""" convert2mtz.py: CCP4 GUI Project Copyright (C) 2011 STFC Author: Martyn Winn Wrapper to convert2mtz """ from core.CCP4PluginScript import CPluginScript from wrappers.x2mtz.script import x2mtz class convert2mtz(x2mtz.x2mtz): TASKMODULE = 'test' # Where this plugin will appear on gui TASKTITLE = 'Convert merged reflection file to MTZ' # A short title for gui menu TASKNAME = 'convert2mtz' # Task name - should be same as class name TASKVERSION= 0.1 # Version of this plugin TASKCOMMAND = 'convert2mtz' # The command to run the executable MAINTAINER = 'liz.potterton@york.ac.uk' def makeCommandAndScript(self): self.appendCommandLine(['-stdin']) # input parameters self.appendCommandScript("hklin %s" % self.container.inputData.HKLIN) cell = self.container.inputData.SPACEGROUPCELL.cell if cell.a.isSet() and cell.b.isSet() and cell.c.isSet(): com = "cell %f %f %f" % (cell.a,cell.b,cell.c) if cell.alpha.isSet() and cell.beta.isSet() and cell.gamma.isSet(): com = com + " %f %f %f" % (cell.alpha,cell.beta,cell.gamma) else: com = com + " 90.0 90.0 90.0" self.appendCommandScript(com) if self.container.inputData.SPACEGROUPCELL.spaceGroup.isSet(): self.appendCommandScript("spacegroup %s" % self.container.inputData.SPACEGROUPCELL.spaceGroup) if self.container.inputData.XYZIN.isSet(): self.appendCommandScript("pdbin %s" % self.container.inputData.XYZIN) # output parameters if self.container.outputData.HKLOUT.isSet(): self.appendCommandScript("mtzout %s" % self.container.outputData.HKLOUT) # control parameters if self.container.controlParameters.NO_COMPLETE: self.appendCommandScript("no-complete") if self.container.controlParameters.ANOMALOUS: self.appendCommandScript("anomalous") if self.container.controlParameters.SEED.isSet(): self.appendCommandScript("seed %f" % self.container.controlParameters.SEED) return 0