for strucNum in strucNumList:
fileList.append(os.path.join(dataDir, fileDict[strucNum]))
#
# Create the format converter CNS format
#
cnsFormat = CnsFormat(project, guiRoot, verbose=1)
#
# Now read in the structures... this will also create the Molecules and Molecular system via readSequence()
#
cnsFormat.readCoordinates(fileList,
strucGen=structureGeneration,
minimalPrompts=1,
linkAtoms=0)
#
# Create the format converter PDB format
#
pdbFormat = PdbFormat(project, guiRoot, verbose=1)
#
# Make sure the outputDir exists...
#
if not os.path.exists(outputDir):
os.mkdir(outputDir)
# Similar start to code as that found in ex6.py.
project = MemopsRoot(name='sampleTest')
guiRoot = Tkinter.Tk()
cnsObj = CnsFormat(project, guiRoot)
nmrProject = project.currentNmrProject = \
project.newNmrProject(name = project.name)
strucGen = nmrProject.newStructureGeneration()
cnsDir = '../data/cns'
cnsFile = os.path.join(cnsDir, 'cns_1.pdb')
cnsObj.readCoordinates([cnsFile],
strucGen=strucGen,
minimalPrompts=1,
linkAtoms=0)
# Find molecule made by readCoordinates and set isFinalised to True.
molecule = project.findFirstMolecule()
molecule.isFinalised = True
# Create a classification store.
classif = project.CurrentClassification = \
project.newClassification(namingSystem = 'local')
# Make a new sampleCategory object - required for sample objects.
sampCat = classif.newSampleCategory(name='myCategory')
# Also need a sampleStore object.
sampStore = project.currentSampleStore = \
for strucNum in strucNumList:
fileList.append(os.path.join(dataDir,fileDict[strucNum]))
#
# Create the format converter CNS format
#
cnsFormat = CnsFormat(project,guiRoot,verbose = 1)
#
# Now read in the structures... this will also create the Molecules and Molecular system via readSequence()
#
cnsFormat.readCoordinates(fileList,strucGen = structureGeneration, minimalPrompts = 1, linkAtoms = 0)
#
# Create the format converter PDB format
#
pdbFormat = PdbFormat(project,guiRoot,verbose = 1)
#
# Make sure the outputDir exists...
#
if not os.path.exists(outputDir):
os.mkdir(outputDir)
#