def createSetOfParticles(self, setPartSqliteName, partFn,
doCtf=False):
# create a set of particles
self.partSet = SetOfParticles(filename=setPartSqliteName)
self.partSet.setAlignment(ALIGN_PROJ)
self.partSet.setAcquisition(Acquisition(voltage=300,
sphericalAberration=2,
amplitudeContrast=0.1,
magnification=60000))
self.partSet.setSamplingRate(samplingRate)
self.partSet.setHasCTF(True)
aList = [np.array(m) for m in mList]
#defocus=15000 + 5000* random.random()
for i, a in enumerate(aList):
p = Particle()
if doCtf:
defocusU = defocusList[i]#+500.
defocusV = defocusList[i]
ctf = CTFModel(defocusU=defocusU,
defocusV=defocusV,
defocusAngle=defocusAngle[i])
ctf.standardize()
p.setCTF(ctf)
p.setLocation(i + 1, partFn)
p.setTransform(Transform(a))
self.partSet.append(p)
self.partSet.write()
def _particlesFromEmx(protocol,
emxData,
emxFile,
outputDir,
acquisition,
samplingRate,
copyOrLink,
alignType=ALIGN_NONE):
""" Create the output SetOfCoordinates or SetOfParticles given an EMXData object.
Add CTF information to the particles if present.
"""
emxParticle = emxData.getFirstObject(emxlib.PARTICLE)
partDir = dirname(emxFile)
micSet = getattr(protocol, 'outputMicrographs', None)
if emxParticle is not None:
# Check if there are particles or coordinates
fn = emxParticle.get(emxlib.FILENAME)
if exists(join(
partDir,
fn)): # if the particles has binary data, means particles case
partSet = protocol._createSetOfParticles()
partSet.setAcquisition(
acquisition) # this adquisition is per project
#we need one per particle
part = Particle()
if _hasCtfLabels(emxParticle) or _hasCtfLabels(
emxParticle.getMicrograph()):
part.setCTF(CTFModel())
partSet.setHasCTF(True)
if emxParticle.has('centerCoord__X'):
part.setCoordinate(Coordinate())
#if emxParticle.has('transformationMatrix__t11'):
# _particleFromEmx(emxParticle, part)
# #partSet.setAlignment3D()
# partSet.setAlignment(alignType)
#else:
# partSet.setAlignment(alignType)
partSet.setAlignment(alignType)
if not samplingRate:
samplingRate = part.getSamplingRate()
partSet.setSamplingRate(samplingRate)
partSet.setIsPhaseFlipped(protocol.haveDataBeenPhaseFlipped.get())
particles = True
else: # if not binary data, the coordinate case
if micSet is None:
raise Exception(
'Could not import Coordinates from EMX, micrographs not imported.'
)
partSet = protocol._createSetOfCoordinates(micSet)
part = Coordinate()
particles = False
copiedFiles = {} # copied or linked
for emxParticle in emxData.iterClasses(emxlib.PARTICLE):
if particles:
_particleFromEmx(emxParticle, part)
i, fn = part.getLocation()
partFn = join(partDir, fn)
newFn = join(outputDir, basename(partFn))
newLoc = (i, newFn)
if not partFn in copiedFiles:
copyOrLink(partFn, newFn)
copiedFiles[partFn] = newFn
part.setLocation(newLoc)
if partSet.hasAlignment():
transform = Transform()
_transformFromEmx(emxParticle, part, transform, alignType)
part.setTransform(transform)
else:
_coordinateFromEmx(emxParticle, part)
partSet.append(part)
part.cleanObjId()
if particles:
protocol._defineOutputs(outputParticles=partSet)
else:
protocol._defineOutputs(outputCoordinates=partSet)
if micSet is not None:
protocol._defineSourceRelation(protocol.outputMicrographs, partSet)
def _particlesFromEmx(protocol
, emxData
, emxFile
, outputDir
, acquisition
, samplingRate
, copyOrLink
, alignType=ALIGN_NONE):
""" Create the output SetOfCoordinates or SetOfParticles given an EMXData object.
Add CTF information to the particles if present.
"""
emxParticle = emxData.getFirstObject(emxlib.PARTICLE)
partDir = dirname(emxFile)
micSet = getattr(protocol, 'outputMicrographs', None)
if emxParticle is not None:
# Check if there are particles or coordinates
fn = emxParticle.get(emxlib.FILENAME)
if exists(join(partDir, fn)): # if the particles has binary data, means particles case
partSet = protocol._createSetOfParticles()
partSet.setAcquisition(acquisition)# this adquisition is per project
#we need one per particle
part = Particle()
if _hasCtfLabels(emxParticle) or _hasCtfLabels(emxParticle.getMicrograph()):
part.setCTF(CTFModel())
partSet.setHasCTF(True)
if emxParticle.has('centerCoord__X'):
part.setCoordinate(Coordinate())
#if emxParticle.has('transformationMatrix__t11'):
# _particleFromEmx(emxParticle, part)
# #partSet.setAlignment3D()
# partSet.setAlignment(alignType)
#else:
# partSet.setAlignment(alignType)
partSet.setAlignment(alignType)
if not samplingRate:
samplingRate = part.getSamplingRate()
partSet.setSamplingRate(samplingRate)
partSet.setIsPhaseFlipped(protocol.haveDataBeenPhaseFlipped.get())
particles = True
else: # if not binary data, the coordinate case
if micSet is None:
raise Exception('Could not import Coordinates from EMX, micrographs not imported.')
partSet = protocol._createSetOfCoordinates(micSet)
part = Coordinate()
particles = False
copiedFiles = {} # copied or linked
for emxParticle in emxData.iterClasses(emxlib.PARTICLE):
if particles:
_particleFromEmx(emxParticle, part)
i, fn = part.getLocation()
partFn = join(partDir, fn)
newFn = join(outputDir, basename(partFn))
newLoc = (i, newFn)
if not partFn in copiedFiles:
copyOrLink(partFn, newFn)
copiedFiles[partFn] = newFn
part.setLocation(newLoc)
if partSet.hasAlignment():
transform = Transform()
_transformFromEmx(emxParticle, part, transform, alignType)
part.setTransform(transform)
else:
_coordinateFromEmx(emxParticle, part)
partSet.append(part)
part.cleanObjId()
if particles:
protocol._defineOutputs(outputParticles=partSet)
else:
protocol._defineOutputs(outputCoordinates=partSet)
if micSet is not None:
protocol._defineSourceRelation(protocol.outputMicrographs,
partSet)
def launchTest(self, fileKey, mList, alignType=None, **kwargs):
""" Helper function to launch similar alignment tests
give the EMX transformation matrix.
Params:
fileKey: the file where to grab the input stack images.
mList: the matrix list of transformations
(should be the same length of the stack of images)
"""
print "\n"
print "*" * 80
print "* Launching test: ", fileKey
print "*" * 80
is2D = alignType == ALIGN_2D
stackFn = self.dataset.getFile(fileKey)
partFn1 = self.getOutputPath(fileKey + "_particles1.sqlite")
mdFn = self.getOutputPath(fileKey + "_particles.star")
partFn2 = self.getOutputPath(fileKey + "_particles2.sqlite")
if self.IS_ALIGNMENT:
outputFn = self.getOutputPath(fileKey + "_output.mrcs")
outputFnRelion = self.getOutputPath(fileKey + "_output")
goldFn = self.dataset.getFile(fileKey + '_Gold_output_relion.mrcs')
else:
outputFn = self.getOutputPath(fileKey + "_output.vol")
goldFn = self.dataset.getFile(fileKey + '_Gold_output.vol')
if PRINT_FILES:
print "BINARY DATA: ", stackFn
print "SET1: ", partFn1
print " MD: ", mdFn
print "SET2: ", partFn2
print "OUTPUT: ", outputFn
print "GOLD: ", goldFn
if alignType == ALIGN_2D or alignType == ALIGN_PROJ:
partSet = SetOfParticles(filename=partFn1)
else:
partSet = SetOfVolumes(filename=partFn1)
partSet.setAlignment(alignType)
partSet.setAcquisition(
Acquisition(voltage=300,
sphericalAberration=2,
amplitudeContrast=0.1,
magnification=60000))
# Populate the SetOfParticles with images
# taken from images.mrc file
# and setting the previous alignment parameters
aList = [numpy.array(m) for m in mList]
for i, a in enumerate(aList):
p = Particle()
p.setLocation(i + 1, stackFn)
p.setTransform(Transform(a))
partSet.append(p)
# Write out the .sqlite file and check that are correctly aligned
print "Parset", partFn1
partSet.printAll()
partSet.write()
# Convert to a Xmipp metadata and also check that the images are
# aligned correctly
if alignType == ALIGN_2D or alignType == ALIGN_PROJ:
relion.writeSetOfParticles(partSet,
mdFn,
"/tmp",
alignType=alignType)
partSet2 = SetOfParticles(filename=partFn2)
else:
relion.writeSetOfVolumes(partSet, mdFn, alignType=alignType)
partSet2 = SetOfVolumes(filename=partFn2)
# Let's create now another SetOfImages reading back the written
# Xmipp metadata and check one more time.
partSet2.copyInfo(partSet)
if alignType == ALIGN_2D or alignType == ALIGN_PROJ:
relion.readSetOfParticles(mdFn, partSet2, alignType=alignType)
else:
relion.readSetOfVolumes(mdFn, partSet2, alignType=alignType)
partSet2.write()
if PRINT_MATRIX:
for i, img in enumerate(partSet2):
m1 = aList[i]
m2 = img.getTransform().getMatrix()
print "-" * 5
print img.getFileName(), img.getIndex()
print 'm1:\n', m1, relion.geometryFromMatrix(m1, False)
print 'm2:\n', m2, relion.geometryFromMatrix(m2, False)
# self.assertTrue(numpy.allclose(m1, m2, rtol=1e-2))
# Launch apply transformation and check result images
runRelionProgram(self.CMD % locals())
if SHOW_IMAGES:
runRelionProgram('scipion show %(outputFn)s' % locals())
if os.path.exists(goldFn):
self.assertTrue(
ImageHandler().compareData(goldFn, outputFn, tolerance=0.001),
"Different data files:\n>%s\n<%s" % (goldFn, outputFn))
def launchTest(self, fileKey, mList, alignType=None, **kwargs):
""" Helper function to launch similar alignment tests
give the EMX transformation matrix.
Params:
fileKey: the file where to grab the input stack images.
mList: the matrix list of transformations
(should be the same length of the stack of images)
"""
print ("\n")
print ("*" * 80)
print ("* Launching test: ", fileKey)
print ("*" * 80)
is2D = alignType == ALIGN_2D
stackFn = self.dataset.getFile(fileKey)
partFn1 = self.getOutputPath(fileKey + "_particles1.sqlite")
mdFn = self.getOutputPath(fileKey + "_particles.star")
partFn2 = self.getOutputPath(fileKey + "_particles2.sqlite")
if self.IS_ALIGNMENT:
outputFn = self.getOutputPath(fileKey + "_output.mrcs")
outputFnRelion = self.getOutputPath(fileKey + "_output")
goldFn = self.dataset.getFile(fileKey + '_Gold_output_relion.mrcs')
else:
outputFn = self.getOutputPath(fileKey + "_output.vol")
goldFn = self.dataset.getFile(fileKey + '_Gold_output.vol')
if PRINT_FILES:
print("BINARY DATA: ", stackFn)
print("SET1: ", partFn1)
print(" MD: ", mdFn)
print("SET2: ", partFn2)
print("OUTPUT: ", outputFn)
print("GOLD: ", goldFn)
if alignType == ALIGN_2D or alignType == ALIGN_PROJ:
partSet = SetOfParticles(filename=partFn1)
else:
partSet = SetOfVolumes(filename=partFn1)
partSet.setAlignment(alignType)
partSet.setAcquisition(Acquisition(voltage=300,
sphericalAberration=2,
amplitudeContrast=0.1,
magnification=60000))
# Populate the SetOfParticles with images
# taken from images.mrc file
# and setting the previous alignment parameters
aList = [numpy.array(m) for m in mList]
for i, a in enumerate(aList):
p = Particle()
p.setLocation(i + 1, stackFn)
p.setTransform(Transform(a))
partSet.append(p)
# Write out the .sqlite file and check that are correctly aligned
print ("Parset", partFn1)
partSet.printAll()
partSet.write()
# Convert to a Xmipp metadata and also check that the images are
# aligned correctly
if alignType == ALIGN_2D or alignType == ALIGN_PROJ:
relion.writeSetOfParticles(partSet, mdFn,"/tmp", alignType=alignType)
partSet2 = SetOfParticles(filename=partFn2)
else:
relion.writeSetOfVolumes(partSet, mdFn, alignType=alignType)
partSet2 = SetOfVolumes(filename=partFn2)
# Let's create now another SetOfImages reading back the written
# Xmipp metadata and check one more time.
partSet2.copyInfo(partSet)
if alignType == ALIGN_2D or alignType == ALIGN_PROJ:
relion.readSetOfParticles(mdFn, partSet2, alignType=alignType)
else:
relion.readSetOfVolumes(mdFn, partSet2, alignType=alignType)
partSet2.write()
if PRINT_MATRIX:
for i, img in enumerate(partSet2):
m1 = aList[i]
m2 = img.getTransform().getMatrix()
print ("-" * 5)
print (img.getFileName(), img.getIndex())
print ('m1:\n', m1, relion.geometryFromMatrix(m1, False))
print ('m2:\n', m2, relion.geometryFromMatrix(m2, False))
# self.assertTrue(numpy.allclose(m1, m2, rtol=1e-2))
# Launch apply transformation and check result images
runRelionProgram(self.CMD % locals())
if SHOW_IMAGES:
runRelionProgram('scipion show %(outputFn)s' % locals())
if os.path.exists(goldFn):
self.assertTrue(
ImageHandler().compareData(goldFn, outputFn, tolerance=0.001),
"Different data files:\n>%s\n<%s" % (goldFn, outputFn))
