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 createOutputStep(self):
        inputVol = self.inputStructure.get()
        samplingRate = inputVol.getSamplingRate()
        volume = Volume()
        volume.setFileName(self._getExtraPath("pseudoatoms_approximation.vol"))
        volume.setSamplingRate(samplingRate)
        x, y, z = volume.getDim()
        xv, yv, zv = inputVol.getOrigin(force=True).getShifts()
        t = Transform()
        t.setShifts((x / 2. * samplingRate) - xv, (y / 2. * samplingRate) - yv,
                    (z / 2. * samplingRate) - zv)
        volume.setOrigin(inputVol.getOrigin())

        self._defineOutputs(outputVolume=volume)
        self._defineSourceRelation(self.inputStructure.get(), volume)

        pdb = AtomStruct(self._getPath('pseudoatoms.pdb'), pseudoatoms=True)
        pdb.setVolume(volume)
        pdb.setOrigin(t)
        self.createChimeraScript(inputVol, pdb)
        self._defineOutputs(outputPdb=pdb)
        self._defineSourceRelation(self.inputStructure, pdb)
Exemplo n.º 3
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        def _testInv(matrix):
            matrix = numpy.array(matrix)
            a = Transform(matrix)

            row1 = md.Row()
            relion.alignmentToRow(a, row1, alignType=ALIGN_2D)

            # row2 = md.Row()
            # relion.alignmentToRow(a, row2, alignType=ALIGN_3D)
            row2 = None

            row3 = md.Row()
            relion.alignmentToRow(a, row3, alignType=ALIGN_PROJ)

            return row1, row2, row3
    def alignParticlesStep(self):

        fhInputTranMat = self._getExtraPath('transformation-matrix.txt')
        outParticlesFn = self._getExtraPath('outputParticles.xmd')
        transMatFromFile = np.loadtxt(fhInputTranMat)
        transformationMat = np.reshape(transMatFromFile, (4, 4))
        transform = em.Transform()
        transform.setMatrix(transformationMat)

        resultMat = Transform()
        outputParts = md.MetaData()
        mdToAlign = md.MetaData(self.imgsInputFn)
        for row in md.iterRows(mdToAlign):
            inMat = rowToAlignment(row, ALIGN_PROJ)
            partTransformMat = inMat.getMatrix()
            partTransformMatrix = np.matrix(partTransformMat)
            newTransformMatrix = np.matmul(transformationMat,
                                           partTransformMatrix)
            resultMat.setMatrix(newTransformMatrix)
            rowOut = md.Row()
            rowOut.copyFromRow(row)
            alignmentToRow(resultMat, rowOut, ALIGN_PROJ)
            rowOut.addToMd(outputParts)
        outputParts.write(outParticlesFn)
Exemplo n.º 5
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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)
Exemplo n.º 6
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 def _updateItem(self, item, index):
     item.setLocation(index, self._getFileName('particlesAligned'))
     item.setTransform(Transform())
Exemplo n.º 7
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    def importVolumesStep(self, pattern, samplingRate, setOrigCoord=False):
        """ Copy images matching the filename pattern
        Register other parameters.
        """
        self.info("Using pattern: '%s'" % pattern)

        # Create a Volume template object
        vol = Volume()
        vol.setSamplingRate(samplingRate)

        imgh = ImageHandler()

        volSet = self._createSetOfVolumes()
        volSet.setSamplingRate(samplingRate)

        for fileName, fileId in self.iterFiles():
            x, y, z, n = imgh.getDimensions(fileName)
            if fileName.endswith('.mrc') or fileName.endswith('.map'):
                fileName += ':mrc'
                if (z == 1 and n != 1):
                    zDim = n
                    n = 1
                else:
                    zDim = z
            else:
                zDim = z
            origin = Transform()
            if setOrigCoord:
                origin.setShiftsTuple(self._getOrigCoord())
            else:
                origin.setShifts(x / -2. * samplingRate,
                                 y / -2. * samplingRate,
                                 zDim / -2. * samplingRate)

            vol.setOrigin(origin)  # read origin from form

            if self.copyFiles or setOrigCoord:
                newFileName = abspath(self._getVolumeFileName(fileName, "mrc"))
                Ccp4Header.fixFile(fileName, newFileName, origin.getShifts(),
                                   samplingRate, Ccp4Header.ORIGIN)
            else:
                newFileName = abspath(self._getVolumeFileName(fileName))

                if fileName.endswith(':mrc'):
                    fileName = fileName[:-4]
                createAbsLink(fileName, newFileName)

            # Make newFileName relative
            # https://github.com/I2PC/scipion/issues/1935
            newFileName = relpath(newFileName)
            if n == 1:
                vol.cleanObjId()
                vol.setFileName(newFileName)
                volSet.append(vol)
            else:
                for index in range(1, n + 1):
                    vol.cleanObjId()
                    vol.setLocation(index, newFileName)
                    volSet.append(vol)

        if volSet.getSize() > 1:
            self._defineOutputs(outputVolumes=volSet)
        else:
            self._defineOutputs(outputVolume=vol)
Exemplo n.º 8
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    def realignStep(self):

        inputMdName = self._getExtraPath('inputClasses.xmd')
        writeSetOfClasses2D(self.inputClasses.get(),
                            inputMdName,
                            writeParticles=True)

        centeredStackName = self._getExtraPath('centeredStack.stk')
        self._params = {'input': inputMdName, 'output': centeredStackName}
        args = ('-i %(input)s -o %(output)s --save_metadata_transform')
        self.runJob("xmipp_transform_center_image",
                    args % self._params,
                    numberOfMpi=1)

        centeredMdName = centeredStackName.replace('stk', 'xmd')
        centeredMd = md.MetaData(centeredMdName)
        centeredStack = md.MetaData(centeredStackName)

        listName = []
        listTransform = []
        for rowStk in md.iterRows(centeredStack):
            listName.append(rowStk.getValue(md.MDL_IMAGE))
        for rowMd in md.iterRows(centeredMd):
            listTransform.append(rowToAlignment(rowMd, ALIGN_2D))

        mdNewClasses = md.MetaData()
        for i, row in enumerate(md.iterRows(inputMdName)):
            newRow = md.Row()
            newRow.setValue(md.MDL_IMAGE, listName[i])
            refNum = row.getValue(md.MDL_REF)
            newRow.setValue(md.MDL_REF, refNum)
            classCount = row.getValue(md.MDL_CLASS_COUNT)
            newRow.setValue(md.MDL_CLASS_COUNT, classCount)
            newRow.addToMd(mdNewClasses)
        mdNewClasses.write(
            'classes@' + self._getExtraPath('final_classes.xmd'), MD_APPEND)

        mdImages = md.MetaData()
        i = 0
        mdBlocks = md.getBlocksInMetaDataFile(inputMdName)
        resultMat = Transform()
        for block in mdBlocks:
            if block.startswith('class00'):
                newMat = listTransform[i]
                newMatrix = newMat.getMatrix()
                mdClass = md.MetaData(block + "@" + inputMdName)
                mdNewClass = md.MetaData()
                i += 1
                for rowIn in md.iterRows(mdClass):
                    #To create the transformation matrix (and its parameters)
                    #  for the realigned particles
                    if rowIn.getValue(md.MDL_ANGLE_PSI) != 0:
                        flag_psi = True
                    if rowIn.getValue(md.MDL_ANGLE_ROT) != 0:
                        flag_psi = False
                    inMat = rowToAlignment(rowIn, ALIGN_2D)
                    inMatrix = inMat.getMatrix()
                    resultMatrix = np.dot(newMatrix, inMatrix)
                    resultMat.setMatrix(resultMatrix)
                    rowOut = md.Row()
                    rowOut.copyFromRow(rowIn)
                    alignmentToRow(resultMat, rowOut, ALIGN_2D)
                    if flag_psi == False:
                        newAngle = rowOut.getValue(md.MDL_ANGLE_PSI)
                        rowOut.setValue(md.MDL_ANGLE_PSI, 0.)
                        rowOut.setValue(md.MDL_ANGLE_ROT, newAngle)

                    #To create the new coordinates for the realigned particles
                    inPoint = np.array([[0.], [0.], [0.], [1.]])
                    invResultMat = np.linalg.inv(resultMatrix)
                    centerPoint = np.dot(invResultMat, inPoint)
                    rowOut.setValue(
                        md.MDL_XCOOR,
                        rowOut.getValue(md.MDL_XCOOR) + int(centerPoint[0]))
                    rowOut.setValue(
                        md.MDL_YCOOR,
                        rowOut.getValue(md.MDL_YCOOR) + int(centerPoint[1]))

                    rowOut.addToMd(mdNewClass)
                mdNewClass.write(
                    block + "@" + self._getExtraPath('final_classes.xmd'),
                    MD_APPEND)
                mdImages.unionAll(mdNewClass)
        mdImages.write(self._getExtraPath('final_images.xmd'))
Exemplo n.º 9
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    def test_forward_backwards(self):
        """convert transformation matrixt to xmipp and back"""

        mList = [
            [
                [0.71461016, 0.63371837, -0.29619813, 1.],  #a1
                [-0.61309201, 0.77128059, 0.17101008, 2.],
                [0.33682409, 0.059391174, 0.93969262, 3.],
                [0, 0, 0, 1.]
            ],
            [
                [0., 0., -1., 0.],  #a2
                [0., 1., 0., 0.],
                [1., 0., 0., 0.],
                [0., 0., 0., 1.]
            ],
            [
                [0., 1., 0., 0.],  #a3
                [0., 0., 1., 0.],
                [1., 0., 0., 0.],
                [0., 0., 0., 1.]
            ],
            [
                [0.22612257, 0.82379508, -0.51983678, 0.],  #a4
                [-0.88564873, 0.39606407, 0.24240388, 0.],
                [0.40557978, 0.40557978, 0.81915206, 0.],
                [0., 0., 0., 1.]
            ],
            [
                [-0.78850311, -0.24329656, -0.56486255, 0.],  #a5
                [0.22753462, -0.96866286, 0.099600501, 0.],
                [-0.57139379, -0.049990479, 0.81915206, 0.],
                [0., 0., 0., 1.]
            ],
            [
                [1.0, 0.0, 0.0, 0.0],  #a6
                [0.0, 1.0, 0.0, 0.0],
                [0.0, 0.0, 1.0, 0.0],
                [0.0, 0.0, 0.0, 1.0]
            ],
            [
                [0., 0., -1., 0.],  #a7
                [-1., 0., 0., 0.],
                [0., 1., 0., 0.],
                [0., 0., 0., 1.]
            ]
        ]

        aList = [numpy.array(m) for m in mList]
        rowa = md.Row()
        rowb = md.Row()
        rowb1 = md.Row()
        rowb2 = md.Row()
        rowb3 = md.Row()
        labelList = [
            md.RLN_ORIENT_ROT, md.RLN_ORIENT_TILT, md.RLN_ORIENT_PSI,
            md.RLN_ORIENT_ORIGIN_X, md.RLN_ORIENT_ORIGIN_Y,
            md.RLN_ORIENT_ORIGIN_Z
        ]
        for i, a in enumerate(aList):
            a = Transform(aList[i])
            relion.alignmentToRow(a, rowa, ALIGN_PROJ)
            b = relion.rowToAlignment(rowa, ALIGN_PROJ)
            relion.alignmentToRow(b, rowb, ALIGN_PROJ)
            #same two matrices
            self.assertTrue(
                numpy.allclose(a.getMatrix(), b.getMatrix(), rtol=1e-2))
            for label in labelList:
                auxBtilt = rowb.getValue(label)
                auxAtilt = rowa.getValue(label)
                #same two rows
                self.assertAlmostEqual(auxBtilt,
                                       auxAtilt,
                                       places=3,
                                       msg=None,
                                       delta=None)

            b = relion.rowToAlignment(rowa, ALIGN_PROJ)
            relion.alignmentToRow(b, rowb, ALIGN_PROJ)
            aMatrix = a.getMatrix()
            # aMatrix[0,:] *= -1; aMatrix[2,:] *= -1;
            #same two matrices with flip
            print "aMatrix: \n", aMatrix, "bMatrix: \n", b.getMatrix()

            self.assertTrue(numpy.allclose(aMatrix, b.getMatrix(), rtol=1e-2))
Exemplo n.º 10
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    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))
Exemplo n.º 11
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    def test_forward_backwards(self):
        """convert transformation matrixt to xmipp and back"""

        mList = [[[0.71461016, 0.63371837, -0.29619813,  1.],#a1
                  [-0.61309201, 0.77128059, 0.17101008,  2.],
                  [0.33682409, 0.059391174, 0.93969262,  3.],
                  [0,          0,          0,            1.]],
                 [[0., 0., -1., 0.],#a2
                  [0., 1., 0., 0.],
                  [1., 0., 0., 0.],
                  [0., 0., 0., 1.]],
                 [[0., 1., 0., 0.],#a3
                  [0., 0., 1., 0.],
                  [1., 0., 0., 0.],
                  [0., 0., 0., 1.]],
                 [[ 0.22612257, 0.82379508, -0.51983678, 0.],#a4
                  [-0.88564873, 0.39606407, 0.24240388,  0.],
                  [ 0.40557978, 0.40557978, 0.81915206,  0.],
                  [ 0.,          0.,          0.,           1.]],
                 [[-0.78850311, -0.24329656,-0.56486255,   0.],#a5
                  [ 0.22753462, -0.96866286, 0.099600501,  0.],
                  [-0.57139379, -0.049990479, 0.81915206,  0.],
                  [0.,            0.,           0.,           1.]],
                 [[ 1.0, 0.0, 0.0, 0.0],#a6
                  [ 0.0, 1.0, 0.0, 0.0],
                  [ 0.0, 0.0, 1.0, 0.0],
                  [ 0.0, 0.0, 0.0, 1.0]],
                 [[0., 0., -1., 0.],#a7
                  [-1., 0., 0.,  0.],
                  [0., 1., 0.,  0.],
                  [0., 0., 0., 1.]]
                ]

        aList = [numpy.array(m) for m in mList]
        rowa = md.Row()
        rowb = md.Row()
        rowb1 = md.Row()
        rowb2 = md.Row()
        rowb3 = md.Row()
        labelList=[md.RLN_ORIENT_ROT
                  ,md.RLN_ORIENT_TILT
                  ,md.RLN_ORIENT_PSI
                  ,md.RLN_ORIENT_ORIGIN_X
                  ,md.RLN_ORIENT_ORIGIN_Y
                  ,md.RLN_ORIENT_ORIGIN_Z
                  ]
        for i, a in enumerate(aList):
            a = Transform(aList[i])
            relion.alignmentToRow(a, rowa, ALIGN_PROJ)
            b = relion.rowToAlignment(rowa, ALIGN_PROJ)
            relion.alignmentToRow(b, rowb, ALIGN_PROJ)
            #same two matrices
            self.assertTrue(numpy.allclose(a.getMatrix(), b.getMatrix(),
                                           rtol=1e-2))
            for label in labelList:
                auxBtilt = rowb.getValue(label)
                auxAtilt = rowa.getValue(label)
                #same two rows
                self.assertAlmostEqual(auxBtilt, auxAtilt, places=3, msg=None, delta=None)

            b = relion.rowToAlignment(rowa, ALIGN_PROJ)
            relion.alignmentToRow(b, rowb, ALIGN_PROJ)
            aMatrix = a.getMatrix()
            # aMatrix[0,:] *= -1; aMatrix[2,:] *= -1;
            #same two matrices with flip
            print ("aMatrix: \n", aMatrix, "bMatrix: \n", b.getMatrix())
            
            self.assertTrue(numpy.allclose(aMatrix, b.getMatrix(), rtol=1e-2))
    def extractunitCell(self, sym, offset=0, cropZ=False):
        """ extract unit cell from icosahedral phantom
            using xmipp_i2 symmetry
        """
        # create phantom (3D map)
        _samplingRate = 1.34
        _, outputFile1 = mkstemp(suffix=".mrc")
        command = "xmipp_phantom_create "
        args = " -i %s" % self.filename[sym]
        args += " -o %s" % outputFile1
        runJob(None, command, args, env=Plugin.getEnviron())
        ccp4header = Ccp4Header(outputFile1, readHeader=True)
        x, y, z = ccp4header.getDims()
        t = Transform()

        if cropZ:
            _, outputFile2 = mkstemp(suffix=".mrc")
            args = "-i %s -o %s" % (outputFile1, outputFile2)
            args += " --corners "
            args += " %d " % (-x / 2.)
            args += " %d " % (-y / 2.)
            args += " %d " % (0.)
            args += " %d " % (+x / 2.)
            args += " %d " % (+y / 2.)
            args += " %d " % (+z / 2.)
            runJob(None,
                   "xmipp_transform_window",
                   args,
                   env=Plugin.getEnviron())
            t.setShifts(0, 0, 0)
            outputFile = outputFile2
            ccp4header = Ccp4Header(outputFile2, readHeader=True)

        else:
            t.setShifts(0, 0, 0)
            outputFile = outputFile1

        ccp4header.setSampling(_samplingRate)
        ccp4header.setOrigin(t.getShifts())
        ccp4header.writeHeader()

        # import volume
        if cropZ:
            args = {
                'filesPath': outputFile,
                'filesPattern': '',
                'samplingRate': _samplingRate,
                'copyFiles': True,
                'setOrigCoord': True,
                'x': 90. * _samplingRate,
                'y': 90. * _samplingRate,
                'z': 0.
                # x, y, z in Angstroms
            }
        else:
            args = {
                'filesPath': outputFile,
                'filesPattern': '',
                'samplingRate': _samplingRate,
                'copyFiles': True,
                'setDefaultOrigin': False,
            }
        prot = self.newProtocol(ProtImportVolumes, **args)
        prot.setObjLabel('import volume(%s)' % XMIPP_SYM_NAME[sym])
        self.launchProtocol(prot)
        # execute protocol extract unitCell
        args = {
            'inputVolumes': prot.outputVolume,
            'symmetryGroup': sym,
            'symmetryOrder': self.symOrder,
            'innerRadius': self.innerRadius,
            'outerRadius': self.outerRadius,
            'expandFactor': .2,
            'offset': offset
        }
        prot = self.newProtocol(XmippProtExtractUnit, **args)
        prot.setObjLabel('extract unit cell')
        self.launchProtocol(prot)

        # check results
        ih = ImageHandler()
        xdim, ydim, zdim, ndim = \
            ih.getDimensions(prot.outputVolume.getFileName())
        self.assertTrue(abs(xdim - self.box[sym][0]) < 2)
        self.assertTrue(abs(ydim - self.box[sym][1]) < 2)
        self.assertTrue(abs(zdim - self.box[sym][2]) < 2)

        # create pdb fileoutput
        args = {
            'inputStructure': prot.outputVolume,
            'maskMode': NMA_MASK_THRE,
            'maskThreshold': 0.5,
            'pseudoAtomRadius': 1.5
        }
        prot = self.newProtocol(XmippProtConvertToPseudoAtoms, **args)
        prot.setObjLabel('get pdb')
        self.launchProtocol(prot)

        # check results
        filenamePdb = prot._getPath('pseudoatoms.pdb')
        self.assertTrue(os.path.isfile(filenamePdb))
        # delete temporary files
        os.remove(self.filename[sym])
        os.remove(outputFile)