numDim=params.ndim)
# create spectrum
if not spectrumName:
n = 1
while experiment.findFirstDataSource(name='%d' % n):
n += 1
spectrumName = '%d' % n
spectrum = params.createDataSource(experiment, name=spectrumName)
return spectrum
if __name__ == '__main__':
import sys
from memops.api.Implementation import MemopsRoot
if len(sys.argv) != 2:
print 'Need to specify file'
sys.exit()
fileName = sys.argv[1]
project = MemopsRoot(name='test')
nmrProject = project.newNmrProject(name='test')
spectrum = openSpectrum(fileName, nmrProject=nmrProject)
from ccpnmr.format.general.Util import (createExperiment,
getRefExpFromOldExpType)
from msd.nmrStar.IO.NmrStarExport import NmrStarExport
if __name__ == '__main__':
# 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.
fp.write('refpt %5.4f\n' % self.refpt[i])
fp.write('nuc %s\n' % self.nuc[i])
if self.pointValues[i]:
fp.write('params')
for value in self.pointValues[i]:
fp.write(' %5.4f' % value)
fp.write('\n')
fp.close()
if (__name__ == '__main__'):
import sys
if (len(sys.argv) != 2):
print 'Error: required argument: <parFile>'
sys.exit(1)
parFile = sys.argv[1]
params = AzaraParams(parFile)
from memops.api.Implementation import MemopsRoot, Url
from ccp.util.Spectrum import createExperiment
r = MemopsRoot()
l = r.newDataLocationStore(name='testDLS')
d = l.newDataUrl(name='testDataUrl', url=Url(path='/Users/wb104/edl387'))
n = r.newNmrProject(name='testNmrProject')
e = createExperiment(n, name='testExpt', numDim=params.ndim, sf=params.sf, isotopeCodes=params.nuc)
s = params.createDataSource(e, name='testSpectrum', dataUrl=d)
from memops.api.Implementation import MemopsRoot if __name__ == '__main__': # New CCPN project - called a MemopsRoot. project = MemopsRoot(name = 'topObjectTest') # Use the new<Class> factory methods available to the MemopsRoot class. # NmrEntry entryStore = project.newNmrEntryStore(name = 'myEntry') # Nmr nmrProject = project.newNmrProject(name = 'myNmrProject') # Affiliation affStore = project.newAffiliationStore(name = 'myAffiliation') # Citation citStore = project.newCitationStore(name = 'myCitation') # DbRef database = project.newDatabase(name = 'UniProt') # Taxonomy taxonomy = project.newTaxonomy(name = 'myTaxonomy') # Classification classification = project.newClassification(namingSystem = 'myClassification')