def restraintOverview(entryNames, extractDir=None):
""" Make overview of restraint data available, and check data type
"""
result = {}
if not extractDir:
extractDir = tempfile.mkdtemp(dir=casdConstants.topTmpDir)
for entryName in entryNames:
result[entryName] = info = {}
inputDir = os.path.join(allDataDir, entryName[1:3], entryName,
entryName + '.input', 'restraints')
ll = os.listdir(inputDir)
if len(ll) == 1:
source = os.path.join(inputDir, ll[0])
# restraints, check them
targetDir = os.path.join(extractDir, entryName[1:3], entryName)
if not os.path.exists(targetDir):
casdUtil.extractCompressedFile(source, targetDir, entryName)
checkDir = casdUtil.getLowestSubDir(targetDir,
followDirs=('cns_format', ))
convertType = checkRestraintTypes(checkDir, entryName)
elif ll:
print entryName, 'ERROR, multifiles', ll
else:
print entryName, 'NONE'
def makeCcpnProject(entryName):
""" Execute conversion to CCPN project
"""
logFileHandle = None
try:
#entryName = casdUtil.getEntryName(info)
orgName = entryName.split('_')[0] + '_Org'
print 'Starting', entryName
logFileHandle = casdUtil.createLogFile(entryName, 'extractEntry')
# get CCPN project from Org data
#orgName = casdUtil.getEntryName(info, isOriginal=True)
path = os.path.join(allDataDir, orgName[1:3], orgName)
ppath = os.path.join(path, orgName)
ff = ppath + '.tgz'
if not (os.path.exists(ppath) or os.path.exists(ff)):
raise Exception("NO original CCPN project in %s" % path)
if not os.path.isdir(ppath):
casdUtil.extractCompressedFile(ff, path, entryName)
if not os.path.exists(ppath):
raise Exception("NO extracted CCPN project in %s" % path)
ccpnProject = genIo.loadProject(ppath, suppressGeneralDataDir=True)
# neutralize any other pending CASD-NMR projects
casdRun = casdUtil.prepareNmrCalcRun(ccpnProject, 'CING')
for run in casdRun.nmrCalcStore.findAllRuns(status='pending'):
if run is not casdRun:
run.status = 'provisional'
#
dataDir = os.path.join(allDataDir, entryName[1:3], entryName)
tmpdir = tempfile.mkdtemp(dir=casdConstants.topTmpDir)
try:
# Extract structure data
tmpstruc = os.path.join(tmpdir, 'structures')
src = casdUtil.getInputFile(entryName, 'structures')
casdUtil.extractCompressedFile(src,
tmpstruc,
entryName,
okExts=('pdb', ))
tmpstruc = casdUtil.getLowestSubDir(tmpstruc,
followDirs=('cns_format', ))
structureFiles = os.listdir(tmpstruc)
# Extract restraint data
tmprestr = os.path.join(tmpdir, 'restraints')
src = casdUtil.getInputFile(entryName,
'restraints',
ignoreErrors=True)
if src:
casdUtil.extractCompressedFile(src, tmprestr, entryName)
tmprestr = casdUtil.getLowestSubDir(
tmprestr, followDirs=('cns_format', ))
restraintFiles = os.listdir(tmprestr)
else:
restraintFiles = ()
print 'WARNING, %s no restraints found at %s' % (entryName,
src)
# read in data
# FormatConverter version
fcw = FormatConverterWrapper(ccpnProject=ccpnProject)
# dataIo version
#fcw = None
if structureFiles:
# NBNB uses Rasmus in-development trunk structure reading.
# WOrks well. Temporarily disabled
# read in structures
pdbFiles = [
x for x in structureFiles if any(
x.endswith(y) for y in casdConstants.pdbEndings)
]
floatFiles = [
x for x in structureFiles if x.endswith('.float')
]
if floatFiles:
# Use only pdb files with names that match float files
stems = set(x[:-6] for x in floatFiles)
pdbFiles = [x for x in pdbFiles if x[:-4] in stems]
pdbPaths = [os.path.join(tmpstruc, x) for x in pdbFiles]
if True:
#if fcw is None:
#Always use dataIo version
# dataIo version
ensemble = StructureIo.getStructureFromFiles(
ccpnProject.findFirstMolSystem(), pdbPaths)
if ensemble is None:
print '### Skipping %s, no structures loaded' % entryName
else:
print '### num files, ensemble', len(
pdbPaths), ensemble.ensembleId
casdRun.newStructureEnsembleData(
name=entryName, structureEnsemble=ensemble)
else:
# FormatConverter version
#fileInfo = fcw.determineFileInfo(pdbPaths[0])
if len(pdbPaths) != 1:
print 'WARNING %s pdb files, only one read. TBD FIX' % len(
pdbPaths)
dataType = 'coordinates'
formatName = 'pseudoPdb'
pdbPath = pdbPaths[0]
print 'Reading structure file', dataType, formatName, pdbPath
fcw.readFile(dataType, formatName, pdbPath)
# NBNB TODO 1) How to set up trying true PDB before pseudoPdb?
# 2) How to read several files into an ensemble?
# 3) How to get hold of the new ensemble for putting in NmrCalc
else:
print '### Skipping %s, no structure file' % entryName
# Make NmrCalc object for shift list
# NBNB consider later: if we are reading in assigned peaks,
# shifts may change. NBNB
shiftLists = casdRun.nmrCalcStore.nmrProject.findAllMeasurementLists(
className='ShiftList')
if len(shiftLists) == 1:
casdRun.newMeasurementListData(
name='Shiftlist', measurementList=shiftLists.pop())
else:
print 'WARNING. %s shift lists found, should be s' % len(
shiftLists)
# Restraints reading
if restraintFiles:
if fcw is None:
# NBNB TBD dataIo restraint reading to go here
#for rfile in restraintFiles:
# fileInfo = casdUtil.getFileInfo(tmprestr, rfile)
pass
else:
# FormatConverter version
restraintLists = []
for rfile in restraintFiles:
rpath = os.path.join(tmprestr, rfile)
fileInfo = fcw.determineFileInfo(rpath)
dataType = fileInfo.get('dataType')
formatName = fileInfo.get('formatName')
if dataType is None or formatName is None:
print 'Skipping unidentified restraint file', dataType, formatName, rfile
elif dataType not in (
'distanceConstraints',
'dihedralConstraints',
'rdcConstraints',
):
print 'Skipping wrong type of restraint file', dataType, formatName, rfile
else:
print 'Reading restraint file', dataType, formatName, rfile
fcw.readFile(dataType, formatName, rpath)
if fcw.conversionSuccess:
print("Successful restraint file read:\n%s" %
fcw.conversionInfo)
restraintLists.append(fcw.ccpnObjectOrList)
else:
print("Failed restraint file read:\n%s" %
fcw.conversionInfo)
if restraintLists:
print("Found restraint lists: %s" %
len(restraintLists))
casdRun.newConstraintStoreData(
constraintLists=restraintLists,
name='Restraintlists')
# linkResonances
print '### linking resonances'
linkingInfo = fcw.linkAllResonancesToAtoms()
finally:
shutil.rmtree(tmpdir, ignore_errors=True)
pass
# rename and package project
ccpnOutputDir = os.path.join(dataDir, entryName)
genIo.saveProject(ccpnProject,
newPath=ccpnOutputDir,
newProjectName=entryName,
checkValid=True,
removeExisting=True)
genIo.packageProject(ccpnProject, ccpnOutputDir)
shutil.rmtree(ccpnOutputDir)
ccpnOutputPath = ccpnOutputDir + '.tgz'
print 'SUCCESS, %s saved to %s' % (entryName, ccpnOutputPath)
return ccpnOutputPath
except:
print 'ERROR for %s' % (entryName)
traceback.print_exc(file=sys.stdout)
finally:
if logFileHandle is not None:
logFileHandle.close()
sys.stdout = sys.__stdout__