def _processComplCheck(self, fullName):
"""
Put parsed data of all models into CING data model
Return None for success or True for error.
Example of processed data structure attached to say a residue:
"wattos": {
"COMPCHK": {
"valeList": [ 0.009, 0.100 ],
"qualList": ["POOR", "GOOD" ]},
"BLABLACHK": {
"valeList": [ 0.009, 0.100 ],
}}
"""
# nTdetail("==> Processing the Wattos results into CING data model")
# Assemble the atom, residue and molecule specific checks
# set the formats of each check easy printing
# self.molecule.setAllChildrenByKey( WHATIF_STR, None)
self.molecule.wattos = self # is self and that's asking for luggage
# sorting on mols, residues, and atoms
# nTmessage(" for self.checks: " + repr(self.checks))
# nTdebug(" for self.checks count: %s" % len(self.checks))
starFile = File()
starFile.filename = fullName
if starFile.read():
nTerror("Failed to read star file: %s" % fullName)
return True
# end if
sfList = starFile.getSaveFrames(category="NOE_completeness_statistics")
if not sfList or len(sfList) != 1:
nTerror("Failed to get single saveframe but got list of: [%s]" %
sfList)
return True
saveFrameCompl = sfList[0]
tagTableComplHeader = saveFrameCompl.tagtables[0]
completenessMol = tagTableComplHeader.getFloat(
"_NOE_completeness_stats.Completeness_cumulative_pct", 0)
noe_compl_obs = tagTableComplHeader.getInt(
"_NOE_completeness_stats.Constraint_observed_count", 0)
noe_compl_exp = tagTableComplHeader.getInt(
"_NOE_completeness_stats.Constraint_expected_count", 0)
noe_compl_mat = tagTableComplHeader.getInt(
"_NOE_completeness_stats.Constraint_matched_count", 0)
self.molecule.setDeepByKeys(completenessMol, WATTOS_STR, COMPLCHK_STR,
VALUE_LIST_STR)
self.molecule.setDeepByKeys(noe_compl_obs, WATTOS_STR, OBS_COUNT_STR,
VALUE_LIST_STR)
self.molecule.setDeepByKeys(noe_compl_exp, WATTOS_STR, EXP_COUNT_STR,
VALUE_LIST_STR)
self.molecule.setDeepByKeys(noe_compl_mat, WATTOS_STR, MAT_COUNT_STR,
VALUE_LIST_STR)
tagTableComplBody = saveFrameCompl.tagtables[3]
entityAssemblyIdList = tagTableComplBody.getIntListByColumnName(
"_NOE_completeness_comp.Entity_assembly_ID")
compIndexIdList = tagTableComplBody.getIntListByColumnName(
"_NOE_completeness_comp.Comp_index_ID")
compIdList = tagTableComplBody.getStringListByColumnName(
"_NOE_completeness_comp.Comp_ID")
obsAtomCountList = tagTableComplBody.getIntListByColumnName(
"_NOE_completeness_comp.Obs_atom_count")
obsCountList = tagTableComplBody.getIntListByColumnName(
"_NOE_completeness_comp.Constraint_observed_count")
expCountList = tagTableComplBody.getIntListByColumnName(
"_NOE_completeness_comp.Constraint_expected_count")
matCountList = tagTableComplBody.getIntListByColumnName(
"_NOE_completeness_comp.Constraint_matched_count")
completenessResidueList = tagTableComplBody.getFloatListByColumnName(
"_NOE_completeness_comp.Completeness_cumulative_pct")
detailsList = tagTableComplBody.getStringListByColumnName(
"_NOE_completeness_comp.Details")
for i, completenessResidue in enumerate(completenessResidueList):
entityAssemblyId = entityAssemblyIdList[i]
compIndexId = compIndexIdList[i]
compId = compIdList[i]
obsAtomCount = obsAtomCountList[i]
obsCount = obsCountList[i]
expCount = expCountList[i]
matCount = matCountList[i]
details = detailsList[i]
wattosTuple = (entityAssemblyId, compIndexId, compId)
residue = self.locateWattosResidue(*wattosTuple)
if not residue:
nTerror("Failed to find Wattos residue in CING: %s %s %s" %
(wattosTuple))
return True
residueWattosDic = residue.setdefault(WATTOS_STR, NTdict())
complDic = residueWattosDic.setdefault(COMPLCHK_STR, NTdict())
# "valeList": [ 0.009]
# "qualList": [">sigma" ]
complDic[VALUE_LIST_STR] = completenessResidue
complDic[QUAL_LIST_STR] = details
residueWattosDic.setDeepByKeys(obsAtomCount, OBS_ATOM_COUNT_STR,
VALUE_LIST_STR)
residueWattosDic.setDeepByKeys(obsCount, OBS_COUNT_STR,
VALUE_LIST_STR)
residueWattosDic.setDeepByKeys(expCount, EXP_COUNT_STR,
VALUE_LIST_STR)
residueWattosDic.setDeepByKeys(matCount, MAT_COUNT_STR,
VALUE_LIST_STR)
def _processComplCheck(self, fullName):
"""
Put parsed data of all models into CING data model
Return None for success or True for error.
Example of processed data structure attached to say a residue:
"wattos": {
"COMPCHK": {
"valeList": [ 0.009, 0.100 ],
"qualList": ["POOR", "GOOD" ]},
"BLABLACHK": {
"valeList": [ 0.009, 0.100 ],
}}
"""
# nTdetail("==> Processing the Wattos results into CING data model")
# Assemble the atom, residue and molecule specific checks
# set the formats of each check easy printing
# self.molecule.setAllChildrenByKey( WHATIF_STR, None)
self.molecule.wattos = self # is self and that's asking for luggage
# sorting on mols, residues, and atoms
# nTmessage(" for self.checks: " + repr(self.checks))
# nTdebug(" for self.checks count: %s" % len(self.checks))
starFile = File()
starFile.filename = fullName
if starFile.read():
nTerror("Failed to read star file: %s" % fullName)
return True
# end if
sfList = starFile.getSaveFrames(category = "NOE_completeness_statistics")
if not sfList or len(sfList) != 1:
nTerror("Failed to get single saveframe but got list of: [%s]" % sfList)
return True
saveFrameCompl = sfList[0]
tagTableComplHeader = saveFrameCompl.tagtables[0]
completenessMol = tagTableComplHeader.getFloat("_NOE_completeness_stats.Completeness_cumulative_pct", 0)
noe_compl_obs = tagTableComplHeader.getInt("_NOE_completeness_stats.Constraint_observed_count", 0)
noe_compl_exp = tagTableComplHeader.getInt("_NOE_completeness_stats.Constraint_expected_count", 0)
noe_compl_mat = tagTableComplHeader.getInt("_NOE_completeness_stats.Constraint_matched_count", 0)
self.molecule.setDeepByKeys(completenessMol, WATTOS_STR, COMPLCHK_STR, VALUE_LIST_STR)
self.molecule.setDeepByKeys(noe_compl_obs , WATTOS_STR, OBS_COUNT_STR, VALUE_LIST_STR)
self.molecule.setDeepByKeys(noe_compl_exp , WATTOS_STR, EXP_COUNT_STR, VALUE_LIST_STR)
self.molecule.setDeepByKeys(noe_compl_mat , WATTOS_STR, MAT_COUNT_STR, VALUE_LIST_STR)
tagTableComplBody = saveFrameCompl.tagtables[3]
entityAssemblyIdList = tagTableComplBody.getIntListByColumnName("_NOE_completeness_comp.Entity_assembly_ID")
compIndexIdList = tagTableComplBody.getIntListByColumnName("_NOE_completeness_comp.Comp_index_ID")
compIdList = tagTableComplBody.getStringListByColumnName("_NOE_completeness_comp.Comp_ID")
obsAtomCountList = tagTableComplBody.getIntListByColumnName("_NOE_completeness_comp.Obs_atom_count")
obsCountList = tagTableComplBody.getIntListByColumnName("_NOE_completeness_comp.Constraint_observed_count")
expCountList = tagTableComplBody.getIntListByColumnName("_NOE_completeness_comp.Constraint_expected_count")
matCountList = tagTableComplBody.getIntListByColumnName("_NOE_completeness_comp.Constraint_matched_count")
completenessResidueList = tagTableComplBody.getFloatListByColumnName("_NOE_completeness_comp.Completeness_cumulative_pct")
detailsList = tagTableComplBody.getStringListByColumnName("_NOE_completeness_comp.Details")
for i, completenessResidue in enumerate(completenessResidueList):
entityAssemblyId = entityAssemblyIdList[i]
compIndexId = compIndexIdList[i]
compId = compIdList[i]
obsAtomCount = obsAtomCountList[i]
obsCount = obsCountList [i]
expCount = expCountList [i]
matCount = matCountList [i]
details = detailsList[i]
wattosTuple = (entityAssemblyId, compIndexId, compId)
residue = self.locateWattosResidue(*wattosTuple)
if not residue:
nTerror("Failed to find Wattos residue in CING: %s %s %s" % (wattosTuple))
return True
residueWattosDic = residue.setdefault(WATTOS_STR, NTdict())
complDic = residueWattosDic.setdefault(COMPLCHK_STR, NTdict())
# "valeList": [ 0.009]
# "qualList": [">sigma" ]
complDic[VALUE_LIST_STR] = completenessResidue
complDic[QUAL_LIST_STR] = details
residueWattosDic.setDeepByKeys(obsAtomCount, OBS_ATOM_COUNT_STR, VALUE_LIST_STR)
residueWattosDic.setDeepByKeys(obsCount, OBS_COUNT_STR, VALUE_LIST_STR)
residueWattosDic.setDeepByKeys(expCount, EXP_COUNT_STR, VALUE_LIST_STR)
residueWattosDic.setDeepByKeys(matCount, MAT_COUNT_STR, VALUE_LIST_STR)
def getMolTypes():
'Return True on error'
outputFile = 'moltypes.csv'
pdbList = PDBEntryLists.getBmrbNmrGridEntries()[0:2]
#pdbList = PDBEntryLists.getBmrbNmrGridEntries()
#pdbList=['1a03']
#pdbList=['1brv']
print "Read pdb entries from NMR Restraints Grid:", len( pdbList )
pdbList.sort()
molTypes = {}
seq_length = {}
for entry in pdbList:
try:
inputFN = os.path.join(starDir,entry,entry+'_wattos.str')
headFN = os.path.join(tmpDir, entry+'_head.str')
f = File()
saveFrameRegExList = [r"^save_.*constraints", r"^save_conformer"]
f.getHeader(saveFrameRegExList, inputFN, headFN)
f.filename = headFN
f.read()
os.unlink( f.filename ) # removing temp file.
molTypesPerEntry = {}
molTypes[entry] = molTypesPerEntry
seq_lengthPerEntry = {}
seq_length[entry] = seq_lengthPerEntry
sfList = f.getSaveFrames( category = 'entity')
for node in sfList:
tT = node.tagtables[0]
# print tT
typeIdx = tT.tagnames.index('_Entity.Type')
# print typeIdx
type = tT.tagvalues[typeIdx][0]
poltype = ''
if '_Entity.Polymer_type' in tT.tagnames:
poltypeIdx = tT.tagnames.index('_Entity.Polymer_type')
# print poltypeIdx
poltype = tT.tagvalues[poltypeIdx][0]
# print "type", type, ", and poltype", poltype
key = type +'/' + poltype
if molTypesPerEntry.has_key(key):
molTypesPerEntry[key] += 1
else:
molTypesPerEntry[key] = 1
lengthIdx = -1
if '_Entity.Number_of_monomers' in tT.tagnames:
lengthIdx = tT.tagnames.index('_Entity.Number_of_monomers')
if lengthIdx>=0:
length = string.atoi(tT.tagvalues[lengthIdx][0])
else:
length = 0
if seq_lengthPerEntry.has_key(key):
seq_lengthPerEntry[key] += length
else:
seq_lengthPerEntry[key] = length
for key in molTypes[entry].keys():
str = entry+","+key+','+`molTypes[entry][key]`+','+`seq_length[entry][key]`
print str
except KeyboardInterrupt:
print "ERROR: Caught KeyboardInterrupt will exit(1)"
return True
except Exception, info:
print "Skipping entry: ", entry, info
seq_length = {}
for entry in pdbList:
try:
inputFN = os.path.join(starDir, entry, entry + '_wattos.str')
headFN = os.path.join(tmpDir, entry + '_head.str')
f = File()
saveFrameRegExList = [r"^save_.*constraints", r"^save_conformer"]
f.getHeader(saveFrameRegExList, inputFN, headFN)
f.filename = headFN
f.read()
os.unlink(f.filename) # removing temp file.
molTypesPerEntry = {}
molTypes[entry] = molTypesPerEntry
seq_lengthPerEntry = {}
seq_length[entry] = seq_lengthPerEntry
sfList = f.getSaveFrames(category='entity')
for node in sfList:
tT = node.tagtables[0]
# print tT
typeIdx = tT.tagnames.index('_Entity.Type')
# print typeIdx
type = tT.tagvalues[typeIdx][0]
poltype = ''
if '_Entity.Polymer_type' in tT.tagnames:
poltypeIdx = tT.tagnames.index('_Entity.Polymer_type')
# print poltypeIdx
poltype = tT.tagvalues[poltypeIdx][0]
# print "type", type, ", and poltype", poltype
key = type + '/' + poltype
if molTypesPerEntry.has_key(key):
