def RetriveHeadAndExperimentalInfoFromCIFFile(Infile):
"""Retrieve header information from CIF file. """
Classification, DepositionDate, IDCode, ExperimentalTechnique, Resolution = [
"Not Available"
] * 5
Lines = MiscUtil.GetTextLines(Infile)
# IDCode...
for Line in Lines:
if re.match("^_struct_keywords.entry_id", Line, re.I):
IDCode = re.sub("^_struct_keywords.entry_id", "", Line, re.I)
IDCode = IDCode.strip() if len(IDCode.strip()) else "Not Available"
break
# Classification...
for Line in Lines:
if re.match("^_struct_keywords.pdbx_keywords", Line, re.I):
Classification = re.sub("^_struct_keywords.pdbx_keywords", "",
Line, re.I)
Classification = Classification.strip() if len(
Classification.strip()) else "Not Available"
break
# Deposition date...
for Line in Lines:
if re.match("^_pdbx_database_status.recvd_initial_deposition_date",
Line, re.I):
DepositionDate = re.sub(
"^_pdbx_database_status.recvd_initial_deposition_date", "",
Line, re.I)
DepositionDate = DepositionDate.strip() if len(
DepositionDate.strip()) else "Not Available"
break
# Experimental technique...
for Line in Lines:
if re.match("^_exptl.method", Line, re.I):
ExperimentalTechnique = re.sub("(_exptl.method|')",
"",
Line,
flags=re.I)
ExperimentalTechnique = ExperimentalTechnique.strip() if len(
ExperimentalTechnique.strip()) else "Not Available"
break
# Resolution...
for Line in Lines:
if re.match("^_reflns.d_resolution_high", Line, re.I):
Resolution = re.sub("^_reflns.d_resolution_high", "", Line, re.I)
Resolution = Resolution.strip() if len(
Resolution.strip()) else "Not Available"
break
return Classification, DepositionDate, IDCode, ExperimentalTechnique, Resolution
def RetriveHeadAndExperimentalInfoFromPDBFile(Infile):
"""Retrieve header and experimental information from PDB file. """
Classification, DepositionDate, IDCode, ExperimentalTechnique, Resolution = [
"Not Available"
] * 5
Lines = MiscUtil.GetTextLines(Infile)
# Retrieve header info...
for Line in Lines:
if re.match("^HEADER", Line, re.I):
# Format: 10x40s9s3x4s
FormatSize = 66
Line = PrepareLineForFormatSize(Line, FormatSize)
Classification = Line[10:50]
DepositionDate = Line[50:59]
IDCode = Line[62:66]
Classification = Classification.strip() if len(
Classification.strip()) else "Not Available"
DepositionDate = DepositionDate.strip() if len(
DepositionDate.strip()) else "Not Available"
IDCode = IDCode.strip() if len(IDCode.strip()) else "Not Available"
break
# Retrieve experimental info...
for Line in Lines:
if re.match("^EXPDTA", Line, re.I):
ExperimentalTechnique = re.sub("^EXPDTA", "", Line, re.I)
ExperimentalTechnique = ExperimentalTechnique.strip()
elif re.match("^REMARK 2 RESOLUTION.", Line, re.I):
if re.search("NOT APPLICABLE", Line, re.I):
Resolution = "NOT APPLICABLE"
else:
FormatSize = 70
Line = PrepareLineForFormatSize(Line, FormatSize)
Resolution = Line[22:70]
Resolution = Resolution.strip() if len(
Resolution.strip()) else "Not Available"
elif re.match("^(ATOM|HETATM)", Line, re.I):
break
return Classification, DepositionDate, IDCode, ExperimentalTechnique, Resolution
