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|
# Copyright 2008 Nanorex, Inc. See LICENSE file for details.
"""
files_ios.py - provides functions to export a NE-1 model into IOS format as well
as import optimized sequences into NE-1
@author: Urmi
@version: $Id$
@copyright: 2008 Nanorex, Inc. See LICENSE file for details.
Note: This is only applicable to DNA/ RNA models (so is IOS)
"""
from xml.dom.minidom import DOMImplementation
from xml.dom import EMPTY_NAMESPACE, XML_NAMESPACE, XMLNS_NAMESPACE
from dna.model.DnaLadderRailChunk import DnaStrandChunk
from dna.model.DnaLadder import DnaLadder
from printFunc import PrettyPrint
import os, string, sys
from xml.dom.minidom import parse
from xml.parsers.expat import ExpatError
from dna.model.DnaStrand import DnaStrand
from PyQt4.Qt import QMessageBox
def getAllDnaStrands(assy):
"""
get all the DNA strands from the NE-1 part to figure out strand info
@param assy: the NE1 assy.
@type assy: L{assembly}
@return: a list of DNA strands
"""
dnaStrandList = []
def func(node):
if isinstance(node, assy.DnaStrand):
dnaStrandList.append(node)
assy.part.topnode.apply2all(func)
return dnaStrandList
def createTokenLibrary(doc,elemDoc):
"""
create Token library in the IOS file
@param: doc
@type: DOM Document
@param: elemDoc
@type: root element
"""
elemTokenLibrary = doc.createElement('TokenLibrary')
elemAtomicToken = doc.createElement('AtomicTokens')
#create element name and child text from key value pair
elemAtomicTokenA = doc.createElement('AtomicToken')
elemAtomicTokenA.appendChild(doc.createTextNode('A'))
elemAtomicToken.appendChild(elemAtomicTokenA)
elemAtomicTokenC = doc.createElement('AtomicToken')
elemAtomicTokenC.appendChild(doc.createTextNode('C'))
elemAtomicToken.appendChild(elemAtomicTokenC)
elemAtomicTokenG = doc.createElement('AtomicToken')
elemAtomicTokenG.appendChild(doc.createTextNode('G'))
elemAtomicToken.appendChild(elemAtomicTokenG)
elemAtomicTokenT = doc.createElement('AtomicToken')
elemAtomicTokenT.appendChild(doc.createTextNode('T'))
elemAtomicToken.appendChild(elemAtomicTokenT)
elemTokenLibrary.appendChild(elemAtomicToken)
# create wild card token
elemWildcardTokens = doc.createElement('WildcardTokens')
elemWildcardToken = doc.createElement('WildcardToken')
elemTokenT = doc.createElement('Token')
elemTokenT.appendChild(doc.createTextNode('N'))
elemWildcardToken.appendChild(elemTokenT)
elemAtomicEquivalentA = doc.createElement('AtomicEquivalent')
elemAtomicEquivalentA.appendChild(doc.createTextNode('A'))
elemWildcardToken.appendChild(elemAtomicEquivalentA)
elemAtomicEquivalentT = doc.createElement('AtomicEquivalent')
elemAtomicEquivalentT.appendChild(doc.createTextNode('T'))
elemWildcardToken.appendChild(elemAtomicEquivalentT)
elemAtomicEquivalentG = doc.createElement('AtomicEquivalent')
elemAtomicEquivalentG.appendChild(doc.createTextNode('G'))
elemWildcardToken.appendChild(elemAtomicEquivalentG)
elemAtomicEquivalentC = doc.createElement('AtomicEquivalent')
elemAtomicEquivalentC.appendChild(doc.createTextNode('C'))
elemWildcardToken.appendChild(elemAtomicEquivalentC)
elemWildcardTokens.appendChild(elemWildcardToken)
elemTokenLibrary.appendChild(elemWildcardTokens)
#append token library to the iso file
elemDoc.appendChild(elemTokenLibrary)
return
def createMappingLibrary(doc,elemDoc):
"""
create mapping library section for the NE-1 model file in the ios file
@param: doc
@type: DOM Document
@param: elemDoc
@type: root element
"""
elemMappingLibrary = doc.createElement('MappingLibrary')
elemMapping = doc.createElement('Mapping')
elemMapping.setAttribute('id', 'complement')
# A to T
elemTokenT = doc.createElement('Token')
elemFrom = doc.createElement('From')
elemFrom.appendChild(doc.createTextNode('A'))
elemTokenT.appendChild(elemFrom)
elemTo = doc.createElement('To')
elemTo.appendChild(doc.createTextNode('T'))
elemTokenT.appendChild(elemTo)
elemMapping.appendChild(elemTokenT)
# T to A
elemTokenT = doc.createElement('Token')
elemFrom = doc.createElement('From')
elemFrom.appendChild(doc.createTextNode('T'))
elemTokenT.appendChild(elemFrom)
elemTo = doc.createElement('To')
elemTo.appendChild(doc.createTextNode('A'))
elemTokenT.appendChild(elemTo)
elemMapping.appendChild(elemTokenT)
# C to G
elemTokenT = doc.createElement('Token')
elemFrom = doc.createElement('From')
elemFrom.appendChild(doc.createTextNode('C'))
elemTokenT.appendChild(elemFrom)
elemTo = doc.createElement('To')
elemTo.appendChild(doc.createTextNode('G'))
elemTokenT.appendChild(elemTo)
elemMapping.appendChild(elemTokenT)
# G to C
elemTokenT = doc.createElement('Token')
elemFrom = doc.createElement('From')
elemFrom.appendChild(doc.createTextNode('G'))
elemTokenT.appendChild(elemFrom)
elemTo = doc.createElement('To')
elemTo.appendChild(doc.createTextNode('C'))
elemTokenT.appendChild(elemTo)
elemMapping.appendChild(elemTokenT)
elemMappingLibrary.appendChild(elemMapping)
elemDoc.appendChild(elemMappingLibrary)
return
def createMapping(startIndex, endIndex):
dictionary = dict()
if startIndex < endIndex:
j=0
i = startIndex
while i <= endIndex :
dictionary[i] = j
j = j + 1
i = i + 1
else:
j=0
i = startIndex
while i >= endIndex :
dictionary[i] = j
j = j + 1
i = i - 1
return dictionary
def createComplementaryChunkInformation(strandList, chunkNameListInOrder, indexTupleListInOrder):
chunkAndComplementDict = dict()
#visited array for all strands so that chunk info do not get written twice
indexMappingList = []
visitedArray = []
for i in range(len(strandList)):
strand = strandList[i]
startIndex = indexTupleListInOrder[i][0][0]
endIndex = indexTupleListInOrder[i][len(indexTupleListInOrder[i])-1][1]
seqLen = len(strand.getStrandSequence())
indexMappingList.append(createMapping(startIndex, endIndex))
tempList = []
for j in range(seqLen):
tempList.append(0)
visitedArray.append(tempList)
#create complementary info
for strand in strandList:
strand_wholechain = strand.get_strand_wholechain()
for rail in strand_wholechain.rails():
atom = rail.baseatoms[0]
atomMate = atom.get_strand_atom_mate()
# do this only for double stranded DNA
if atomMate is not None:
#check visited array to see if complementary info has already been written
baseIndices = strand_wholechain.wholechain_baseindex_range_for_rail(rail)
index = strandList.index(strand)
tempList = []
tempList = [x[0] for x in indexTupleListInOrder[index]]
try:
index1 = tempList.index(baseIndices[0])
startIndex = baseIndices[0]
endIndex = baseIndices[1]
except ValueError:
index1 = tempList.index(baseIndices[1])
startIndex = baseIndices[1]
endIndex = baseIndices[0]
startIndexInVA = indexMappingList[index][startIndex]
endIndexInVA = indexMappingList[index][endIndex]
exist = 0
m = startIndexInVA
while m <= endIndexInVA:
if visitedArray[index][m] == 0:
exist = 0
break
else:
exist = 1
m = m + 1
if exist == 1:
#entry already exists
continue
else:
#need to create chunk and complementary chunk info
chunkName = chunkNameListInOrder[index][index1 + 1]
#mark visited array to be 1
m = startIndexInVA
while m <= endIndexInVA:
visitedArray[index][m] = 1
m = m + 1
#find complementary chunk Name
atomMateParent = atomMate.getDnaStrand()
strandRails = atom.molecule.ladder.strand_rails
assert len(strandRails) == 2
if rail == strandRails[0]:
complementaryRail = strandRails[1]
else:
complementaryRail = strandRails[0]
baseIndicesForComp = atomMateParent.get_strand_wholechain().wholechain_baseindex_range_for_rail(complementaryRail)
tempList = []
indexComp = strandList.index(atomMateParent)
tempList = [x[0] for x in indexTupleListInOrder[indexComp]]
try:
index1 = tempList.index(baseIndicesForComp[0])
startIndex = baseIndicesForComp[0]
endIndex = baseIndicesForComp[1]
except ValueError:
index1 = tempList.index(baseIndicesForComp[1])
startIndex = baseIndicesForComp[1]
endIndex = baseIndicesForComp[0]
startIndexInVA = indexMappingList[indexComp][startIndex]
endIndexInVA = indexMappingList[indexComp][endIndex]
compChunkName = chunkNameListInOrder[indexComp][index1 + 1]
m = startIndexInVA
while m <= endIndexInVA:
visitedArray[indexComp][m] = 1
m = m + 1
chunkAndComplementDict[chunkName] = compChunkName
return chunkAndComplementDict
def railImplementation(assy):
strandList = getAllDnaStrands(assy)
baseStringListInOrder = []
indexTupleListInOrder = []
chunkNameListInOrder = []
#initialization
for i in range(len(strandList)):
baseStringListInOrder.append([])
indexTupleListInOrder.append([])
chunkNameListInOrder.append([])
for strand in strandList:
strandID = strand.name
strandIndex = strandList.index(strand)
#wholechain_baseindex_range_for_rail(rail) can return sequences either
#in 3' or 5' sequences. Hence the final sequence should be compared with
# that of atoms in the bond direction and their corresponding basenames
# to figure out its directionality.
strand_wholechain = strand.get_strand_wholechain()
someList = []
if strand_wholechain:
for rail in strand_wholechain.rails():
baseList = []
for a in rail.baseatoms:
bases = a.getDnaBaseName()
aComp = a.get_strand_atom_mate()
parent = a.getDnaStrand()
if bases == 'X':
bases = 'N'
baseList.append(bases)
baseIndices = strand_wholechain.wholechain_baseindex_range_for_rail(rail)
baseString = ''.join(baseList)
if baseIndices[1] < baseIndices[0]:
baseStringFinal = baseString[::-1]
indexTuple = [baseIndices[1], baseIndices[0]]
else:
baseStringFinal = baseString
indexTuple = [baseIndices[0], baseIndices[1]]
someList.append( (indexTuple, baseStringFinal) )
someList.sort()
indexTupleListInOrder[strandIndex] = [x[0] for x in someList]
baseStringListInOrder[strandIndex] = [x[1] for x in someList]
checkStrandSequence = ''.join(baseStringListInOrder[strandIndex])
strandSeq = strand.getStrandSequence()
if strandSeq == checkStrandSequence[::-1]:
baseStringListInOrder[strandIndex].reverse()
indexTupleListInOrder[strandIndex].reverse()
#we also need to flip the order of the individual element in the tuple
for l in range(len(indexTupleListInOrder[strandIndex])):
indexTupleListInOrder[strandIndex][l].reverse()
#create names for each chunk within each strand
someList = []
for l in range(len(baseStringListInOrder[strandIndex])):
chunkName = strandID + '_chunk_' + str(l)
someList.append(chunkName)
chunkNameListInOrder[strandIndex] = someList
chunkNameListInOrder[strandIndex].insert(0, strandID)
chunkAndComplementDict = createComplementaryChunkInformation(strandList, chunkNameListInOrder, indexTupleListInOrder)
return chunkNameListInOrder, baseStringListInOrder, chunkAndComplementDict
def createStrands(doc,elemDoc, assy):
"""
create strand section for the NE-1 model file in the ios file
@param: doc
@type: DOM Document
@param: elemDoc
@type: root element
@param assy: the NE1 assy.
@type assy: L{assembly}
"""
chunkNameListInOrder, baseStringListInOrder, chunkAndComplementDict = railImplementation(assy)
#write the strands to the IOS export file
elemStrands = doc.createElement('Strands')
i = 0
while i < len(chunkNameListInOrder):
strandID = chunkNameListInOrder[i][0]
elemStrand = doc.createElement('Strand')
elemStrand.setAttribute('id',strandID)
for j in range(0, len(chunkNameListInOrder[i])-1):
chunkID = chunkNameListInOrder[i][j+1]
baseString = baseStringListInOrder[i][j]
baseString.replace('X','N')
elemRegion = doc.createElement('Region')
elemRegion.setAttribute('id', chunkID)
elemRegion.appendChild(doc.createTextNode(baseString))
elemStrand.appendChild(elemRegion)
i = i + 1
elemStrands.appendChild(elemStrand)
elemDoc.appendChild(elemStrands)
return chunkAndComplementDict
def createConstraints(doc,elemDoc, assy, compInfoDict):
"""
create constraints section for the NE-1 model file in the ios file
@param: doc
@type: DOM Document
@param: elemDoc
@type: root element
@param assy: the NE1 assy.
@type assy: L{assembly}
"""
# write the constraints
elemConstraints = doc.createElement('Constraints')
elemConstraintGroup = doc.createElement('ios:ConstraintGroup')
elemConstraintGroup.setAttribute('strict', '1')
for key in compInfoDict:
elemMatch = doc.createElement('ios:Match')
elemMatch.setAttribute('mapping', 'complement')
elemConstraintRegion = doc.createElement('Region')
elemConstraintRegion.setAttribute('ref',key)
elemMatch.appendChild(elemConstraintRegion)
elemConstraintRegion = doc.createElement('Region')
elemConstraintRegion.setAttribute('ref',compInfoDict[key])
elemConstraintRegion.setAttribute('reverse', '1')
elemMatch.appendChild(elemConstraintRegion)
elemConstraintGroup.appendChild(elemMatch)
elemConstraints.appendChild(elemConstraintGroup)
elemDoc.appendChild(elemConstraints)
return
#export to IOS format
def exportToIOSFormat(assy, fileName):
"""
Writes the IOS file
@param assy: the NE1 assy.
@type assy: L{assembly}
@param: IOS output file in XML
@type: string
"""
if fileName == '':
print "No file selected to export"
return
d = DOMImplementation()
#create doctype
doctype = DOMImplementation.createDocumentType(d,'ios', None, None)
#create empty DOM Document and get root element
doc = DOMImplementation.createDocument(d, EMPTY_NAMESPACE,'ios', doctype)
elemDoc = doc.documentElement
elemDoc.setAttributeNS(XMLNS_NAMESPACE, "xmlns:ios", "http://www.parabon.com/namespaces/inSeqioOptimizationSpecification")
elemDoc.setAttributeNS(XMLNS_NAMESPACE, "xmlns:xsi", "http://www.w3.org/2001/XMLSchema-instance")
createTokenLibrary(doc, elemDoc)
createMappingLibrary(doc,elemDoc)
compInfoDict = createStrands(doc, elemDoc, assy)
createConstraints(doc, elemDoc, assy, compInfoDict)
#print doc to file
f = open(fileName,'w')
PrettyPrint(doc,f)
f.close()
# don't know how to set the IOS prefix, so processing text to
# include that
f = open(fileName,'r')
allLines=f.readlines()
allLines[1] = "<ios:IOS xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xmlns:ios='http://www.parabon.com/namespaces/inSeqioOptimizationSpecification'>\n"
allLines[len(allLines)-1] = "</ios:IOS>\n"
f.close()
#write the document all over to reflect the changes
f = open(fileName,'w')
f.writelines(allLines)
f.close()
return
# UM 20080618: IOS IMPORT FUNCTIONS
def importFromIOSFile(assy, fileName1):
"""
Imports optimized sequences to NE-1 from IOS file
@param assy: the NE1 assy.
@type assy: L{assembly}
@param fileName1: IOS Import file
@type fileName1: string
@return: Returns True or False based on whether import was successful
@note: Since DNA Strand Chunks do not get stored in the mmp file, there's no
way, chunk by chunk info can be verified between the structure on the
NE-1 window and that in the IOS file. The most that can be done is to
verify the name of the strand Name info and their lengths. For instance
if two NE-1 structures have the same name and number of strands,each
of same length, but their pairing info is different, there's no way
to check that and the sequences will get imported anyways. There IOS
import happens at the user's risk.
"""
strandsOnScreen = checkStrandsOnNE_1Window(assy)
if strandsOnScreen == False:
msg = "Cannot import since currently IOS import is supported only for DNA strands and there are no DNA strands on the screen. There is also no support for importing into clipboard."
QMessageBox.warning(assy.win, "Warning!", msg)
return False
fileName2 = doInitialProcessingOnXMLFile(fileName1)
strandNameSeqDict = getHybridizationInfo(fileName2)
if strandNameSeqDict is None:
# Can remove the temp file
if os.path.exists(fileName2):
os.remove(fileName2)
return False
infoCorrect = verifyStructureInfo(assy, strandNameSeqDict)
if infoCorrect:
#import optimized bases from the IOS file
importBases(assy, strandNameSeqDict)
else:
if os.path.exists(fileName2):
os.remove(fileName2)
return False
if os.path.exists(fileName2):
os.remove(fileName2)
return True
def checkStrandsOnNE_1Window(assy):
"""
Checks to see if at least one DNA strand exists on the NE-1 window
@param part: the NE1 part.
@type part: L{assembly}
@return: True or False depending on whether there are DNA strands on the
NE-1 window
"""
count = 0
part = assy.part
if hasattr(part.topnode, 'members'):
for node in part.topnode.members:
if hasattr(node,'members'):
if node.members is None:
return False
for nodeChild in node.members:
if isinstance(nodeChild, assy.DnaStrand):
count = count +1
else:
if isinstance(node, assy.DnaStrand):
count = count +1
if count >= 1:
return True
else:
return False
def importBases(assy, strandNameSeqDict):
"""
Imports optimized bases, currently stored in strandNameSeqDict dictionary
@param assy: the NE1 assy.
@type assy: L{assembly}
@param strandNameSeqDict: the dictionary containing the strand names and
sequences from the IOS import file
@type strandNameSeqDict: dict
"""
def func(node):
if isinstance(node, assy.DnaStrand):
#retrive its name and see if it exists in the dictionary, if yes
# then assign the base sequence
try:
seq = strandNameSeqDict[node.name]
node.setStrandSequence(seq, False)
for node in assy.part.topnode.members:
for nodeChild in node.members:
if isinstance(nodeChild, assy.DnaStrand):
seq = nodeChild.getStrandSequence()
except KeyError:
msg = "Cannot import IOS file since strand %s does not exist in the IOS file" % node.name
QMessageBox.warning(assy.win, "Warning!", msg)
return
assy.part.topnode.apply2all(func)
#if we are in the Build DNA mode, update the LineEdit that displays the
# sequences
win = assy.win
if win.commandSequencer.currentCommand.commandName == 'DNA_STRAND':
win.commandSequencer.currentCommand.updateSequence()
return
def getStrandsBaseInfoFromNE_1(assy):
"""
Obtains the strand chunk names and their corresponding base string of the
NE-1 part
@param part: the NE1 part.
@type part: L{assembly}
@return: strand list and basestring list from NE-1
"""
strandList = getAllDnaStrands(assy)
strandListFromNE_1 = []
baseStringListFromNE_1 = []
for strand in strandList:
strandID = strand.name
#just get the name of the strand
strandListFromNE_1.append(strandID)
baseString = strand.getStrandSequence()
baseStringListFromNE_1.append(baseString)
return strandListFromNE_1, baseStringListFromNE_1
def verifyStructureInfo(assy, iosSeqNameDict):
"""
Verify that the structure info in the IOS file matches with that of the NE-1 part.
@param part: the NE1 part.
@type part: L{assembly}
@param iosSeqNameDict: dictionary containing strand and basestring
from the IOS file
@type compInfoDict: dict
@return: True or False based on if the structure in the IOS file matches up
with the structure in the NE-1 window.
"""
strandListFromNE_1, baseStringListFromNE_1 = getStrandsBaseInfoFromNE_1(assy)
#check their lengths first
dictLength = len(iosSeqNameDict)
strandListFromNE_1Length = len(strandListFromNE_1)
if dictLength != strandListFromNE_1Length:
msg = "IOS import aborted since the number of strands in the IOS file "\
"does not equal the number of strands in the current model."
QMessageBox.warning(assy.win, "Warning!", msg)
return False
for strand in iosSeqNameDict:
baseString = iosSeqNameDict[strand]
try:
index = strandListFromNE_1.index(strand)
baseStringFromNE_1 = baseStringListFromNE_1[index]
except ValueError:
msg = "IOS import aborted since strand '%s' in the IOS file does"\
"not exist in the current model." % strand
QMessageBox.warning(assy.win, "Warning!", msg)
return False
if len(baseStringFromNE_1) != len(baseString):
msg = "IOS import aborted since the length of strand '%s' "\
"(%s bases) in the current model does not match the length "\
"of strand '%s' found in the IOS file (%d bases)." % \
(strandListFromNE_1[index],
len(baseStringFromNE_1),
strand,
len(baseString))
QMessageBox.warning(assy.win, "Warning!", msg)
return False
return True
def doInitialProcessingOnXMLFile(fileName1):
"""
do initial preprocessing on the file so that its acceptable by the parser
from xml.dom.minidom
@param fileName2: IOS import file
@type fileName2: string
@retun: Temporary file that is read by the xml.dom.minidom
"""
#its wierd, sometimes even with the prefix, the ExpatError exception does not
#show up. Do n't know what's going on! Anyways the prefix ios is not needed
#for any of the NE-1 processing and so it's better to be on the safe side!
f1 = open(fileName1, 'r')
allLines=f1.readlines()
f1.close()
#create a temporary file with the prefixes removed, make sure that you remove
#this file at the end of processing
fileName2 = "temp.xml"
f2 = open(fileName2, 'w')
for line in allLines:
if line.find("<ios:")!= -1:
line = line.replace("<ios:","<")
if line.find("</ios:")!= -1:
line = line.replace("</ios:","</")
f2.writelines(line)
f2.close()
return fileName2
def getHybridizationInfo(fileName2):
"""
Process this temporary file for strand chunk info. At the same time, we
check whether its a proper IOS file.
@param fileName2: IOS import file
@type fileName2: string
@return: a dictionary containing (strand, sequence)
"""
try:
doc = parse(fileName2)
except ExpatError:
msg = "Cannot import IOS file, since its not in correct XML format"
QMessageBox.warning(assy.win, "Warning!", msg)
return None
#need to distinguish between regions for mapping and simple strand regions
# hence get strand
strandList = doc.getElementsByTagName("Strand")
if len(strandList) == 0:
msg = "Cannot import IOS file since no strands to import"
QMessageBox.warning(assy.win, "Warning!", msg)
return None
strandNameList = []
strandSeqList = []
#Within each strand access all regions
for i in range(len(strandList)):
strandNameList.append(str(strandList.item(i).getAttribute("id")))
regionList = strandList.item(i).getElementsByTagName("Region")
#each strand needs to have at least one region and so if one of them
#does not have it, then it is not a correct IOS file and you should return
# without bothering to process the rest of the file.
# So far IOS file format is concerned, single strand chunks do not neeed
# to be in a Region node. However, without the ID of the region, we have
# no way to read it into NE-1 and hence this import is invalid.
if len(regionList) == 0:
msg = "Cannot import IOS file: strand does not have any region, not a correct IOS file format"
QMessageBox.warning(assy.win, "Warning!", msg)
return None
tempStrandSeq = ''
for j in range(len(regionList)):
#get new base sequence after IOS optimization
tempBaseString = ''
if regionList.item(j).childNodes.item(0) is not None:
tempBaseString = str(regionList.item(j).childNodes.item(0).toxml())
#if the base string is empty, there's no point of analyzing any
#further either
if tempBaseString== '':
msg = "Cannot import IOS file: strand region does not have any bases, not a correct IOS file format"
QMessageBox.warning(assy.win, "Warning!", msg)
return None
tempStrandSeq = tempStrandSeq + tempBaseString
strandSeqList.append(tempStrandSeq)
strandNameSeqDict = dict(zip(strandNameList, strandSeqList))
return strandNameSeqDict
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