peaksFile = '%s%s/peaks_%i_%s.integrate'%(workDir,descriptorTOF, sampleRuns[-1], descriptorTOF)
ellipseFile = '/SNS/users/ntv/integrate/corelli_beryl/combined_hexagonal_indexedonly.integrate'
pg = PointGroupFactory.createPointGroup("6/mmm")
'''
#Beta lactamase mutant
sampleRuns = range(5921, 5931 + 1)
workDir = '/SNS/users/ntv/dropbox/'
descriptorBVG = 'beta_lac_3D_mbvg_mutant_newppl'
descriptorTOF = 'beta_lac_lab_highres_mut2'
peaksFile = '%s%s/peaks_combined_good.integrate' % (workDir, descriptorTOF)
#peaksFile = '%s%s/peaks_%i_%s.integrate'%(workDir,descriptorTOF, sampleRuns[-1], descriptorTOF)
#ellipseFile = '/SNS/users/ntv/integrate/mandi_betalactamase/MANDI_betalactamase_2.integrate'
#ellipseFile = '/SNS/users/ntv/integrate/mandi_betalactamase/combined_triclinic.integrate'
ellipseFile = '/SNS/users/ntv/integrate/mandi_beta_lactamase3/combined.integrate'
sg = SpaceGroupFactory.createSpaceGroup("P 32 2 1")
pg = PointGroupFactory.createPointGroupFromSpaceGroup(sg)
'''
#pth
sampleRuns = [870,872,873,874,875,876]
workDir = '/SNS/users/ntv/dropbox/'
descriptorBVG = 'pth_3d'
descriptorTOF = 'pth_tof_secondRun'
peaksFile = '%s%s/peaks_combined_good.integrate'%(workDir,descriptorTOF)
#peaksFile = '%s%s/peaks_%i_%s.integrate'%(workDir,descriptorTOF, sampleRuns[-1], descriptorTOF)
ellipseFile = '/SNS/users/ntv/integrate/mandi_pth/peaks_combined.integrate'
sg = SpaceGroupFactory.createSpaceGroup("P 61 2 2")
pg = PointGroupFactory.createPointGroupFromSpaceGroup(sg)
'''
'''
#gfp
sampleRuns = range(599,607+1)
