""" tasks/parrot/CTaskParrot.py: CCP4 GUI Project Copyright (C) 2012 STFC This library is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License version 3, modified in accordance with the provisions of the license to address the requirements of UK law. You should have received a copy of the modified GNU Lesser General Public License along with this library. If not, copies may be downloaded from http://www.ccp4.ac.uk/ccp4license.php This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. """ """ Liz Potterton Aug 2012 = Parrot gui """ from PyQt4 import QtGui,QtCore from qtgui import CCP4TaskWidget from qtgui import CCP4Widgets class CTaskParrot(CCP4TaskWidget.CTaskWidget): # Subclass CTaskWidget to give specific task window TASKNAME = 'parrot' TASKVERSION = 0.0 TASKMODULE= 'density_modification' TASKTITLE='Density modification - PARROT' SHORTTASKTITLE='PARROT' DESCRIPTION='Modify the electron density (Parrot)' WHATNEXT = [ 'coot_rebuild',['buccaneer_build_refine_mr','$CCP4I2/pipelines/bucref_mr/script/bucref_after_experimental.params.xml'] ] MGDISPLAYFILES = ['FPHIOUT'] EXPORTMTZPARAMS = ['F_SIGF','ABCD','ABCDOUT'] def __init__(self,parent): CCP4TaskWidget.CTaskWidget.__init__(self,parent) def drawContents(self): self.setProgramHelpFile('parrot') folder = self.openFolder(folderFunction='inputData',title='Input Data') self.createLine( [ 'subtitle', 'Select experimental data', 'Observed structure factors and initial phasing (e.g. from experimental phasing or molecular replacement) are required' ] ) self.openSubFrame( frame=[True] ) self.createLine( [ 'widget','F_SIGF' ] ) self.createLine( [ 'widget','ABCD' ] ) self.closeSubFrame() self.createLine( [ 'subtitle', 'Select crystal content for solvent content estimation', 'If you have additional information about the solvent content, you can override this under basic options'] ) self.openSubFrame( frame=[True] ) self.createLine( [ 'widget','ASUIN' ] ) self.closeSubFrame() self.createLine( [ 'subtitle', 'Select NCS information', 'Provide a heavy atom or partial model to allow NCS determination and averaging' ] ) self.openSubFrame( frame=[True] ) self.createLine( ['tip','Provide a heavy atom or partial model to allow NCS determination and averaging','widget','-guiMode','radio','XYZIN_MODE',] ) stack = self.openStack(controlVar='XYZIN_MODE') self.createLine(['label','No NCS model']) self.createLine(['widget','XYZIN_HA']) self.createLine(['widget','XYZIN_MR']) self.closeStack() self.closeSubFrame() folder = self.openFolder(folderFunction='controlParameters',title='Basic Options') self.createLine(['label', 'Number of cycles', 'widget', 'CYCLES']) self.createLine(['label','Override fractional solvent content','widget','SOLVENT_CONTENT','advice',' Determined from sequence if blank']) folder = self.openFolder(folderFunction='controlParameters',title='Advanced Options') self.createLine( [ 'subtitle', 'Free-R flag' ] ) self.createLine(['widget','FREERFLAG']) self.createLine( [ 'subtitle', 'Map coefficients for starting map' ] ) self.createLine(['widget','F_PHI']) self.createLine( [ 'subtitle', 'Additional options' ] ) self.createLine(['widget','ANISOTROPY_CORRECTION','label','Apply anisotropy correction']) self.createLine(['label','Truncate data beyond resolution limit','widget','RESOLUTION','label','(Angstroms)','advice',' Use all data if blank']) self.createLine(['label','Radius of density sphere for testing NCS operators','widget','NCS_MASK_FILTER_RADIUS','label','(Angstroms)']) folder = self.openFolder(folderFunction='controlParameters',title='Reference structures ') self.createLine( [ 'advice', 'You should normally let Parrot choose reference structures'] ) self.createLine( [ 'widget','F_SIGF_REF' ] ) self.createLine( [ 'widget','ABCD_REF' ] ) self.createLine( [ 'widget','XYZIN_REF' ] ) #for w in self.findChildren(CCP4TaskWidget.CStackedWidget): # print ' ',w,w.controlVar #self.updateViewFromModel() def fix(self): # Unset possible input coord files that will not be used unless in appropriate # NCS mode inp = self.container.inputData if inp.XYZIN_HA.isSet() and inp.XYZIN_MODE != 'ha': inp.XYZIN_HA.unSet() if inp.XYZIN_MR.isSet() and inp.XYZIN_MODE != 'mr': inp.XYZIN_MR.unSet() from core import CCP4ErrorHandling return CCP4ErrorHandling.CErrorReport()