLab','eXentry','eXbutton', 294 'pFLab','pFentry','pFbutton', 295 'lFLab','lFentry','lFbutton'] 296 self.nqeWids=['nqeCpuLab','nqeCpuEntry','nqeTimeLab','nqeTimeEntry'] 297 self.pbsWids=['pbsCpuLab','pbsCpuEntry','pbsDirLab','pbsDirEntry','pbsTimeLab','pbsTimeEntry','pbsWallTimeLab','pbsWallTimeEntry','pbsRerunCB'] 298 self.entWids=['pjLab','pjentry','pjMenu','nodesEntLab', 299 'nodesEnt', 'gpfEntLab', 'gpfEnt','pdbqsEntLab','pdbqsEnt', 300 'dpfEntLab','dpfEnt', 'pdbqEntLab','pdbqEnt', 301 'jobDirEntLab','jobDirEnt', 'gpfFilterEnt', 'pdbqsFilterEnt', 302 'dpfFilterEnt','pdbqFilterEnt'] 303 self.entWidLCS=['gpfFiles','pdbqsFiles','dpfFiles','pdbqFiles'] 304 self.entButs=[ 'uploadGpfFileBut','uploadPdbqFileBut', 305 'uploadDpfFileBut','uploadPdbqsFileBut', 'monitorCB', 306 'ftpBackCB'] 307 self.getMacroVal(0) 308 self.flagWids=[] 309 self.form.autoSize()

310 311

312 - def updateLCS(self, key, event=None):

313 if not entropiaPresent: return 314 keyList= ['gpf','pdbqs','dpf','pdbq'] 315 itemList= ['gpfFiles','pdbqsFiles','dpfFiles','pdbqFiles'] 316 fileList=[self.EntropiaUI.gpf_list,self.EntropiaUI.pdbqs_list,self.EntropiaUI.dpf_list,self.EntropiaUI.pdbq_list] 317 #compile the re items if any 318 reList=[] 319 for filterStr in [self.gpfFilter.get(),self.pdbqsFilter.get(),self.dpfFilter.get(), self.pdbqFilter.get()]: 320 reList.append(re.compile(filterStr)) 321 if key: 322 ind=keyList.index(key) 323 item=itemList[ind] 324 files=fileList[ind] 325 reitem=reList[ind] 326 lb=self.ifd.entryByName[item]['widget'].lb 327 lb.delete(0,'end') 328 for f in files: 329 match=reitem.match(f) 330 if match!=None: 331 lb.insert(lb.index('end'),match.string) 332 #lb.insert(lb.index('end'),f) 333 else: 334 for i in range(4): 335 #'gpfFiles','pdbqsFiles','dpfFiles','pdbqFiles' 336 item=itemList[i] 337 files=fileList[i] 338 reitem=reList[i] 339 lb=self.ifd.entryByName[item]['widget'].lb 340 lb.delete(0,'end') 341 for f in files: 342 match=reitem.match(f) 343 if match!=None: 344 lb.insert(lb.index('end'), match.string)

345 346

347 - def uploadFiles(self,key, event=None):

348 if not entropiaPresent: return 349 titleStr='Upload '+key+' file:' 350 newfile=self.vf.askFileOpen(types=[(key,'*'+key)], title=titleStr) 351 if newfile: 352 try: 353 self.EntropiaUI.upload(newfile) 354 except EntropiaError, msg: 355 self.vf.warningMsg(msg) 356 return 357 self.updateLCS(key[1:])

358

359 - def setFile(self,item,event=None):

360 pass

361

362 - def customizeGUI(self):

363 #AutoStarter 364 if not hasattr(self, 'ifd'): 365 #for the moment: 366 self.gpf_list=[] 367 self.dpf_list=[] 368 self.pdbq_list=[] 369 self.pdbqs_list=[] 370 371 #self.gpfFileList=['h2.gpf','hpi1s.gpf'] 372 #self.dpfFileList=['h2.dpf','hpi1s.dpf'] 373 #self.pdbqFileList=['h2.out.pdbq','hpi1s.out.pdbq'] 374 #self.pdbqsFileList=['1crn.pdbqs','1hvr.pdbqs'] 375 ifd=self.ifd=InputFormDescr(title=self.ifdTitle) 376 self.execPath = Tkinter.StringVar() 377 self.queueType = Tkinter.StringVar() 378 self.queueType.set('int') 379 self.jobFile = Tkinter.StringVar() 380 self.jobFile.set('') 381 self.paramFile = Tkinter.StringVar() 382 self.paramFile.set('') 383 self.niceLevel=Tkinter.StringVar() 384 self.niceLevel.set('20') 385 self.nqeTime=Tkinter.StringVar() 386 self.nqeTime.set('144000') 387 self.nqeCpu=Tkinter.StringVar() 388 self.nqeCpu.set('1') 389 self.pbsCpu=Tkinter.StringVar() 390 self.pbsCpu.set('1') 391 self.pbsCpuTime=Tkinter.StringVar() 392 self.pbsCpuTime.set('24:00:00') 393 self.pbsWallTime=Tkinter.StringVar() 394 self.pbsWallTime.set('24:30:00') 395 self.pbsRerun=Tkinter.StringVar() 396 self.pbsRerun.set('y') 397 self.logFile = Tkinter.StringVar() 398 self.cmd = Tkinter.StringVar() 399 self.setUpFlagVars() 400 self.pidStr = Tkinter.StringVar() 401 self.macroName = Tkinter.StringVar() 402 self.hostName = Tkinter.StringVar() 403 self.remoteDir = Tkinter.StringVar() 404 try: 405 usr = os.environ['USER'] 406 self.remoteDir.set('/usr/people/'+usr) 407 except: 408 self.remoteDir.set('./') 409 self.showMacroMenu = Tkinter.IntVar() 410 self.showHostMenu = Tkinter.IntVar() 411 #the tkinter variables for the entropia stuff 412 self.projectName=Tkinter.StringVar() 413 self.gpf=Tkinter.StringVar() 414 self.dpf=Tkinter.StringVar() 415 self.pdbq=Tkinter.StringVar() 416 self.pdbqs=Tkinter.StringVar() 417 self.jobDir=Tkinter.StringVar() 418 if entropiaPresent: 419 self.jobDir.set(entropia_job_dir + 'job_id') 420 self.nodes=Tkinter.StringVar() 421 self.nodes.set('1') 422 self.gpfFilter=Tkinter.StringVar() 423 self.pdbqsFilter=Tkinter.StringVar() 424 self.dpfFilter=Tkinter.StringVar() 425 self.pdbqFilter=Tkinter.StringVar() 426 self.monitorVar=Tkinter.IntVar() 427 self.ftpBackVar=Tkinter.IntVar() 428 ifd.append( {'name': 'mNLab', 429 'widgetType': Tkinter.Label, 430 'text': 'Macro Name:', 431 'gridcfg':{'sticky':Tkinter.E}}) 432 ifd.append( {'name': 'mNentry', 433 'widgetType':Tkinter.Entry, 434 'wcfg':{ 435 'width':25, 436 'textvariable': self.macroName,}, 437 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 438 ifd.append( {'name': 'mNMenu', 439 'widgetType':Tkinter.Menubutton, 440 'text': 'macros', 441 'gridcfg':{'sticky':Tkinter.W,'row':-1, 'column':2}}) 442 ifd.append( {'name': 'hNLab', 443 'widgetType': Tkinter.Label, 444 'text': 'Host Name:', 445 'gridcfg':{'sticky':Tkinter.E}}) 446 ifd.append( {'name': 'hNentry', 447 'widgetType':Tkinter.Entry, 448 'wcfg':{ 449 'width':25, 450 'textvariable': self.hostName, 451 }, 452 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 453 ifd.append( {'name': 'eXLab', 454 'widgetType': Tkinter.Label, 455 'text': 'Program Pathname:', 456 'gridcfg':{'sticky':Tkinter.E}}) 457 ifd.append( {'name': 'eXentry', 458 'widgetType':Tkinter.Entry, 459 'wcfg':{ 460 'width':65, 461 'textvariable': self.execPath, 462 }, 463 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1, 'columnspan':12}}) 464 ifd.append({'name': 'eXbutton', 465 'widgetType': Tkinter.Button, 466 'text':'Browse', 467 'wcfg':{'bd':6}, 468 'command':self.browseEX, 469 'gridcfg':{'sticky':Tkinter.W,'row':-1, 'column':13}}) 470 ifd.append( {'name': 'pFLab', 471 'widgetType': Tkinter.Label, 472 'text': 'Parameter Filename:', 473 'gridcfg':{'sticky':Tkinter.E}}) 474 ifd.append( {'name': 'pFentry', 475 'widgetType':Tkinter.Entry, 476 'wcfg':{ 477 'width':65, 478 'textvariable': self.paramFile, 479 }, 480 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1, 'columnspan':12}}) 481 ifd.append({'name': 'pFbutton', 482 'widgetType': Tkinter.Button, 483 'text':'Browse', 484 'wcfg':{'bd':6}, 485 'command':self.browsePF, 486 'gridcfg':{'sticky':Tkinter.W,'row':-1, 'column':13}}) 487 ifd.append( {'name': 'lFLab', 488 'widgetType': Tkinter.Label, 489 'text': 'Log Filename:', 490 'gridcfg':{'sticky':Tkinter.E}}) 491 ifd.append( {'name': 'lFentry', 492 'widgetType':Tkinter.Entry, 493 'wcfg':{ 494 'width':65, 495 'textvariable': self.logFile, 496 }, 497 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1, 'columnspan':12}}) 498 ifd.append({'name': 'lFbutton', 499 'widgetType': Tkinter.Button, 500 'text':'Browse', 501 'wcfg':{'bd':6}, 502 'command':self.browseLF, 503 'gridcfg':{'sticky':Tkinter.W,'row':-1, 'column':13}}) 504 self.getFlags() 505 ifd.append({'name':'niceLab', 506 'widgetType':Tkinter.Label, 507 'text': 'Nice Level:', 508 'gridcfg':{'sticky':Tkinter.E}}) 509 ifd.append( {'name': 'niceEntry', 510 'widgetType':Tkinter.Entry, 511 'wcfg':{ 512 'width':25, 513 'textvariable': self.niceLevel, 514 }, 515 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 516 ifd.append({'name':'pbsDirLab', 517 'widgetType':Tkinter.Label, 518 'text': 'PBS: Remote Directory:', 519 'gridcfg':{'sticky':Tkinter.E}}) 520 ifd.append( {'name': 'pbsDirEntry', 521 'widgetType':Tkinter.Entry, 522 'wcfg':{ 523 'width':65, 524 'textvariable': self.remoteDir, 525 }, 526 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1, 'columnspan':12}}) 527 ifd.append({'name':'nqeTimeLab', 528 'widgetType':Tkinter.Label, 529 'text': 'NQE: Time Limit:', 530 'gridcfg':{'sticky':Tkinter.E}}) 531 ifd.append( {'name': 'nqeTimeEntry', 532 'widgetType':Tkinter.Entry, 533 'wcfg':{ 534 'width':25, 535 'textvariable': self.nqeTime, 536 }, 537 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 538 ifd.append({'name':'pbsTimeLab', 539 'widgetType':Tkinter.Label, 540 'text': 'PBS: CpuTime Limit:', 541 'gridcfg':{'sticky':Tkinter.E}}) 542 ifd.append( {'name': 'pbsTimeEntry', 543 'widgetType':Tkinter.Entry, 544 'wcfg':{ 545 'width':25, 546 'textvariable': self.pbsCpuTime, 547 }, 548 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 549 ifd.append({'name':'pbsWallTimeLab', 550 'widgetType':Tkinter.Label, 551 'text': 'PBS: WallTime Limit:', 552 'gridcfg':{'sticky':Tkinter.E}}) 553 ifd.append( {'name': 'pbsWallTimeEntry', 554 'widgetType':Tkinter.Entry, 555 'wcfg':{ 556 'width':25, 557 'textvariable': self.pbsWallTime, 558 }, 559 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 560 ifd.append({'name':'pbsRerunCB', 561 'widgetType':Tkinter.Checkbutton, 562 'text': 'PBS: Rerun on System Crash', 563 'onvalue':'y', 564 'offvalue':'n', 565 'variable':self.pbsRerun, 566 'command': self.getCmd, 567 'gridcfg':{'sticky':Tkinter.E+Tkinter.W,'columnspan':2}}) 568 ifd.append({'name':'pbsCpuLab', 569 'widgetType':Tkinter.Label, 570 'text': 'PBS: Number of Processors:', 571 'gridcfg':{'sticky':Tkinter.E}}) 572 ifd.append( {'name': 'pbsCpuEntry', 573 'widgetType':Tkinter.Entry, 574 'wcfg':{ 575 'width':25, 576 'textvariable': self.pbsCpu, 577 }, 578 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 579 ifd.append({'name':'nqeCpuLab', 580 'widgetType':Tkinter.Label, 581 'text': 'NQE: Number of Processors:', 582 'gridcfg':{'sticky':Tkinter.E}}) 583 ifd.append( {'name': 'nqeCpuEntry', 584 'widgetType':Tkinter.Entry, 585 'wcfg':{ 586 'width':25, 587 'textvariable': self.nqeCpu, 588 }, 589 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 590 #next the widgets for entropia widgets: 591 self.showProjectMenu = Tkinter.IntVar() 592 ifd.append( {'name': 'pjLab', 593 'widgetType': Tkinter.Label, 594 'text': 'project:', 595 'gridcfg':{'sticky':Tkinter.E}}) 596 ifd.append( {'name': 'pjentry', 597 'widgetType':Tkinter.Entry, 598 'wcfg':{ 599 'width':25, 600 'textvariable': self.projectName, 601 }, 602 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 603 ifd.append( {'name': 'pjMenu', 604 'widgetType':Tkinter.Menubutton, 605 'text': 'projects', 606 'gridcfg':{'sticky':Tkinter.W,'row':-1, 'column':2}}) 607 ifd.append({'name':'nodesEntLab', 608 'widgetType':Tkinter.Label, 609 'text': 'number of nodes', 610 'gridcfg':{'sticky':Tkinter.E}}) 611 ifd.append( {'name': 'nodesEnt', 612 'widgetType':Tkinter.Entry, 613 'wcfg':{ 614 'width':25, 615 'textvariable': self.nodes, 616 }, 617 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 618 ifd.append({'name':'gpfEntLab', 619 'widgetType':Tkinter.Label, 620 'text': 'gpf file', 621 'gridcfg':{'sticky':Tkinter.E}}) 622 ifd.append( {'name': 'gpfEnt', 623 'widgetType':Tkinter.Entry, 624 'wcfg':{ 625 'width':25, 626 'textvariable': self.gpf, 627 }, 628 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 629 ifd.append({'name':'pdbqsEntLab', 630 'widgetType':Tkinter.Label, 631 'text': 'pdbqs file', 632 'gridcfg':{'sticky':Tkinter.E}}) 633 ifd.append( {'name': 'pdbqsEnt', 634 'widgetType':Tkinter.Entry, 635 'wcfg':{ 636 'width':25, 637 'textvariable': self.pdbqs, 638 }, 639 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 640 ifd.append({'name':'dpfEntLab', 641 'widgetType':Tkinter.Label, 642 'text': 'dpf file', 643 'gridcfg':{'sticky':Tkinter.E}}) 644 ifd.append( {'name': 'dpfEnt', 645 'widgetType':Tkinter.Entry, 646 'wcfg':{ 647 'width':25, 648 'textvariable': self.dpf, 649 }, 650 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 651 ifd.append({'name':'pdbqEntLab', 652 'widgetType':Tkinter.Label, 653 'text': 'pdbq file', 654 'gridcfg':{'sticky':Tkinter.E}}) 655 ifd.append( {'name': 'pdbqEnt', 656 'widgetType':Tkinter.Entry, 657 'wcfg':{ 658 'width':25, 659 'textvariable': self.pdbq, 660 }, 661 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 662 ifd.append( {'name': 'monitorCB', 663 'widgetType':Tkinter.Checkbutton, 664 'text': 'Monitor job', 665 'variable': self.monitorVar, 666 'gridcfg':{'sticky':Tkinter.W,'row':-1, 'column':2}}) 667 ifd.append({'name':'jobDirEntLab', 668 'widgetType':Tkinter.Label, 669 'text': 'job directory', 670 'gridcfg':{'sticky':Tkinter.E}}) 671 ifd.append( {'name': 'jobDirEnt', 672 'widgetType':Tkinter.Entry, 673 'wcfg':{ 674 'width':25, 675 'textvariable': self.jobDir, 676 }, 677 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 678 ifd.append( {'name': 'ftpBackCB', 679 'widgetType':Tkinter.Checkbutton, 680 'text': 'FTP back', 681 'variable': self.ftpBackVar, 682 'gridcfg':{'sticky':Tkinter.W,'row':-1, 'column':2}}) 683 ifd.append( {'name': 'cmdentry', 684 'widgetType':Tkinter.Entry, 685 'wcfg':{ 686 'width':90, 687 'label': 'Cmd :', 688 'textvariable': self.cmd, 689 }, 690 'gridcfg':{'sticky':Tkinter.W+Tkinter.E ,'columnspan':15}}) 691 ifd.append({'widgetType': Tkinter.Button, 692 'text':'Launch', 693 'wcfg':{'bd':6}, 694 'gridcfg':{'sticky':Tkinter.E+Tkinter.W,'columnspan':3}, 695 'command':self.callDoit_cb}) 696 ifd.append({'widgetType': Tkinter.Button, 697 'text':'Cancel', 698 'wcfg':{'bd':6}, 699 'gridcfg':{'sticky':Tkinter.E+Tkinter.W,'row':-1,'column':3,'columnspan':2}, 700 'command':self.Close_cb}) 701 #last the widgets for the Entropia lists: 702 #ifd.append({'name':'gpfFilterLab', 703 #'widgetType':Tkinter.Label, 704 #'text': 'gpf file filter', 705 #'gridcfg':{'sticky':Tkinter.E}}) 706 ifd.append({'name': 'gpfFilterEnt', 707 'widgetType':Tkinter.Entry, 708 'wcfg':{ 709 'width':25, 710 'textvariable': self.gpfFilter, 711 }, 712 'gridcfg':{'sticky':Tkinter.E}}) 713 #ifd.append({'name':'pdbqsFilterLab', 714 #'widgetType':Tkinter.Label, 715 #'text': 'pdbqs file filter', 716 #'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':4}}) 717 ifd.append( {'name': 'pdbqsFilterEnt', 718 'widgetType':Tkinter.Entry, 719 'wcfg':{ 720 'width':25, 721 'textvariable': self.pdbqsFilter, 722 }, 723 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':1}}) 724 #ifd.append({'name':'dpfFilterLab', 725 #'widgetType':Tkinter.Label, 726 #'text': 'dpf file filter', 727 #'gridcfg':{'sticky':Tkinter.E}}) 728 ifd.append( {'name': 'dpfFilterEnt', 729 'widgetType':Tkinter.Entry, 730 'wcfg':{ 731 'width':25, 732 'textvariable': self.dpfFilter, 733 }, 734 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':2}}) 735 #ifd.append({'name':'pdbqFilterLab', 736 #'widgetType':Tkinter.Label, 737 #'text': 'pdbq file filter', 738 #'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':6}}) 739 ifd.append( {'name': 'pdbqFilterEnt', 740 'widgetType':Tkinter.Entry, 741 'wcfg':{ 742 'width':25, 743 'textvariable': self.pdbqFilter, 744 }, 745 'gridcfg':{'sticky':Tkinter.E,'row':-1,'column':3}}) 746 ifd.append({'widgetType':'ListChooser', 747 'name':'gpfFiles', 748 'entries':self.gpf_list, 749 'mode':'single', 750 'title':'Select gpf file', 751 'lbwcfg':{'height':5,'selectforeground':'red','exportselection':0}, 752 'command':CallBackFunction(self.setFile,'gpfFiles'), 753 'gridcfg':{'sticky':'w','rowspan':5}}) 754 ifd.append({'widgetType':'ListChooser', 755 'name':'pdbqsFiles', 756 'entries':self.pdbqs_list, 757 'mode':'single', 758 'lbwcfg':{'height':5, 'selectforeground':'red','exportselection':0}, 759 'command':CallBackFunction(self.setFile,'pdbqsFiles'), 760 'title':'Select pdbqs file', 761 'gridcfg':{'sticky':'w','column':1,'row':-5, 762 'rowspan':5}}) 763 ifd.append({'widgetType':'ListChooser', 764 'name':'dpfFiles', 765 'entries':self.dpf_list, 766 'title':'Select dpf file', 767 'mode':'single', 768 'lbwcfg':{'height':5, 'selectforeground':'red','exportselection':0}, 769 'command':CallBackFunction(self.setFile,'dpfFiles'), 770 'gridcfg':{'sticky':'w','column':2,'row':-9, 771 'rowspan':5}}) 772 ifd.append({'widgetType':'ListChooser', 773 'name':'pdbqFiles', 774 'entries':self.pdbq_list, 775 'title':'Select pdbq file', 776 'mode':'single', 777 'command':CallBackFunction(self.setFile,'pdbqFiles'), 778 'lbwcfg':{'height':5, 'selectforeground':'red','exportselection':0}, 779 'gridcfg':{'sticky':'w','column':3,'row':-13, 780 'rowspan':5}}) 781 ifd.append({'name':'uploadGpfFileBut', 782 'widgetType':Tkinter.Button, 783 'text': 'Upload gpf File', 784 'command': CallBackFunction(self.uploadFiles,'.gpf'), 785 'gridcfg':{'sticky':Tkinter.E+Tkinter.W}}) 786 ifd.append({'name':'uploadPdbqsFileBut', 787 'widgetType':Tkinter.Button, 788 'text': 'Upload pdbqs File', 789 'command': CallBackFunction(self.uploadFiles,'.pdbqs'), 790 'gridcfg':{'sticky':Tkinter.E+Tkinter.W,'column':1, 'row':-1}}) 791 ifd.append({'name':'uploadDpfFileBut', 792 'widgetType':Tkinter.Button, 793 'text': 'Upload dpf File', 794 'command': CallBackFunction(self.uploadFiles,'.dpf'), 795 'gridcfg':{'sticky':Tkinter.E+Tkinter.W,'column':2, 'row':-1}}) 796 ifd.append({'name':'uploadPdbqFileBut', 797 'widgetType':Tkinter.Button, 798 'text': 'Upload pdbq File', 799 'command': CallBackFunction(self.uploadFiles,'.pdbq'), 800 'gridcfg':{'sticky':Tkinter.E+Tkinter.W,'column':3, 'row':-1}}) 801 else: 802 if hasattr(self, 'form') and self.form!=None: 803 self.form.deiconify() 804 self.form.autoSize()

805 806

807 - def Close_cb(self, event=None):

808 self.form.root.withdraw()

809

810 - def callDoit_cb(self, event = None):

811 self.doitWrapper(self.cmd.get(),log=1,redraw=0)

812

813 - def setUpFlagVars(self):

814 self.flagVar = Tkinter.IntVar() 815 self.flagVar.set(0)

816

817 - def getFlags(self):

818 pass

819

820 - def __call__(self, cmd, ask=1, **kw):

821 kw['ask']=ask 822 apply(self.doitWrapper, (cmd,), kw)

823 824

825 - def doit(self, cmd, ask=1):

826 "AutoStarter:" 827 curdir=os.getcwd() 828 if string.find(curdir, 'tmp_mnt')>=0: 829 curdir=curdir[8:] 830 if self.vf.hasGui: 831 self.qT=self.queueType.get() 832 self.Host=self.hostName.get() 833 self.nqeJobFile=self.jobFile.get() 834 self.pF=self.paramFile.get() 835 if self.qT=='int': 836 if sys.platform=='win32': 837 #need to remove the & and flip the backslashes... 838 #cmd=string.replace(cmd,'/','\\') 839 #2/26: normcase is suppose to flip backslashes for windows 840 #cmd = 'C:/..../'+cmd 841 842 if cmd[-1]=='&': 843 cmd=cmd[:-1] 844 cmd = cmd.split('-p') 845 if len(cmd) > 1: 846 cmd[1] = cmd[1].split('-l') 847 if len(cmd[1]) > 1: 848 cmd[1][0] = "\""+cmd[1][0].strip()+"\"" 849 cmd[1][1] = cmd[1][1].strip() 850 self.vf.GUI.ROOT.after(500, self.saveLog, cmd[1][1]) 851 cmd[1] = cmd[1][0]# + ' -l ' + cmd[1][1] 852 853 cmd[0] = cmd[0].strip() 854 cmd = cmd[0] + ' -p ' + cmd[1] 855 856 cmd = os.path.normcase(cmd) 857 self.WinCmd = SysCmdInThread(cmd, shell=True) 858 self.WinCmd.start() 859 else: 860 bin = cmd.split()[0] 861 if os.system("which "+bin) != 0 and self.vf.hasGui: 862 tkMessageBox.showerror("Error!",bin + " not found. Please include "+bin+" in your path.", 863 parent=self.topLevel) 864 return 865 if os.environ.has_key("SHELL"): 866 cmd = "ulimit -s unlimited\n"+cmd 867 os.system(cmd) 868 if ask: 869 self.vf.ADstart_manage.addHost(self.Host) 870 self.vf.ADstart_manage.addProcess(self.programType) 871 self.vf.ADstart_manage.guiCallback() 872 elif self.qT=='nqe': 873 if self.nqeJobFile == None: 874 jobFile = self.makeJobFile(self.pF) 875 if self.vf.hasGui:self.jobFile.set(jobFile) 876 self.feedback = commands.getoutput(cmd) 877 if ask and self.vf.hasGui:self.vf.warningMsg(self.feedback) 878 elif self.qT=='pbs': 879 t='PBS not yet implemented' 880 self.vf.warningMsg(t) 881 return 'ERROR' 882 if self.nqeJobFile == None: 883 jobFile = self.makeJobFile(self.pF) 884 if self.vf.hasGui:self.jobFile.set(jobFile) 885 print 'cmd' 886 #self.feedback = commands.getoutput(cmd) 887 #if ask and self.vf.hasGui:self.vf.warningMsg(self.feedback) 888 elif self.qT=='ent' and entropiaPresent: 889 print 'calling Entropia launch with ', cmd, self.projectName.get(), \ 890 'monitor_job=',self.monitorVar.get(),'ftp_back=',self.ftpBackVar.get() 891 try: 892 jobid=self.EntropiaUI.launch(cmd,self.projectName.get(),\ 893 monitor_job=self.monitorVar.get(),ftp_back=self.ftpBackVar.get()) 894 except EntropiaError, msg: 895 self.vf.warningMsg(msg) 896 return 'ERROR' 897 if jobid: 898 self.jobDir.set(entropia_job_dir+str(jobid)) 899 msg='Entropia job started as:\n'+str(jobid) 900 self.vf.warningMsg(msg) 901 else: 902 msg ='unknown queuetype', self.qT 903 if ask and self.vf.hasGui: 904 self.vf.warningMsg(msg) 905 return 906 if hasattr(self, 'form') and self.qT!='ent':self.form.root.withdraw()

907

908 - def saveLog(self, logPath):

909 """Checks the queue for results until we get one""" 910 if self.WinCmd.ok.configure()['state'][-1] == 'normal': 911 if not hasattr(self.WinCmd,'com'): 912 return 913 txt =self.WinCmd.stdoutTk.component('text').get(1.0,'end') 914 #txt = txt.split('\n') 915 ind = txt.find("\n") 916 txt = txt[ind+1:] #this should get rid of the first line 917 ind = txt.find("Successful Completion") 918 if not ind == -1: 919 ind1 = txt[:ind].rfind("\n") 920 ind2 = ind + txt[ind:].find("\n") + 1 921 if txt[ind1-5:ind1] == "____\n": 922 ind1 = txt[:ind1-5].rfind("\n") 923 ind2 = ind2+3 + txt[ind2+2:].find("\n") 924 tmp_txt = txt[:ind1] 925 tmp_txt += txt[ind2:] 926 txt = tmp_txt 927 f = open(logPath,'w') 928 f.write(txt) 929 f.close() 930 import winsound 931 winsound.MessageBeep() 932 return 933 self.vf.GUI.ROOT.after(300,self.saveLog, logPath)

934

935 - def makeJobFile(self, pFName):

936 """AutoStarter:""" 937 #NOT FINISHED: 938 #MUST PUT COPY OF JOB FILE ON REMOTE MACHINE!?! 939 if not pFName: return '' 940 if self.qT=='int': 941 return '' 942 elif self.qT=='nqe': 943 curdir=os.getcwd() 944 if string.find(curdir, 'tmp_mnt')>=0: 945 curdir=curdir[8:] 946 dName = curdir 947 elif self.qT == 'pbs': 948 t='PBS not yet implemented' 949 self.vf.warningMsg(t) 950 return 951 curdir=os.getcwd() 952 dName = self.remoteDir.get() 953 else: 954 msg = 'unknown queuetype->' + self.qT 955 self.vf.warningMsg(msg) 956 return 957 msg='self.'+self.name+'.makeJobFile(' + pFName+')' 958 self.vf.log(msg) 959 pName = os.path.split(pFName)[-1] 960 pnum=string.rfind(pName, '.') 961 pStem =pName[:pnum] 962 jobFile = pStem + '.j' 963 fptr= open(jobFile, 'w') 964 if self.qT=='nqe': 965 jobStr='cd '+dName+";"+self.Exe+" -p "+pName+" -l "+self.LogFile+"\n" 966 fptr.write(jobStr) 967 else: 968 outstring = '#PBS -l nodes=' + self.pbsCpu.get() 969 fptr.write(outstring) 970 outstring = '#PBS -l walltime=' +self.pbsWallTime.get() 971 fptr.write(outstring) 972 #what is cput??? 973 outstring = '#PBS -l cput=' +self.pbsTime.get() 974 fptr.write(outstring) 975 outstring = '#PBS -j oe' 976 fptr.write(outstring) 977 outstring = 'cd '+dName 978 #outstring = 'cd $PBSTMPDIR' 979 fptr.write(outstring) 980 #outstring = 'dmf get exec/autogrid.' 981 #fptr.write(outstring) 982 outstring = "./autogrid -p "+pName+" -l "+self.LogFile+"\n" 983 fptr.write(outstring) 984 #copy the logfile and MAPS?? back to curdir?? 985 outstring = "cp "+self.LogFile + ' ' +dName 986 fptr.write(outstring) 987 outstring = "exit" 988 fptr.write(outstring) 989 fptr.close() 990 os.chmod(jobFile, 0755) 991 return jobFile

992

993 - def getMacro(self, event=None):

994 return self.macroName.get()

995

996 - def getHost(self, event=None):

997 return self.hostName.get()

998

999 - def setHostVal(self, host):

1000 #this triggers getting the rest of the cmd 1001 self.hostName.set(host) 1002 msg= 'self.setHostVal(' + host + ')' 1003 self.vf.log(msg) 1004 self.Exe=self.hostDict[host][self.programType] 1005 self.execPath.set(self.Exe) 1006 self.queueType.set(self.hostDict[host]['queuetype']) 1007 self.getCmd()

1008

1009 - def setMacroVal(self, macro):

1010 #this triggers getting the rest of the cmd 1011 d=self.hostDict[macro] 1012 self.hostName.set(d['host']) 1013 msg= 'self.setMacroVal(' + macro + ')' 1014 self.vf.log(msg) 1015 self.Exe=d[self.programType] 1016 self.execPath.set(self.Exe) 1017 self.queueType.set(d['queuetype']) 1018 self.getCmd()

1019

1020 - def getEntropiaUIObject(self):

1021 if not entropiaPresent: return 1022 idf = InputFormDescr("Entropia Password") 1023 idf.append({'widgetType':Tkinter.Entry, 1024 'name': 'password', 1025 'label': 'Password', 1026 'wcfg':{ 1027 #'label': 'Password', 1028 'show': '*' 1029 }, 1030 'defaultValue': '', 1031 'gridcfg':{'sticky':Tkinter.E} 1032 }) 1033 idf_dict = self.vf.getUserInput(idf) 1034 if idf_dict: 1035 password = idf_dict['password'] 1036 ##initialize EntropiaUI object 1037 try: 1038 self.EntropiaUI=EntropiaUI(password) 1039 return 1 # true 1040 except ftplib.error_perm,msg: 1041 self.vf.warningMsg(msg) 1042 return None 1043 else: return None

1044

1045 - def checkPrevious(self):

1046 if not entropiaPresent: return 1047 files = {} 1048 newAdtFile = 0 1049 ifd=InputFormDescr(title='Process current adt files?') 1050 ifd.append( {'name': 'thisLab', 1051 'widgetType': Tkinter.Label, 1052 'text': 'Upload newly created adt files:', 1053 'gridcfg':{'sticky':Tkinter.E}}) 1054 if hasattr(self.vf, 'gpo') and len(self.vf.gpo.gpf_filename): 1055 newAdtFile = 1 1056 files['gpf']= self.vf.gpo.gpf_filename 1057 ifd.append( {'name': 'gpfCBut', 1058 'widgetType':Tkinter.Checkbutton, 1059 'text':files['gpf'], 1060 'gridcfg':{'sticky':Tkinter.W}}) 1061 if self.vf.atorsDict.has_key('outfile'): 1062 newAdtFile = 1 1063 files['pdbq']=os.path.split(self.vf.atorsDict['outfile'])[-1] 1064 ifd.append( {'name': 'pdbqCBut', 1065 'widgetType':Tkinter.Checkbutton, 1066 'text':files['pdbq'], 1067 'gridcfg':{'sticky':Tkinter.W}}) 1068 if hasattr(self.vf,'dpo') and len(self.vf.dpo.dpf_filename): 1069 newAdtFile = 1 1070 files['dpf'] = self.vf.dpo.dpf_filename 1071 ifd.append( {'name': 'dpfCBut', 1072 'widgetType':Tkinter.Checkbutton, 1073 'text':files['dpf'], 1074 'gridcfg':{'sticky':Tkinter.W}}) 1075 if hasattr(self.vf, 'gpo') and len(self.vf.gpo.receptor_filename): 1076 newAdtFile = 1 1077 files['pdbqs'] = self.vf.gpo.receptor_filename 1078 ifd.append( {'name': 'pdbqsCBut', 1079 'widgetType':Tkinter.Checkbutton, 1080 'text':files['pdbqs'], 1081 'gridcfg':{'sticky':Tkinter.W}}) 1082 elif hasattr(self.vf,'dpo') and len(self.vf.dpo.receptor_filename): 1083 newAdtFile = 1 1084 files['pdbqs'] = self.vf.dpo.receptor_filename 1085 ifd.append( {'name': 'pdbqsCBut', 1086 'widgetType':Tkinter.Checkbutton, 1087 'text':files['pdbqs'], 1088 'gridcfg':{'sticky':Tkinter.W}}) 1089 if not newAdtFile: return 1090 val_dict = self.vf.getUserInput(ifd) 1091 if val_dict: 1092 for item in val_dict.keys(): 1093 if val_dict[item]: 1094 #upload this file 1095 itemName=item[:-4] 1096 try: 1097 print 'uploading ', files[itemName] 1098 self.EntropiaUI.upload(files[itemName]) 1099 except EntropiaError, msg: 1100 self.vf.warningMsg(msg) 1101 return 1102 #this gets called with 'gpf' or 'pdbqs' etc 1103 print 'uploaded ', files[itemName] 1104 #select it in the listchooser 1105 self.updateLCS(itemName) 1106 #put it in the entry 1107 #FIX ME: I don't know if this is ok or not 1108 #because i don't know if self.itemName is a Tkinter var 1109 # or not ????? 1110 #setattr(self, itemName, files[itemName]) 1111 exec('self.'+itemName+'.set(files[itemName])') 1112 #also highlightit in the listchooser 1113 itemWidget=itemName+'Files' 1114 lb = self.ifd.entryByName[itemWidget]['widget'].lb 1115 for i in range(lb.index('end')): 1116 if lb.get(i)==files[itemName]: 1117 lb.select_clear('end') 1118 lb.select_set(i) 1119 lb.see(i) 1120 #update cmd 1121 self.getCmd()

1122 1123

1124 - def getMacroVal(self, val, event=None):

1125 #autostarter 1126 macroList=self.hostDict.keys() 1127 macro=macroList[val] 1128 self.macroName.set(macro) 1129 self.Host = self.hostDict[macro]['host'] 1130 #self.Host=host 1131 self.hostName.set(self.Host) 1132 self.Exe=self.hostDict[macro][self.programType] 1133 self.execPath.set(self.Exe) 1134 self.qT=self.hostDict[macro]['queuetype'] 1135 self.queueType.set(self.qT) 1136 if self.qT=='int': 1137 for item in self.intWids: 1138 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1139 for item in self.commonWids: 1140 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1141 for item in self.nqeWids: 1142 self.ifd.entryByName[item]['widget'].grid_forget() 1143 for item in self.pbsWids: 1144 self.ifd.entryByName[item]['widget'].grid_forget() 1145 for item in self.entWids: 1146 self.ifd.entryByName[item]['widget'].grid_forget() 1147 for item in self.entWidLCS: 1148 self.ifd.entryByName[item]['widget'].top.grid_forget() 1149 for item in self.entButs: 1150 self.ifd.entryByName[item]['widget'].grid_forget() 1151 elif self.qT=='nqe': 1152 for item in self.commonWids: 1153 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1154 for item in self.nqeWids: 1155 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1156 for item in self.intWids: 1157 self.ifd.entryByName[item]['widget'].grid_forget() 1158 for item in self.pbsWids: 1159 self.ifd.entryByName[item]['widget'].grid_forget() 1160 for item in self.entWids: 1161 self.ifd.entryByName[item]['widget'].grid_forget() 1162 for item in self.entWidLCS: 1163 self.ifd.entryByName[item]['widget'].top.grid_forget() 1164 for item in self.entButs: 1165 self.ifd.entryByName[item]['widget'].grid_forget() 1166 if sys.platform=='win32': self.niceLevel.set('0') 1167 elif self.qT=='pbs': 1168 for item in self.commonWids: 1169 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1170 for item in self.pbsWids: 1171 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1172 for item in self.intWids: 1173 self.ifd.entryByName[item]['widget'].grid_forget() 1174 for item in self.nqeWids: 1175 self.ifd.entryByName[item]['widget'].grid_forget() 1176 for item in self.entWids: 1177 self.ifd.entryByName[item]['widget'].grid_forget() 1178 for item in self.entWidLCS: 1179 self.ifd.entryByName[item]['widget'].top.grid_forget() 1180 for item in self.entButs: 1181 self.ifd.entryByName[item]['widget'].grid_forget() 1182 if sys.platform=='win32': 1183 self.niceLevel.set('0') 1184 elif self.qT=='ent' and entropiaPresent: 1185 if not hasattr(self, 'EntropiaUI'): 1186 if not self.getEntropiaUIObject(): return 1187 1188 if self==self.vf.ADstart_autogrid: 1189 msg='AutoGrid Jobs not defined separately for Entropia system' 1190 self.vf.warningMsg(msg) 1191 self.getMacroVal(0) 1192 return 1193 for item in self.entWids: 1194 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1195 for item in self.entWidLCS: 1196 self.ifd.entryByName[item]['widget'].top.grid(self.ifd.entryByName[item]['gridcfg']) 1197 for item in self.entButs: 1198 self.ifd.entryByName[item]['widget'].grid(self.ifd.entryByName[item]['gridcfg']) 1199 for item in self.commonWids: 1200 self.ifd.entryByName[item]['widget'].grid_forget() 1201 for item in self.intWids: 1202 self.ifd.entryByName[item]['widget'].grid_forget() 1203 for item in self.flagWids: 1204 self.ifd.entryByName[item]['widget'].grid_forget() 1205 for item in self.nqeWids: 1206 self.ifd.entryByName[item]['widget'].grid_forget() 1207 for item in self.pbsWids: 1208 self.ifd.entryByName[item]['widget'].grid_forget() 1209 if sys.platform=='win32': 1210 self.niceLevel.set('0') 1211 # call local updateListChooser with new file_lists 1212 for item in ['gpf_list','dpf_list','pdbq_list','pdbqs_list']: 1213 #exec('self.'+item+'=self.EntropiaUI.'+item) 1214 #these items are not Tkinter vars, so this is ok 1215 setattr(self, item, getattr(self.EntropiaUI, item)) 1216 for item in ['gpf','pdbqs','dpf','pdbq']: 1217 self.updateLCS(item) 1218 #CHECK here for previous work done in adt: 1219 self.checkPrevious() 1220 else: 1221 t='Unknown queueType: '+self.qT 1222 self.vf.warningMsg(t) 1223 return 1224 self.getCmd()

1225

1226 - def getProjectVal(self, val, event=None):

1227 if not entropiaPresent: return 1228 try: 1229 projectList=self.EntropiaUI.project_list 1230 except AttributeError: 1231 return 1232 project=projectList[val] 1233 self.projectName.set(project)

1234

1235 - def getHostVal(self, val, event=None):

1236 #autostarter 1237 hostList=self.hostDict.keys() 1238 host=hostList[val] 1239 self.Host=host 1240 self.hostName.set(host) 1241 self.Exe=self.hostDict[host][self.programType] 1242 self.execPath.set(self.Exe) 1243 self.qT=self.hostDict[host]['queuetype'] 1244 self.queueType.set(self.qT) 1245 if self.queueType.get()=='int': 1246 self.ifd.entryByName['niceLab']['widget'].grid(self.ifd.entryByName['niceLab']['gridcfg']) 1247 self.ifd.entryByName['niceEntry']['widget'].grid(self.ifd.entryByName['niceEntry']['gridcfg']) 1248 self.ifd.entryByName['nqeTimeLab']['widget'].grid_forget() 1249 self.ifd.entryByName['nqeTimeEntry']['widget'].grid_forget() 1250 self.ifd.entryByName['pbsDirLab']['widget'].grid_forget() 1251 self.ifd.entryByName['pbsDirEntry']['widget'].grid_forget() 1252 self.ifd.entryByName['nqeCpuLab']['widget'].grid_forget() 1253 self.ifd.entryByName['nqeCpuEntry']['widget'].grid_forget() 1254 self.ifd.entryByName['niceLab']['widget'].grid(self.ifd.entryByName['niceLab']['gridcfg']) 1255 self.ifd.entryByName['niceEntry']['widget'].grid(self.ifd.entryByName['niceEntry']['gridcfg']) 1256 else: 1257 self.ifd.entryByName['nqeTimeLab']['widget'].grid(self.ifd.entryByName['nqeTimeLab']['gridcfg']) 1258 self.ifd.entryByName['nqeTimeEntry']['widget'].grid(self.ifd.entryByName['nqeTimeEntry']['gridcfg']) 1259 self.ifd.entryByName['pbsDirLab']['widget'].grid(self.ifd.entryByName['pbsDirLab']['gridcfg']) 1260 self.ifd.entryByName['pbsDirEntry']['widget'].grid(self.ifd.entryByName['pbsDirEntry']['gridcfg']) 1261 self.ifd.entryByName['nqeCpuLab']['widget'].grid(self.ifd.entryByName['nqeCpuLab']['gridcfg']) 1262 self.ifd.entryByName['nqeCpuEntry']['widget'].grid(self.ifd.entryByName['nqeCpuEntry']['gridcfg']) 1263 self.ifd.entryByName['niceLab']['widget'].grid_forget() 1264 self.ifd.entryByName['niceEntry']['widget'].grid_forget() 1265 if sys.platform=='win32': 1266 self.ifd.entryByName['niceLab']['widget'].grid_forget() 1267 self.ifd.entryByName['niceEntry']['widget'].grid_forget() 1268 self.niceLevel.set('0') 1269 self.getCmd()

1270

1271 - def setParmFileVal(self, pF):

1272 self.ParmFile=pF 1273 self.paramFile.set(pF) 1274 ##llist = string.split(pF,'.') 1275 lnum=string.rfind(pF, '.') 1276 llist=pF[:lnum] 1277 self.logFile.set(llist+'.'+self.logType) 1278 self.LogFile=llist+'.'+self.logType 1279 msg= 'self.setParmFileVal(' + pF + ')' 1280 self.vf.log(msg) 1281 host = self.hostName.get() 1282 self.Exe=self.hostDict[host][self.programType] 1283 self.execPath.set(self.Exe) 1284 self.queueType.set(self.hostDict[host]['queuetype']) 1285 self.getCmd()

1286

1287 - def buildMacroMenu(self, event=None):

1288 macroMb=self.ifd.entryByName['mNMenu']['widget'] 1289 macroMb.config(text='macros') 1290 if not self.showMacroMenu.get(): 1291 #hostList is ['noah','saul','job'] 1292 macroList = self.hostDict.keys() 1293 self.buildMenu(macroList,macroMb,self.macroVal, self.getMacroVal) 1294 self.showHostMenu.set(1) 1295 else: 1296 hostMenubutton.menu.unpost() 1297 self.showHostMenu.set(0)

1298 1299

1300 - def buildHostMenu(self, event=None):

1301 hostMb=self.ifd.entryByName['hNMenu']['widget'] 1302 hostMb.config(text='hosts') 1303 if not self.showHostMenu.get(): 1304 #hostList is ['noah','saul','job'] 1305 hostList = self.hostDict.keys() 1306 self.buildMenu(hostList,hostMb,self.hostVal, self.getHostVal) 1307 self.showHostMenu.set(1) 1308 else: 1309 hostMenubutton.menu.unpost() 1310 self.showHostMenu.set(0)

1311

1312 - def updateProjectMenu(self, event=None):

1313 if not entropiaPresent: return 1314 projectMb=self.ifd.entryByName['pjMenu']['widget'] 1315 projectMb.config(text='projects') 1316 try: 1317 projectList = self.EntropiaUI.project_list 1318 except AttributeError: 1319 projectList=[] 1320 self.buildMenu(projectList,projectMb,self.projectVal, self.getProjectVal)

1321

1322 - def buildProjectMenu(self, event=None):

1323 if not entropiaPresent: return 1324 projectMb=self.ifd.entryByName['pjMenu']['widget'] 1325 projectMb.config(text='projects') 1326 if not self.showProjectMenu.get(): 1327 try: 1328 projectList = self.EntropiaUI.project_list 1329 print "projectList=", projectList 1330 except AttributeError: 1331 projectList=[] 1332 self.buildMenu(projectList,projectMb,self.projectVal, self.getProjectVal) 1333 self.showProjectMenu.set(1) 1334 else: 1335 projectMb.menu.unpost() 1336 self.showProjectMenu.set(0)

1337

1338 - def buildMenu(self,keyList,mB, var, cmd):

1339 #start from scratch and build menu 1340 mB.config(bg='white') 1341 if not hasattr(mB, 'menu'): 1342 mB.menu=Tkinter.Menu(mB) 1343 mB['menu']=mB.menu 1344 else: 1345 mB.menu.delete(1, 'end') 1346 #raise runTimeError('check this') 1347 #Pack all the entries: 1348 for i in range(len(keyList)): 1349 mB.menu.add_radiobutton(label=keyList[i], 1350 var=var,value=i,command=CallBackFunction(cmd,i))

1351

1352 - def getCmd(self, event=None):

1353 "AutoStart:" 1354 host = self.hostName.get() 1355 exe = self.execPath.get() 1356 cmd = self.cmd 1357 pFile = self.paramFile.get() 1358 logName = self.logFile.get() 1359 curdir=os.getcwd() 1360 remotedir = self.remoteDir.get() 1361 niceStr=' ' 1362 if self.niceLevel.get()=='': 1363 self.niceLevel.set('0') 1364 if self.niceLevel.get()!='0': 1365 niceStr = 'nice +'+self.niceLevel.get()+ ' ' 1366 if string.find(curdir, 'tmp_mnt')>=0: 1367 curdir=curdir[8:] 1368 jobFile = self.jobFile.get() 1369 qT=self.queueType.get() 1370 if jobFile=='' and pFile and (qT=='nqe' or qT=='pbs'): 1371 self.jobFile.set(self.makeJobFile(pFile)) 1372 jobFile = self.jobFile.get() 1373 if qT=='int': 1374 if host==self.localHost: 1375 cmd.set(exe + ' -p ' + pFile + ' -l ' + logName + '&') 1376 else: 1377 cmdStr="rsh "+host+" -n "+"\'cd "+curdir+";"+ niceStr + exe+" -p "+pFile+" -l "+logName+"&\'&" 1378 cmd.set(cmdStr) 1379 elif qT=='nqe': 1380 cmdStr = "rsh "+host+" -n \'cd "+curdir+";/nqe/bin/cqsub -lT "+self.nqeTime.get()+ " -la ncpu="+ self.nqeCpu.get()+" "+jobFile+"\'" 1381 cmd.set(cmdStr) 1382 elif qT=='win': 1383 print 'in case queueType==win' 1384 cmdStr = "rsh "+host+" -n \'cd "+curdir+";/nqe/bin/cqsub -lT "+self.nqeTime.get()+ " -la ncpu="+ self.nqeCpu.get()+" "+jobFile+"\'" 1385 cmd.set(cmdStr) 1386 elif qT=='pbs': 1387 if remotedir=='': 1388 msg = 'No REMOTE DIRECTORY specified!' 1389 self.vf.warningMsg(msg) 1390 return 1391 cmdStr = "ssh "+host+"-n \'cd "+remotedir+";qsub -l cput="+self.pbsCpuTime.get()+"-l nodes="+self.pbsCpu.get()+ " -l walltime="+ self.pbsWallTime.get()+"-r "+self.pbsRerun.get()+' ' + jobFile+"\'" 1392 cmd.set(cmdStr) 1393 elif qT=='ent': 1394 msg='AutoGrid Jobs not defined separately for Entropia system' 1395 self.vf.warningMsg(msg) 1396 self.getMacroVal(0) 1397 return 1398 else: 1399 msg = 'Unknown queueType->'+ qT 1400 self.vf.warningMsg(msg) 1401 return

1402 1403

1404 - def updateLF(self, event=None):

1405 #llist = string.split(self.paramFile.get(),'.') 1406 #self.logFile.set(llist[0]+'.'+self.logType) 1407 #self.LogFile=llist[0]+'.'+self.logType 1408 pF=self.paramFile.get() 1409 lnum=string.rfind(pF, '.') 1410 llist=pF[:lnum] 1411 self.logFile.set(llist+'.'+self.logType) 1412 self.LogFile=llist+'.'+self.logType 1413 #at this moment, make a jobFile if you can 1414 self.jobFile.set(self.makeJobFile(self.paramFile.get()))

1415 #self.getCmd() 1416

1417 - def browsePF(self, event=None):

1418 pf = self.vf.askFileOpen(parent = self.topLevel, 1419 types=[('select '+self.browserPFTitle,'*.'+self.pfType)], title= self.program +' Parameter File:') 1420 if pf: 1421 #don't strip off the pathname?? 1422 pfList=os.path.split(pf) 1423 if pfList[0]==os.getcwd(): 1424 pfname = os.path.split(pf)[-1] 1425 else: 1426 pfname=pf 1427 self.paramFile.set(pfname) 1428 self.ParmFile=pfname 1429 self.updateLF() 1430 self.getCmd() 1431 if hasattr(self, 'topLevel'):self.topLevel.lift()

1432

1433 - def browseEX(self, event=None):

1434 ef = self.vf.askFileOpen(parent = self.topLevel, 1435 types=[('select program:','*')], title= self.program) 1436 if ef: 1437 #don't strip off the pathname?? 1438 efList=os.path.split(ef) 1439 if efList[0]==os.getcwd(): 1440 efname = os.path.split(ef)[-1] 1441 else: 1442 efname=ef 1443 self.execPath.set(efname) 1444 self.Exe=efname 1445 self.getCmd() 1446 if hasattr(self, 'topLevel'):self.topLevel.lift()

1447

1448 - def browseLF(self, event=None):

1449 lf = self.vf.askFileOpen(parent = self.topLevel, 1450 types=[('select :','*.'+self.logType)], title= self.program+ ' log File:') 1451 if lf: 1452 #strip off the pathname?? 1453 lfList=os.path.split(lf) 1454 if lfList[0]==os.getcwd(): 1455 lfname = os.path.split(lf)[-1] 1456 else: 1457 lfname=lf 1458 self.logFile.set(lfname) 1459 self.getCmd() 1460 if hasattr(self, 'topLevel'):self.topLevel.lift()

1461

1462 - def setNiceLevel(self,val,event=None):

1463 self.niceLevel.set(str(val)) 1464 self.getCmd()

1465

1466 - def setNqeTime(self,val,event=None):

1467 self.nqeTime.set(str(val)) 1468 self.getCmd()

1469

1470 - def setNqeCpu(self,val,event=None):

1471 self.nqeCpu.set(str(val)) 1472 self.getCmd()

1473

1474 - def setHost(self, hostStr):

1475 self.Host=hostStr

1476

1477 - def setExe(self, exeStr):

1478 self.Exe=exeStr

1479

1480 - def setFlagStr(self, flagStr):

1481 self.FlagStr=flagStr

1482

1483 - def setParmFile(self, parmStr):

1484 self.ParmFile=parmStr

1485

1486 - def setLogFile(self, logStr):

1487 self.LogFile=logStr

1488

1489 - def setCommand(self):

1490 self.command=self.Exe + " " + self.FlagStr+ " " + self.ParmFile+ " " + self.LogFile

1491

1492 - def doIntRemoteCommand(self,pFile,host=None,nice=20,flagStr=' ',log=None):

1493 if not host: host=self.localHost 1494 self.qT= self.hostDict[host]['queuetype'] 1495 if self.qT!='int': 1496 t=host + ' is nqe queueType; use doNqeRemoteCommand instead' 1497 self.vf.warningMsg(t) 1498 return 1499 exe= self.hostDict[host][self.programType] 1500 curdir=os.getcwd() 1501 if string.find(curdir, 'tmp_mnt')>=0: 1502 curdir=curdir[8:] 1503 if not log: 1504 #pFileStem=string.split(pFile,'.')[0] 1505 lnum=string.rfind(pFile, '.') 1506 pFileStem=pFile[:lnum] 1507 log = pFileStem +"."+self.logType 1508 self.RemoteCommand= "rsh "+host+" -n "+"\'cd "+curdir+";nice +" + str(nice)+" "+exe+' '+flagStr+" -p "+pFile+" -l "+log+"&\'&" 1509 self.doitWrapper(self.RemoteCommand,0,log=1,redraw=0)

1510

1511 - def doNqeRemoteCommand(self,pFile,host=None,nqeTime=144000,ncpu=1,flagStr=' ',log=None):

1512 if not host: host=self.localHost 1513 self.qT= self.hostDict[host]['queuetype'] 1514 if self.qT!='nqe': 1515 t=host + ' is int queueType; use doIntRemoteCommand instead' 1516 self.vf.warningMsg(t) 1517 return 1518 exe= self.hostDict[host][self.programType] 1519 curdir=os.getcwd() 1520 if string.find(curdir, 'tmp_mnt')>=0: 1521 curdir=curdir[8:] 1522 lnum=string.rfind(pFile, '.') 1523 pFileStem=pFile[:lnum] 1524 if not log: 1525 log = pFileStem +"."+self.logType 1526 cmdStr= "cd "+curdir+";"+exe+' ' +flagStr+" -p "+pFile+" -l "+log 1527 jobFileName=pFileStem+'.j' 1528 self.makeJF(jobFileName,cmdStr) 1529 self.RemoteCommand= "rsh " +host+ " -n " + "\'cd " +curdir+";/nqe/bin/cqsub -lT "+str(nqeTime)+ " -la ncpu="+str(ncpu)+" "+jobFileName + "\'" 1530 self.doitWrapper(self.RemoteCommand,0,log=1,redraw=0)

1531

1532 - def makeJF(self,jobFile,jobStr):

1533 fptr= open(jobFile, 'w') 1534 fptr.write(jobStr) 1535 fptr.close() 1536 os.chmod(jobFile, 0755) 1537 self.nqeJobFile=jobFile

1538

1539 - def setNqeRemoteCommand(self,host,nice,exe,flagStr,pFile,log,nqeTime,ncpu):

1540 curdir=os.getcwd() 1541 if string.find(curdir, 'tmp_mnt')>=0: 1542 curdir=curdir[8:] 1543 if self.Host==None:self.Host=host 1544 lnum=string.rfind(pFile, '.') 1545 pFileStem=pFile[:lnum] 1546 #pFileStem=string.split(pFile,'.')[0] 1547 jName=pFileStem+'.j' 1548 self.nqeJobFile=jName 1549 self.makeJF(jName,self.setIntRemoteCommand(self,host,curdir,nice,exe,flagStr,pFile,log)) 1550 return "rsh " +host+ " -n " + "\'cd " +curdir+";/nqe/bin/cqsub -lT "+nqeTime+ " -la ncpu="+ncpu+" "+job + "\'"

Source Code for Module AutoDockTools.autostartCommands