def rgCluster(graph, lowerBound, upperBound, enforceTrace = True):
clusters = []
clusterPointers = {}
clusterPos = {}
nodeClusters = {}
weightMap = []
absorbed = set()
cantConnects = set()
for s in range(len(lowerBound)):
for a in range(lowerBound[s], upperBound[s]):
clusters.append([a])
idx = len(clusters)-1
nodeClusters[a] = idx
weightMap.append({})
clusterPos[idx] = {s : a}
clusterPointers[idx] = {s : (idx-1 if idx > lowerBound[s] else None, idx+1 if idx < upperBound[s]-1 else None)}
heap = buildHeap(graph, nodeClusters, weightMap, lowerBound, upperBound)
Configs.log("Built a heap of size {}..".format(len(heap)))
crunchHeap(graph, heap, clusters, nodeClusters, clusterPos, clusterPointers, weightMap, cantConnects, absorbed, enforceTrace)
#c2 = [sorted(c) for c in clusters if len(c) > 0]
#c2.sort(key= lambda l : graph.matSubPosMap[l[0]])
#for c in c2:
# print(c)
if enforceTrace:
clusters = orderClusters(graph, clusters, nodeClusters, lowerBound, upperBound)
#for c in clusters:
# print(sorted(c))
return clusters
def rgSearch(graph):
Configs.log("Finding graph trace with region-growing search..")
k = len(graph.context.subalignments)
lowerBound = [graph.subsetMatrixIdx[i] for i in range(k)]
upperBound = [graph.subsetMatrixIdx[i] + graph.subalignmentLengths[i] for i in range(k)]
graph.clusters = rgCluster(graph, lowerBound, upperBound, True)
def buildSubsetsKMH(context, subsetsDir):
tempDir = os.path.join(subsetsDir, "initial_tree")
Configs.log(
"Building KMH decomposition on {} with skeleton size {}/{}..".format(
context.sequencesPath, Configs.decompositionSkeletonSize, 1000))
time1 = time.time()
initialTreePath, initialAlignPath, unusedTaxa = buildInitialTreeAlign(
tempDir, context.sequencesPath)
if len(unusedTaxa) == 0:
subsetPaths = treeutils.decomposeGuideTree(
tempDir, initialAlignPath, initialTreePath,
Configs.decompositionMaxSubsetSize,
Configs.decompositionMaxNumSubsets)
else:
subsetSeedDir = os.path.join(subsetsDir, "seed_subsets")
if not os.path.exists(subsetSeedDir):
os.makedirs(subsetSeedDir)
subsetSeedPaths = treeutils.decomposeGuideTree(
subsetSeedDir, initialAlignPath, initialTreePath, None,
Configs.decompositionMaxNumSubsets)
subsetPaths = reassignTaxons(subsetsDir, subsetSeedPaths,
context.unalignedSequences, unusedTaxa)
time2 = time.time()
Configs.log("Built KMH decomposition on {} in {} sec..".format(
context.sequencesPath, time2 - time1))
return subsetPaths
def readGraphFromFile(self, filePath):
self.matrix = [{} for i in range(self.matrixSize)]
with open(filePath) as f:
for line in f:
tokens = [int(token) for token in line.strip().split()]
self.matrix[tokens[0]][tokens[1]] = tokens[2]
Configs.log("Read matrix from {}".format(filePath))
def writeGraphToFile(self, filePath):
with open(filePath, 'w') as textFile:
for i in range(len(self.matrix)):
for k in self.matrix[i]:
textFile.write("{} {} {}\n".format(i, k,
self.matrix[i][k]))
Configs.log("Wrote matrix to {}".format(filePath))
def naiveClustering(graph):
Configs.log("Building a naive left-justified clustering..")
k = len(graph.context.subalignments)
lowerBound = [graph.subsetMatrixIdx[i] for i in range(k)]
upperBound = [
graph.subsetMatrixIdx[i] + graph.subalignmentLengths[i]
for i in range(k)
]
graph.clusters = naiveCluster(lowerBound, upperBound)
def atomizedClustering(graph):
Configs.log("Building a fully atomized clustering..")
k = len(graph.context.subalignments)
lowerBound = [graph.subsetMatrixIdx[i] for i in range(k)]
upperBound = [
graph.subsetMatrixIdx[i] + graph.subalignmentLengths[i]
for i in range(k)
]
graph.clusters = atomizedCluster(lowerBound, upperBound)
def rgFastClustering(graph):
Configs.log("Building a fast region-growing graph clustering..")
k = len(graph.context.subalignments)
lowerBound = [graph.subsetMatrixIdx[i] for i in range(k)]
upperBound = [
graph.subsetMatrixIdx[i] + graph.subalignmentLengths[i]
for i in range(k)
]
graph.clusters = rgFastCluster(graph, lowerBound, upperBound, False)
graph.writeClustersToFile(graph.clusterPath)
def purgeDuplicateClusters(graph):
uniqueClusters = set()
newclusters = []
for cluster in graph.clusters:
cluster.sort()
clusterTuple = tuple(cluster)
if clusterTuple not in uniqueClusters:
uniqueClusters.add(clusterTuple)
newclusters.append(cluster)
graph.clusters = newclusters
Configs.log("Purged duplicate clusters. Found {} unique clusters..".format(
len(graph.clusters)))
def initialize(self, graph):
Configs.log("Initializing search context data structures..")
for i in range(len(self.clusters)):
self.clusterOrders[i] = [i]
self.clusterLL[i] = (i - 1 if i > 0 else None,
i + 1 if i < len(self.clusters) - 1 else None)
for a in self.clusters[i]:
asub, apos = graph.matSubPosMap[a]
self.elementClusters[a] = i
self.clusterSubs[i, asub] = a
nbrs = self.getNeighborList(graph, a)
self.updateNeighborWeights(None, i, nbrs)
def runMlrMclClustering(graph):
Configs.log("Running MLR-MCL alignment graph clustering..")
graphPath = os.path.join(graph.workingDir, "graph_mlr_mcl.txt")
clusterPath = os.path.join(graph.workingDir, "clusters_mlr_mcl.txt")
if not os.path.exists(clusterPath):
if not os.path.exists(graphPath):
writeGraphToFile(graph, graphPath)
external_tools.runMlrMcl(graphPath, 30000, 0.5, 4, graph.workingDir,
clusterPath).run()
graph.clusters = readClustersFromFile(clusterPath)
graph.writeClustersToFile(graph.clusterPath)
def runCommand(**kwargs):
command = kwargs["command"]
Configs.log("Running an external tool, command: {}".format(command))
runner = subprocess.run(command, shell = True, cwd = kwargs["workingDir"], universal_newlines = True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
try:
runner.check_returncode()
except:
Configs.error("Command encountered error: {}".format(command))
Configs.error("Exit code: {}".format(runner.returncode))
Configs.error("Output: {}".format(runner.stdout))
raise
for srcPath, destPath in kwargs.get("fileCopyMap", {}).items():
shutil.move(srcPath, destPath)
def optimizeClusters(graph, clusters):
bestClusters, bestCost = clusters, graph.computeClusteringCost(clusters)
Configs.log(
"Starting optimization from initial cost of {}..".format(bestCost))
context = SearchContext(clusters)
context.initialize(graph)
passNum = 1
while True:
Configs.log("Starting optimization pass {}..".format(passNum))
newClusters, gain = optimizationPass(graph, bestClusters, context)
if gain > 0:
bestClusters = newClusters
bestCost = bestCost - gain
Configs.log(
"New clustering with a cost of {} over {} clusters..".format(
bestCost, len(bestClusters)))
#Configs.log("Verifying cost of {}..".format(graph.computeClusteringCost(bestClusters)))
else:
break
passNum = passNum + 1
#Configs.log("Final optimized cost of {} over {} clusters..".format(graph.computeClusteringCost(bestClusters), len(bestClusters)))
Configs.log("Final optimized cost of {} over {} clusters..".format(
bestCost, len(bestClusters)))
return bestClusters
def readClustersFromFile(filePath):
assignments = {}
with open(filePath) as f:
num = 0
for line in f:
cluster = int(line.strip())
if cluster not in assignments:
assignments[cluster] = [num]
else:
assignments[cluster].append(num)
num = num + 1
clusters = [assignments[c] for c in range(len(assignments))]
Configs.log("Found {} clusters..".format(len(clusters)))
return clusters
def decomposeSequences(context):
time1 = time.time()
if len(context.subsetPaths) > 0:
Configs.log("Subset paths already provided, skipping decomposition..")
elif len(context.subalignmentPaths) > 0:
context.subsetPaths = context.subalignmentPaths
Configs.log(
"Subalignment paths already provided, skipping decomposition..")
else:
subsetsDir = os.path.join(context.workingDir, "decomposition")
context.subsetPaths = []
n = 1
while True:
filePath = os.path.join(subsetsDir, "subset_{}.txt".format(n))
if not os.path.exists(filePath):
break
Configs.log("Detected existing subset file {}".format(filePath))
context.subsetPaths.append(filePath)
n = n + 1
if len(context.subsetPaths) == 0:
buildDecomposition(context, subsetsDir)
time2 = time.time()
Configs.log("Decomposed {} into {} subsets in {} sec..".format(
context.sequencesPath, len(context.subsetPaths), time2 - time1))
def requestBackboneTasks(context):
if len(context.backbonePaths) > 0:
Configs.log("Using {} user-defined backbone files..".format(
len(context.backbonePaths)))
context.backbonePaths = context.backbonePaths
for path in context.backbonePaths:
context.backboneTaxa.update(sequenceutils.readFromFasta(path))
elif Configs.graphBuildMethod == "mafft":
Configs.log("Using {} MAFFT backbones..".format(Configs.mafftRuns))
requestMafftBackbones(context)
elif Configs.graphBuildMethod == "subsethmm":
Configs.log(
"Using {} HMM-extended subalignments as backbone files..".format(
len(context.subalignmentPaths)))
context.backbonePaths = context.subalignmentPaths
context.backboneExtend.update(context.backbonePaths)
elif Configs.graphBuildMethod == "initial":
Configs.log(
"Using the initial decomposition alignment as the single backbone.."
)
initialAlignPath = os.path.join(context.workingDir, "decomposition",
"initial_tree",
"initial_insert_align.txt")
context.backbonePaths = [initialAlignPath]
if not Configs.constrain and Configs.graphBuildMethod != "subsethmm":
context.backbonePaths.extend(context.subalignmentPaths)
def mergeSubalignments(context):
Configs.log("Merging {} subaligments..".format(
len(context.subalignmentPaths)))
time1 = time.time()
buildGraph(context)
clusterGraph(context.graph)
findTrace(context.graph)
optimizeTrace(context.graph)
writeAlignment(context)
time2 = time.time()
Configs.log("Merged {} subalignments into {} in {} sec..".format(
len(context.subalignmentPaths), context.outputFile, time2 - time1))
def buildNodeEdgeDataStructure(self):
Configs.log("Preparing node edge data structure..")
k = len(self.subalignmentLengths)
self.nodeEdges = {}
for a in range(self.matrixSize):
asub, apos = self.matSubPosMap[a]
self.nodeEdges[a] = [[] for i in range(k)]
for b, value in self.matrix[a].items():
bsub, bpos = self.matSubPosMap[b]
if asub == bsub:
continue
self.nodeEdges[a][bsub].append((b, value))
for i in range(k):
self.nodeEdges[a][i].sort(key=lambda pair: pair[0])
Configs.log("Prepared node edge data structure..")
def decomposeTree(tree, maxSubsetSize, numSubsets):
trees = [tree]
while len(trees) < numSubsets:
largestTree = max(trees, key=lambda t: t.childs)
if maxSubsetSize is not None and largestTree.childs <= maxSubsetSize:
return trees
else:
numChilds = largestTree.childs
e = getCentroidEdge(largestTree)
t1, t2 = bipartitionByEdge(largestTree, e)
Configs.log(
"Decomposing a tree with {} leaves into {} and {}..".format(
numChilds, t1.childs, t2.childs))
trees.remove(largestTree)
trees = trees + [t1, t2]
return trees
def mwtSearch(graph):
Configs.log("Finding graph trace with MWT heuristic search..")
k = len(graph.context.subalignments)
lowerBound = [graph.subsetMatrixIdx[i] for i in range(k)]
upperBound = [
graph.subsetMatrixIdx[i] + graph.subalignmentLengths[i]
for i in range(k)
]
if graph.clusters is None or len(graph.clusters) == 0:
graph.buildNodeEdgeDataStructure()
else:
graph.buildNodeEdgeDataStructureFromClusters()
clusters, totalCost = mwtHeuristicSearch(graph, lowerBound, upperBound)
graph.clusters = clusters
def fmAlgorithm(graph):
Configs.log("Finding graph trace with FM Algorithm..")
k = len(graph.context.subalignments)
lowerBound = [graph.subsetMatrixIdx[i] for i in range(k)]
upperBound = [
graph.subsetMatrixIdx[i] + graph.subalignmentLengths[i]
for i in range(k)
]
if graph.clusters is None or len(graph.clusters) == 0:
graph.buildNodeEdgeDataStructure()
else:
graph.buildNodeEdgeDataStructureFromClusters()
clusters, totalCost, cuts = fmPartition(graph, lowerBound, upperBound)
graph.clusters = clusters
def writeGraphToFile(graph, filePath):
Configs.log("Writing MLR-MCL graph file to {}".format(filePath))
vertices, edges = 0, 0
lines = []
for i in range(len(graph.matrix)):
pairs = graph.matrix[i].items()
vertices = vertices + 1
edges = edges + len(pairs)
lines.append(" ".join(["{} {}".format(a + 1, b) for a, b in pairs]))
with open(filePath, 'w') as textFile:
textFile.write("{} {} 1\n".format(vertices, int(edges / 2)))
for line in lines:
textFile.write(line + "\n")
Configs.log("Wrote graph with {} vertices and {} edges to {}".format(
vertices, int(edges / 2), filePath))
def mwtGreedySearch(graph):
Configs.log("Finding graph trace with MWT greedy search..")
k = len(graph.context.subalignments)
lowerBound = [graph.subsetMatrixIdx[i] for i in range(k)]
upperBound = [
graph.subsetMatrixIdx[i] + graph.subalignmentLengths[i]
for i in range(k)
]
if graph.clusters is None or len(graph.clusters) == 0:
graph.buildNodeEdgeDataStructure()
else:
graph.buildNodeEdgeDataStructureFromClusters()
context = MwtSearchContext(lowerBound, upperBound)
state = MwtSearchState()
state.frontier = list(lowerBound)
clusters, totalCost, cycles = greedySearch(graph, state, context)
graph.clusters = clusters
def writeUnconstrainedAlignment(context):
graph = context.graph
alignment = {}
for taxon in context.unalignedSequences:
alignment[taxon] = sequenceutils.Sequence(taxon,
['-'] * len(graph.clusters))
curIdxes = {taxon: 0 for taxon in context.unalignedSequences}
for idx, cluster in enumerate(graph.clusters):
for b in cluster:
bsub, bpos = graph.matSubPosMap[b]
taxon = context.subalignments[bsub][0]
alignment[taxon].seq[idx] = context.unalignedSequences[taxon].seq[
curIdxes[taxon]]
curIdxes[taxon] = curIdxes[taxon] + 1
for taxon in alignment:
alignment[taxon].seq = "".join(alignment[taxon].seq)
sequenceutils.writeFasta(alignment, context.outputFile)
Configs.log("Wrote final alignment to {}".format(context.outputFile))
def buildDecomposition(context, subsetsDir):
if not os.path.exists(subsetsDir):
os.makedirs(subsetsDir)
if context.unalignedSequences is None:
context.unalignedSequences = sequenceutils.readFromFasta(
context.sequencesPath, removeDashes=True)
if (Configs.decompositionStrategy == "random" or context.guideTree
== "random") and Configs.outputPath == context.outputFile:
context.subsetPaths = randomDecomposition(
subsetsDir, context.unalignedSequences,
Configs.decompositionMaxNumSubsets)
elif Configs.decompositionStrategy == "kmh":
Configs.log("Decomposing {} with KMH..".format(context.sequencesPath))
Configs.log("Targetting {} subsets..".format(
Configs.decompositionMaxNumSubsets))
context.subsetPaths = kmh.buildSubsetsKMH(context, subsetsDir)
else:
guideTreePath = initial_tree.buildInitialTree(context, subsetsDir,
context.guideTree)
Configs.log(
"Using target subset size of {}, and maximum number of subsets {}.."
.format(Configs.decompositionMaxSubsetSize,
Configs.decompositionMaxNumSubsets))
context.subsetPaths = treeutils.decomposeGuideTree(
subsetsDir, context.sequencesPath, guideTreePath,
Configs.decompositionMaxSubsetSize,
Configs.decompositionMaxNumSubsets)
def addAlignmentFileToGraph(context, alignedFile):
Configs.log("Feeding backbone {} to the graph..".format(alignedFile))
backboneAlign = sequenceutils.readFromFasta(alignedFile)
alignmentLength = len(next(iter(backboneAlign.values())).seq)
if alignedFile in context.backboneExtend:
extensionTasks = requestHmmExtensionTasks(context, backboneAlign,
alignedFile)
task.submitTasks(extensionTasks)
for extensionTask in task.asCompleted(extensionTasks):
backboneAlign.update(
sequenceutils.readFromStockholm(extensionTask.outputFile,
includeInsertions=True))
alignmap = backboneToAlignMap(context, backboneAlign, alignmentLength)
Configs.log(
"Constructed backbone alignment map from {}".format(alignedFile))
graph = context.graph
with graph.matrixLock:
for l in range(alignmentLength):
for a, avalue in alignmap[l].items():
for b, bvalue in alignmap[l].items():
if Configs.graphBuildRestrict:
asub, apos = graph.matSubPosMap[a]
bsub, bpos = graph.matSubPosMap[b]
if asub == bsub and apos != bpos:
continue
graph.matrix[a][b] = graph.matrix[a].get(
b, 0) + avalue * bvalue
Configs.log("Fed backbone {} to the graph.".format(alignedFile))
def findTrace(graph):
time1 = time.time()
if os.path.exists(graph.tracePath):
Configs.log("Found existing trace file {}".format(graph.tracePath))
graph.readClustersFromFile(graph.tracePath)
else:
purgeDuplicateClusters(graph)
purgeClusterViolations(graph)
if Configs.graphTraceMethod == "minclusters":
minClustersSearch(graph)
elif Configs.graphTraceMethod == "fm":
fmAlgorithm(graph)
elif Configs.graphTraceMethod == "mwtgreedy":
mwtGreedySearch(graph)
elif Configs.graphTraceMethod == "mwtsearch":
mwtSearch(graph)
elif Configs.graphTraceMethod == "rg":
rgSearch(graph)
elif Configs.graphTraceMethod == "rgfast":
rgFastSearch(graph)
elif Configs.graphTraceMethod == "naive":
naiveClustering(graph)
graph.writeClustersToFile(graph.tracePath)
time2 = time.time()
Configs.log("Found alignment graph trace in {} sec..".format(time2 -
time1))
Configs.log("Found a trace with {} clusters and a total cost of {}".format(
len(graph.clusters), graph.computeClusteringCost(graph.clusters)))
def main():
'''
Resolve the args/configs, spin up the task manager (which deals with worker threads and handles parallelism),
and get started on the main alignment task.
'''
startTime = time.time()
args = parseArgs()
buildConfigs(args)
Configs.log("MAGUS was run with: {}".format(" ".join(sys.argv)))
try:
manager.startTaskManager()
mainAlignmentTask()
except:
Configs.error("MAGUS aborted with an exception..")
Configs.error(traceback.format_exc())
finally:
manager.stopTaskManager()
endTime = time.time()
Configs.log("MAGUS finished in {} seconds..".format(endTime - startTime))
def initializeHeap(self, graph):
Configs.log("Reinitializing heap and all that stuff..")
self.gainStructure = []
self.elementMoves = {}
self.heap = []
self.locked = set()
print("Working with {} clusters..".format(
len(self.clusters) - len(self.deletedClusters)))
k = len(graph.context.subalignments)
self.gainStructure = [[0 for j in range(graph.subalignmentLengths[i])]
for i in range(k)]
for i in range(k):
for j in range(graph.subalignmentLengths[i]):
node = graph.subsetMatrixIdx[i] + j
weight = self.weights.get((node, self.elementClusters[node]),
0)
self.gainStructure[i][
j] = weight if j == 0 else weight + self.gainStructure[i][
j - 1]
#if self.mode == "positive_moves":
# candidates = self.getPositiveMoves(graph)
#elif self.mode == "adjacent_moves":
# candidates = self.getAdjacentMoves(graph)
#Configs.log("Considering {} candidate moves..".format(len(candidates)))
#Configs.log("Choosing {} out of {} candidates..".format(limit, len(candidates)))
#candidates = heapq.nlargest(limit, candidates)
#for gain, i, nbr in candidates:
# self.pullNeighborMoves(graph, i, [(nbr, gain)])
#gain = self.getGainSimple(nbr, i)
#self.elementMoves[nbr, i] = gain
#heapq.heappush(self.heap, (-1*gain, nbr, i))
self.getPositiveMoves(graph)
Configs.log("Starting with {} candidate moves..".format(len(
self.heap)))
def optimizeTrace(graph):
time1 = time.time()
if Configs.graphTraceOptimize:
Configs.log("Optimization pass..")
graph.addSingletonClusters()
graph.clusters = optimizeClusters(graph, graph.clusters)
Configs.log(
"Optimized the trace to {} clusters with a total cost of {}".
format(len(graph.clusters),
graph.computeClusteringCost(graph.clusters)))
else:
Configs.log("Skipping optimization pass..")
time2 = time.time()
Configs.log("Finished optimization in {} sec..".format(time2 - time1))
