def importStarChemicalShifts(ccpnProject, inputDir, guiRoot, allowPopups=1, minimalPrompts=0, verbose=1, **presets):
print "JFD: now in importStarChemicalShifts"
# formatCns = CnsFormat(ccpnProject, guiRoot, verbose=verbose, minimalPrompts=minimalPrompts, allowPopups=allowPopups, **presets)
formatNmrStarFormat = NmrStarFormat(ccpnProject, guiRoot, verbose=verbose, minimalPrompts=minimalPrompts,
allowPopups=allowPopups, **presets)
ccpnShiftListOfList = []
# Actually just one but this is less time to code;-)
globPattern = inputDir + '/*_21.str'
fileList = glob(globPattern)
nTdebug("From %s will read files: %s" % (globPattern, fileList))
for fn in fileList:
fnBaseName = os.path.basename(fn).split('.')[0]
shiftList = formatNmrStarFormat.readShifts(fn, minimalPrompts=minimalPrompts, verbose=verbose)
if not shiftList:
nTerror("Failed to read")
return True
shiftList.setName(fnBaseName)
ccpnShiftListOfList.append(shiftList)
# Find and print this shiftList in the CCPN data model. Just to check lookup.
shiftList = ccpnProject.currentNmrProject.findFirstMeasurementList(className = 'ShiftList')
print 'ShiftList: [%s]' % shiftList
keywds = getDeepByKeysOrDefault(presets, {}, READ_SHIFTS, KEYWORDS)
if keywds:
nTmessage("In importStarChemicalShifts using keywds...")
nTdebug(str(keywds))
shiftList = getDeepByKeys(ccpnShiftListOfList, 0) # no need to repeat
nTdebug("First shiftList: %s" % shiftList)
if shiftList == None:
nTerror("Failed to get shiftList again.")
return True
# nmrConstraintStore = shiftList.nmrConstraintStore
# structureGeneration = nmrConstraintStore.findFirstStructureGeneration()
formatNmrStarFormat.linkResonances(
forceDefaultChainMapping=1, # may be overwritten by using forceChainMappings.
globalStereoAssign=1,
setSingleProchiral=1,
setSinglePossEquiv=1,
# strucGen=structureGeneration,
allowPopups=allowPopups, minimalPrompts=minimalPrompts, verbose=verbose, **keywds)
def importStarChemicalShifts(ccpnProject,
inputDir,
guiRoot,
allowPopups=1,
minimalPrompts=0,
verbose=1,
**presets):
print "JFD: now in importStarChemicalShifts"
# formatCns = CnsFormat(ccpnProject, guiRoot, verbose=verbose, minimalPrompts=minimalPrompts, allowPopups=allowPopups, **presets)
formatNmrStarFormat = NmrStarFormat(ccpnProject,
guiRoot,
verbose=verbose,
minimalPrompts=minimalPrompts,
allowPopups=allowPopups,
**presets)
ccpnShiftListOfList = []
# Actually just one but this is less time to code;-)
globPattern = inputDir + '/*_21.str'
fileList = glob(globPattern)
nTdebug("From %s will read files: %s" % (globPattern, fileList))
for fn in fileList:
fnBaseName = os.path.basename(fn).split('.')[0]
shiftList = formatNmrStarFormat.readShifts(
fn, minimalPrompts=minimalPrompts, verbose=verbose)
if not shiftList:
nTerror("Failed to read")
return True
shiftList.setName(fnBaseName)
ccpnShiftListOfList.append(shiftList)
# Find and print this shiftList in the CCPN data model. Just to check lookup.
shiftList = ccpnProject.currentNmrProject.findFirstMeasurementList(
className='ShiftList')
print 'ShiftList: [%s]' % shiftList
keywds = getDeepByKeysOrDefault(presets, {}, READ_SHIFTS, KEYWORDS)
if keywds:
nTmessage("In importStarChemicalShifts using keywds...")
nTdebug(str(keywds))
shiftList = getDeepByKeys(ccpnShiftListOfList, 0) # no need to repeat
nTdebug("First shiftList: %s" % shiftList)
if shiftList == None:
nTerror("Failed to get shiftList again.")
return True
# nmrConstraintStore = shiftList.nmrConstraintStore
# structureGeneration = nmrConstraintStore.findFirstStructureGeneration()
formatNmrStarFormat.linkResonances(
forceDefaultChainMapping=
1, # may be overwritten by using forceChainMappings.
globalStereoAssign=1,
setSingleProchiral=1,
setSinglePossEquiv=1,
# strucGen=structureGeneration,
allowPopups=allowPopups,
minimalPrompts=minimalPrompts,
verbose=verbose,
**keywds)
