def run(self, reactions, matrix, lb, ub, fbaParams):
""" analyze objective function, and solve the LP/QP/NLP
Keyword arguments:
reactions -- dictionary of all reactions { name : matrix column } or
{ name : tuple of indices } for split fluxes
matrix -- the stoichiometric matrix of the metabolic network
lb -- list of lower bounds (indexed like matrix columns)
ub -- list of upper bounds (indexed like matrix columns)
fbaParams -- optimization parameters (incl. objective function)
Returns:
obj_value, solution
obj_value -- optimal value of objective function
solution -- a solution where the objective function assumes obj_value
"""
maxmin, objStr, numIter = (fbaParams.maxmin, fbaParams.objStr,
fbaParams.numIter)
# Multiply by -1 for maximization
maxmin_factor = -1. if maxmin == True else 1.
nCols = len(lb)
threshold = 0.95
nReactions = len(lb)
# Get additional linear equality and inequality constraints
try:
Aeq, beq, Aineq, bineq = self.makeConstraintMatrices(
matrix,
*ParamParser.linConstraintsToVectors(fbaParams.linConstraints,
reactions, nCols))
except ValueError:
# If any linear constraint is contradictory, return empty solution
return 0., []
try:
objective = ParamParser.convertObjFuncToLinVec(
objStr, reactions, nCols, maxmin)
except Exception, strerror:
print(
"Error while trying to build coefficient vector of "
"linear objective function:")
print strerror
exit()
def checkLinConstraints(solution, model, linConstraints):
""" check if flux distribution 'solution' violates any of the given linear
equality and inequality constraints
Keyword arguments:
solution -- flux distribution (MetabolicFlux object)
model -- MetabolicModel (for generating flux and coefficient
vectors)
linConstraints -- list of LinearConstraint objects
Returns:
eqErr, ineqErr
eqErr -- dict {index in linConstraints : deviation} for each equality
constraint
ineqErr -- dict {index in linConstraints : deviation} for each inequality
constraint - if deviation is negative, constraint is satisfied
"""
solutionVec = solution.getVecOrderedByModel(model)
eqs, ineqs = ParamParser.linConstraintsToVectors(linConstraints,
model.reactionDict)
eqIndex, ineqIndex = [], []
for i in range(len(linConstraints)):
if linConstraints[i].isEq:
eqIndex.append(i)
else:
ineqIndex.append(i)
eqErr, ineqErr = {}, {}
if eqs:
A = [row[0] for row in eqs]
b = [row[1] for row in eqs]
dotVec = dot(A, solutionVec)
for i in range(len(b)):
eqErr[eqIndex[i]] = abs(dotVec[i] - b[i])
if ineqs:
A = [row[0] for row in ineqs]
b = [row[1] for row in ineqs]
dotVec = dot(A, solutionVec)
for i in range(len(b)):
ineqErr[ineqIndex[i]] = dotVec[i] - b[i]
return eqErr, ineqErr
conforms = not negViolations and not posViolations
for rea in negViolations:
print("Irreversible reaction %s has negative flux (%g)." %
(rea, negViolations[rea]))
for rea in posViolations:
print("Flipped irreversible reaction %s has positive flux (%g)." %
(rea, posViolations[rea]))
else:
conforms = True
model = None
# 4. Parse scenario file (if given) and check LB/UB constraints
if options.paramFile:
pparser = ParamParser()
try:
lb, ub = pparser.parse(options.paramFile)[4:]
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.paramFile))
print strerror
exit()
except SyntaxError, strerror:
print("Error in scenario file %s:" %
os.path.basename(options.paramFile))
print strerror
exit()
except ValueError, strerror:
print strerror
exit()
model.addReactionsFromFile(options.reactionFile, rparser)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
except SyntaxError, strerror:
print("Error in reaction file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
# 3. Parse scenario file
model_messages = []
pparser = ParamParser()
try:
# Parse file, get maxmin, name of objective function, and solver name
maxmin, objStr, solver, numIter, lb , ub = \
pparser.parse(options.paramFile)
if solver == "":
solver = "default"
fbaParams = FbaParam(solver, maxmin, objStr, numIter)
# Set flux bounds in model
model.setFiniteBounds(lb, ub, True, model_messages)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.paramFile))
print strerror
exit()
except SyntaxError, strerror:
import os
import sys
sys.path.insert(0, os.path.abspath('..'))
from paramparser import ParamParser
parser = ParamParser('test.txt')
a = parser.read('a', 'str')
print a
b = parser.read('b', 'int')
print b
c = parser.read('c', 'float')
print c
d = parser.read('d', 'bool')
print d
e = parser.read('e', 'bool')
print e
f = parser.read('f', 'int')
print f
g = parser.read('g', 'bool')
print g
h = parser.read('h')
print h
i = parser.read('i')
print i
j = parser.read('j')
print j
parser.change_value('j', 'fxxk', 'test2.txt')
print("An error occurred while trying to read file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
except SyntaxError, strerror:
print("Error in reaction file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
reactions = model.reactionDict
matrix = array(model.getStoichiometricMatrix())
# 3. Parse scenario file
model_messages = []
pparser = ParamParser()
try:
# Parse file, get maxmin, name of objective function, and solver name
maxmin, obj_name, solver, numIter, lb, ub = pparser.parse(
options.paramFile)
fbaParams = FbaParam(solver, maxmin, obj_name, numIter)
# Set flux bounds in model
model.setFiniteBounds(lb, ub, True, model_messages)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.paramFile))
print strerror
exit()
except SyntaxError, strerror:
print("Error in scenario file %s:" %
os.path.basename(options.paramFile))
def runOnModel(self,
model,
fbaParams,
threshp=.95,
objFuncVal=None,
rmDeadEnds=True):
""" perform metabolite flux minimization on the given model with
objective value <= threshp * maximum
Keyword arguments:
model -- the MetabolicModel
fbaParams -- FBA parameters
threshp -- threshold percentage (objective_value <= thresp*maximum)
objFuncVal -- FBA optimum for objective function (optional)
rmDeadEnds -- if True, remove all reactions with dead ends before
analysis (faster and gives an optimal solution, as well)
Returns:
minVec, dimReduced
minVec -- list of minimum values, indexed like metabolites
dimReduced -- pair (nRows, nColumns) with dimensions of reduced matrix
"""
if rmDeadEnds:
deadReactions = model.findDeadEnds(True)[1]
modelRed = model.getSubModelByExcludeList(deadReactions)
cbz = model.canBeZero(deadReactions)
nonZeroDeadEnds = [
deadReactions[i] for i in range(len(deadReactions))
if not cbz[i]
]
if nonZeroDeadEnds:
print(
"The following blocked reactions are constrained to a "
"non-zero flux:\n " + "\n ".join(nonZeroDeadEnds) +
"\nThe problem is infeasible.")
return [], array(modelRed.getStoichiometricMatrix()).shape
else:
modelRed = model
matrix = array(modelRed.getStoichiometricMatrix())
dimReduced = matrix.shape
lb, ub = modelRed.getBounds()
# Split fluxes into non-negative components
matrixSplit, reactionsSplit, lbSplit, ubSplit = \
FbAnalyzer.splitFluxes(matrix, modelRed.getReactionNames(), lb, ub)
# Build (negative) objective function vector for split fluxes
objective = ParamParser.convertObjFuncToLinVec(fbaParams.objStr,
reactionsSplit,
len(lbSplit),
fbaParams.maxmin)
maxmin_factor = -1. if fbaParams.maxmin else 1.
# If the optimum of the objective function is not given, perform FBA
if objFuncVal is None:
fba = FbAnalyzer(self.solver)
objFuncVal, sFlux = fba.run(reactionsSplit, matrixSplit, lbSplit,
ubSplit, fbaParams)
if len(sFlux) == 0:
return [], dimReduced
# Use negative threshold (objective value >= threshold is equivalent to
# -objective value <= -threshold, and objective already has coefficient
# -1 due to maximization)
threshold = maxmin_factor * objFuncVal * threshp
print "obj func. opt:", objFuncVal
print "Threshold: ", threshold
try:
eqs, ineqs = ParamParser.linConstraintsToVectors(
fbaParams.linConstraints, modelRed.reactionDict, len(lbSplit))
except ValueError, e:
# If any linear constraint is contradictory, report error
print "Optimization not possible due to contradictory constraints:"
print " " + e
exit()
def runOnModel(self,
model,
wtSolution,
linConstraints=[],
numIter=1,
weights=None,
blockedReactions=[]):
""" construct and solve the quadratic optimization problem
- this function runs directly on a MetabolicModel and a MetabolicFlux
Keyword arguments:
model -- the MetabolicModel
wtSolution -- FBA solution for the wildtype (given as MetabolicFlux)
linConstraints -- list of LinearConstraint objects
numIter -- number of iterations of NLP to perform
weights -- weight vector for weighted MOMA (None -> perform
regular MOMA, else: weight flux i with weights[i])
blockedReactions
-- remove the given blocked reactions before analysis
(faster and gives an optimal solution, as well)
Returns:
distance, solution, status, dimReduced
distance -- minimum possible distance from wtSolution with the given
matrix & constraints
solution -- a solution with minimal distance to wtSolution
(as MetabolicFlux)
status -- SolverStatus after optimization
dimReduced -- pair (nRows, nColumns) with dimensions of reduced matrix
"""
if blockedReactions:
modelRed = model.getSubModelByExcludeList(blockedReactions)
cbz = model.canBeZero(blockedReactions)
nonZeroDeadEnds = [
blockedReactions[i] for i in range(len(blockedReactions))
if not cbz[i]
]
if nonZeroDeadEnds:
print(
"The following blocked reactions are constrained to a "
"non-zero flux:\n " + "\n ".join(nonZeroDeadEnds) +
"\nThe problem is infeasible.")
return (nan, MetabolicFlux(), SolverStatus.PRIM_INFEAS,
array(modelRed.getStoichiometricMatrix()).shape)
reactionsRed = set(modelRed.getReactionNames())
if weights is None:
weightsRed = None
else:
weightsRed = [0.] * len(modelRed)
for rea in wtSolution:
if rea in reactionsRed:
weightsRed[modelRed.reactionDict[rea]] = \
weights[model.reactionDict[rea]]
weightsRed = array(weightsRed)
else:
modelRed = model
weightsRed = weights
matrix = array(modelRed.getStoichiometricMatrix())
dimReduced = matrix.shape
lb, ub = map(array, modelRed.getBounds())
try:
eqs, ineqs = ParamParser.linConstraintsToVectors(
linConstraints, modelRed.reactionDict)
except ValueError:
# If any linear constraint is contradictory, return empty solution
return (nan, MetabolicFlux(), SolverStatus.PRIM_INFEAS,
array(modelRed.getStoichiometricMatrix()).shape)
distance, solution, status = self.run(
matrix, lb, ub, wtSolution.getVecOrderedByModel(modelRed), eqs,
ineqs, numIter, weightsRed)
flux = MetabolicFlux(modelRed, solution)
# Add removed reactions with flux 0. and original bounds to solution
if len(modelRed) != len(model) and solution != []:
reactionsRed = set(modelRed.getReactionNames())
for rea in model:
if rea.name not in reactionsRed:
flux.fluxDict[rea.name] = 0.
flux.boundsDict[rea.name] = (rea.lb, rea.ub)
return distance, flux, status, dimReduced
def run(self, reactions, matrix, lb, ub, fbaParams):
""" analyze objective function, and solve the LP/QP/NLP
Keyword arguments:
reactions -- dictionary of all reactions { name : matrix column } or
{ name : tuple of indices } for split fluxes
matrix -- the stoichiometric matrix of the metabolic network
lb -- list of lower bounds (indexed like matrix columns)
ub -- list of upper bounds (indexed like matrix columns)
fbaParams -- optimization parameters (incl. objective function)
Returns:
obj_value, solution
obj_value -- optimal value of objective function
solution -- a solution where the objective function assumes obj_value
"""
maxmin, objStr, numIter = (fbaParams.maxmin, fbaParams.objStr,
fbaParams.numIter)
# Multiply by -1 for maximization
maxmin_factor = -1. if maxmin == True else 1.
nCols = len(lb)
# Get additional linear equality and inequality constraints
try:
Aeq, beq, Aineq, bineq = self.makeConstraintMatrices(matrix,
*ParamParser.linConstraintsToVectors(fbaParams.linConstraints,
reactions, nCols))
except ValueError:
# If any linear constraint is contradictory, return empty solution
return 0., []
if objStr.lower().startswith("per_flux"):
# special nonlinear objective function: single flux per flux unit
# e.g. "per_flux(Biomass)"
try:
str_perflux, str_flux = objStr.split('(', 2)
except ValueError:
print ("Error in scenario file in objective function "
"definition.\nPER_FLUX syntax: "
"PER_FLUX(<reaction_name>)")
exit()
if str_perflux.strip().lower() != "per_flux":
print ("Error: Objective function '%s' is not a reaction name "
"or a PER_FLUX definition.\n"
"Currently, objective function must be a linear "
"combination of reaction fluxes or PER_FLUX(<reaction>)."
% objStr)
exit()
rea_name = str_flux.split(')', 1)[0].strip()
try:
biomass_index = reactions[rea_name][0]
except TypeError:
biomass_index = reactions[rea_name]
obj_func = lambda x : -biomass_per_flux(x, biomass_index)
if numIter < 0:
numIter = FbaParam.DEFAULT_NUMITER
try:
ps = NonLinearProblem(Aeq, beq, Aineq, bineq, lb, ub,
self.solver)
ps.setObjective(obj_func)
ps.setObjGrad(lambda x :
neg_grad_biomass_per_flux(x, biomass_index))
if fbaParams.nlc != []:
ps.setNonlinearConstraints(fbaParams.nlc)
ps.setNlcGrad(fbaParams.nlc_grad)
spIter = StartPointIterator(nCols, numIter)
spIter.setRange(-1., 1.)
ps.setStartPointIterator(spIter)
except ValueError, strerror:
print strerror
exit()
def runOnModel(self,
model,
fbaParams,
threshp=.95,
solution=None,
splitFluxes=True,
rmDeadEnds=True):
""" perform flux variability analysis on the given model with
objective value <= threshp * maximum
Keyword arguments:
model -- the MetabolicModel
fbaParams -- FBA parameters
threshp -- threshold percentage (objective_value <= thresp*maximum)
solution -- optional: either FBA solution file or solution as
MetabolicFlux object
splitFluxes -- if True, run split fluxes (resulting in non-negative
flux variables) before FBA
rmDeadEnds -- if True, remove all reactions with dead ends before
analysis (faster and gives an optimal solution, as well)
Returns:
minmax, sFlux, lb, ub, dimReduced
minmax -- list of pairs (minimum, maximum), indexed like reactions
sFlux -- FBA solution (vector indexed like reactions)
lb, ub -- lower/upper bounds vectors, indexed like reactions
dimReduced -- pair (nRows, nColumns) with dimensions of reduced matrix
"""
if rmDeadEnds:
deadReactions = model.findDeadEnds(True)[1]
modelRed = model.getSubModelByExcludeList(deadReactions)
cbz = model.canBeZero(deadReactions)
nonZeroDeadEnds = [
deadReactions[i] for i in range(len(deadReactions))
if not cbz[i]
]
if nonZeroDeadEnds:
print(
"The following blocked reactions are constrained to a "
"non-zero flux:\n " + "\n ".join(nonZeroDeadEnds) +
"\nThe problem is infeasible.")
lbFull, ubFull = map(array, model.getBounds())
return ([], MetabolicFlux(), lbFull, ubFull,
array(modelRed.getStoichiometricMatrix()).shape)
else:
modelRed = model
matrix = array(modelRed.getStoichiometricMatrix())
dimReduced = matrix.shape
lb, ub = map(array, modelRed.getBounds())
# Build (negative) objective function vector
objective = ParamParser.convertObjFuncToLinVec(fbaParams.objStr,
modelRed.reactionDict,
-1, fbaParams.maxmin)
maxmin_factor = -1. if fbaParams.maxmin else 1.
# Case 1. If an FBA solution is given, use that
if isinstance(solution, MetabolicFlux):
# Sort solution like matrix columns
sFlux = solution.getVecOrderedByModel(modelRed)
# Evaluate the objective function at solution
obj_value = maxmin_factor * dot(objective, sFlux)
# Case 2. If solution file is given, read solution
elif solution is not None:
sFlux = MetabolicFlux()
try:
sFlux.readFromFile(solution)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(solution))
print strerror
exit()
except SyntaxError, strerror:
print("An error occurred parsing file %s:" %
os.path.basename(solution))
print strerror
exit()
else:
obj_value, sFlux = fba.run(modelRed.getReactionNames(), matrix,
lb, ub, fbaParams)
if len(sFlux) == 0:
lbFull, ubFull = map(array, model.getBounds())
return [], sFlux, lbFull, ubFull, dimReduced
# Use negative threshold (objective value >= threshold is equivalent to
# -objective value <= -threshold, and objective already has coefficient
# -1 due to maximization)
threshold = maxmin_factor * obj_value * threshp
print "obj func. opt:", obj_value
print "Threshold: ", threshold
try:
eqs, ineqs = ParamParser.linConstraintsToVectors(
fbaParams.linConstraints, modelRed.reactionDict)
except ValueError, e:
# If any linear constraint is contradictory, report error
print "Optimization not possible due to contradictory constraints:"
print " " + e
exit()
minmax = self.run(objective, matrix, lb, ub, threshold, eqs, ineqs)
# Add removed reactions with min = max = 0. to minmax and solution
if len(modelRed) != len(model):
minmaxFull, sFluxFull = [], []
reactionsRed = set(modelRed.getReactionNames())
for rea in model:
if rea.name in reactionsRed:
def runOnModel(self,
model,
fbaParams,
splitFluxes=True,
minimizeTotalFlux=False,
rmDeadEnds=True):
""" run flux-balance analysis on the given MetabolicModel
Keyword arguments:
model -- the MetabolicModel with reactions and bounds
fbaParams -- optimization parameters (incl. objective function)
splitFluxes -- if True, run split fluxes (resulting in non-negative flux
variables) before analysis
minimizeTotalFlux
-- if True, find a solution with minimal total absolute flux
rmDeadEnds -- if True, remove all reactions with dead ends before
analysis (faster and gives an optimal solution, as well)
Returns:
obj_value, solution, dimReduced
obj_value -- optimal value of objective function
solution -- a solution where the objective function assumes obj_value
dimReduced -- pair (nRows, nColumns) with dimensions of reduced matrix
"""
maxmin = fbaParams.maxmin
objStr = fbaParams.objStr
if isinstance(maxmin, str):
maxmin = {"max": True, "min": False}[maxmin.lower()]
if rmDeadEnds:
deadReactions = model.findDeadEnds(True)[1]
modelRed = model.getSubModelByExcludeList(deadReactions)
cbz = model.canBeZero(deadReactions)
nonZeroDeadEnds = [
deadReactions[i] for i in range(len(deadReactions))
if not cbz[i]
]
if nonZeroDeadEnds:
print(
"The following blocked reactions are constrained to a "
"non-zero flux:\n " + "\n ".join(nonZeroDeadEnds) +
"\nThe problem is infeasible.")
return (0., MetabolicFlux(),
array(modelRed.getStoichiometricMatrix()).shape)
else:
modelRed = model
matrix = array(modelRed.getStoichiometricMatrix())
dimReduced = matrix.shape
reaction_names = modelRed.getReactionNames()
reactions = modelRed.reactionDict
lb, ub = modelRed.getBounds()
if splitFluxes:
matrixSplit, reactionsSplit, lbSplit, ubSplit = \
self.splitFluxes(matrix, reaction_names, lb, ub)
try:
ParamParser.convertObjFuncToLinVec(objStr, reactionsSplit,
len(lbSplit), maxmin)
except KeyError, s:
if deadReactions:
print(
"Error while trying to construct the objective "
"function vector:\n%s\nThis may be due to removal "
"of nonfunctional reactions." % s)
return 0., MetabolicFlux(), dimReduced
obj_value, solutionSplit = self.run(reactionsSplit, matrixSplit,
lbSplit, ubSplit, fbaParams)
solution = []
try:
if solutionSplit == []:
solution = []
else:
if minimizeTotalFlux:
# Optimize solution by limiting total flux
limit, obj_value, solutionSplit, nSteps = \
self.runWithTotalFluxMinimization(reactionsSplit,
matrixSplit, lbSplit, ubSplit, fbaParams,
sum(solutionSplit), 1e-8, 1e-12)
print(
"Found optimal flux limit of %.10g in %u steps." %
(limit, nSteps))
solution = array(
FbAnalyzer.rejoinFluxes(solutionSplit, reactionsSplit,
reactions))
except NameError, strerror:
print strerror
def runWithTotalFluxMinimization(self,
reactions,
matrix,
lb,
ub,
fbaParams,
start_value_total=None,
tolerance_total=EPSILON,
tolerance_obj=EPSILON):
""" perform FBA with LP iteratively to find a flux distribution with
optimal value of objective function value and minimum total flux
This only works with non-negative flux variables, i.e. split fluxes!
The objective function and all constraints must be linear.
This function limits the total flux to a parameter and then iteratively
fits this parameter until either the change in total flux is less than
tolerance_total or the change in the objective function is less than
tolerance_obj
Keyword arguments:
reactions -- dictionary { name : tuple of indices } for split fluxes
matrix -- the stoichiometric matrix of the metabolic network
lb -- list of lower bounds (indexed like matrix columns)
ub -- list of upper bounds (indexed like matrix columns)
fbaParams -- optimization parameters (incl. objective function)
start_value_total -- initial flux limit (if None: set to len(reactions))
tolerance_total -- stopping criterion: change in flux limit below this
tolerance_obj -- stopping criterion: change in objective function
value below this
Returns:
limit, obj_value, solution, nSteps
limit -- limit of total flux
obj_value -- optimal value of objective function
solution -- a solution where the objective function assumes obj_value,
obtained with limited total flux
nSteps -- number of steps until optimal limit was found
"""
maxmin, objStr = (fbaParams.maxmin, fbaParams.objStr)
# Multiply by -1 for maximization
maxmin_factor = -1. if maxmin == True else 1.
nCols = len(lb)
for value in lb:
if value < 0.:
print(
"Error: Minimization of total flux requires non-negative"
" flux variables.")
exit()
# Get additional linear equality and inequality constraints
try:
Aeq, beq, Aineq, bineq = self.makeConstraintMatrices(
matrix,
*ParamParser.linConstraintsToVectors(fbaParams.linConstraints,
reactions, nCols))
except ValueError:
# If any linear constraint is contradictory, return empty solution
return 0., []
# Prepare additional constraint: total flux < threshold
if Aineq is None:
Aineq, bineq = array([[1.] * nCols]), []
else:
# Aineq has extra line for total flux
Aineq = vstack((Aineq, [[1.] * nCols]))
# Convert bineq to list (allows easy addition of extra value)
bineq = list(bineq)
# Build linear objective function (given as coefficient vector)
try:
objective = ParamParser.convertObjFuncToLinVec(
objStr, reactions, nCols, maxmin)
except Exception, strerror:
print(
"Error while trying to build coefficient vector of "
"linear objective function:")
print strerror
exit()
model.addReactionsFromFile(options.reactionFile, rparser)
except IOError, strerror:
print ("An error occurred while trying to read file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
except SyntaxError, strerror:
print ("Error in reaction file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
# 3. Parse scenario file
model_messages = []
pparser = ParamParser()
try:
# Parse file, get maxmin, name of objective function, and solver name
maxmin, obj_name, solver, numIter, lb , ub = \
pparser.parse(options.inputFile)
# Set flux bounds in model (for parameter check)
model.setFiniteBounds(lb, ub, True, model_messages)
except IOError, strerror:
print ("An error occurred while trying to read file %s:" %
os.path.basename(options.inputFile))
print strerror
exit()
except SyntaxError, strerror:
print ("Error in scenario file %s:" %
os.path.basename(options.inputFile))
print strerror
def main():
# Parse command line
usage = ("Usage: %prog <delta-G-file> [options]\n\n"
"Gibbs free energy changes are taken from the <delta-g-file> if "
"given.\nElse, they are computed from the data specified via the "
"-r/-c/-d/-s/-t set of\noptions.")
version = "%prog\n" + COPYRIGHT_VERSION_STRING
parser = OptionParser(usage=usage, version=version)
standardOptGroup = OptionGroup(parser, "Standard parameters")
standardOptGroup.add_option("-p",
"--parameters",
dest="paramFile",
help="check the given scenario FILE",
metavar="FILE")
standardOptGroup.add_option("-o",
"--output",
dest="outputFile",
help="write modified scenario file to FILE "
"(must not be the same as scenario file)",
metavar="FILE")
standardOptGroup.add_option(
"-e",
"--epsilon",
dest="epsilon",
help="set THRESHOLD for recognizing Gibbs free "
"energy change as clearly positive (default 0)",
metavar="THRESHOLD")
parser.add_option_group(standardOptGroup)
computeOptGroup = OptionGroup(
parser, "Parameters for computation of "
"Gibbs free energies", "These are only needed"
" if delta-G values are not read from file.")
computeOptGroup.add_option("-r",
"--reactions",
dest="reactionFile",
help="use reactions from reaction FILE",
metavar="FILE")
computeOptGroup.add_option("-c",
"--concentrations",
dest="concentrationFile",
help="use "
"concentrations from FILE",
metavar="FILE")
computeOptGroup.add_option("-d",
"--thermodynamics",
dest="thermodynFile",
help="use thermodynamic data from FILE",
metavar="FILE")
computeOptGroup.add_option("-s",
"--synonyms",
dest="synonymFile",
help="use metabolite synonyms from FILE",
metavar="FILE")
computeOptGroup.add_option("-t",
"--temperature",
dest="temperature",
help="set temperature to VALUE (in degrees "
"Celsius)",
metavar="VALUE")
parser.add_option_group(computeOptGroup)
parser.set_defaults(epsilon='0.')
options, args = parser.parse_args()
parser.check_required("-p")
parser.check_required("-o")
parser.check_required("-t")
try:
epsilon = float(options.epsilon)
except ValueError:
print("Error: Invalid floating point value for epsilon (%s)" %
options.epsilon)
exit()
if (os.path.exists(options.outputFile)
and os.path.samefile(options.outputFile, options.paramFile)):
print("Error: Input and output scenario files are the same (%s)" %
options.paramFile)
exit()
if epsilon < 0.:
print "Warning: epsilon < 0. Using default value of 0 instead."
epsilon = 0.
if len(args) > 0:
gibbsR = readReaEnthalpiesFromFile(args[0])
else:
print(
"\nInfo: No file with Gibbs free energies given. Launching "
"computation of values.\n")
parser.check_required("-r")
parser.check_required("-c")
parser.check_required("-d")
parser.check_required("-s")
parser.check_required("-t")
try:
temperature = float(options.temperature)
except ValueError:
print("Error: Invalid floating point value for temperature (%s)" %
options.temperature)
exit()
# Compute Gibbs free energies from the given data
gibbsR = getReaEnthalpies(options.concentrationFile,
options.thermodynFile, options.synonymFile,
options.reactionFile, temperature)
# Parse scenario file
pparser = ParamParser()
try:
# Parse file
maxmin, obj_name, solver, numiter, lb, ub =\
pparser.parse(options.paramFile)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.paramFile))
print strerror
exit()
model.addReactionsFromFile(options.reactionFile, rparser)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
except SyntaxError, strerror:
print("Error in reaction file %s:" %
os.path.basename(options.reactionFile))
print strerror
exit()
# 3. Parse scenario file
model_messages = []
pparser = ParamParser()
try:
lb, ub = pparser.parse(options.paramFile)[-2:]
linConstraints = pparser.lin_constraints
# Set flux bounds in model
model.setFiniteBounds(lb, ub, True, model_messages)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.paramFile))
print strerror
exit()
except SyntaxError, strerror:
print("Error in scenario file %s:" %
os.path.basename(options.paramFile))
print strerror
exit()
model.addReactionsFromFile(options.reactionFile, rparser)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.reactionFile))
print strerror
_mpi_exit(comm, 1)
except SyntaxError, strerror:
print("Error in reaction file %s:" %
os.path.basename(options.reactionFile))
print strerror
_mpi_exit(comm, 1)
# 3. Parse scenario file
model_messages = []
pparser = ParamParser()
try:
maxmin, objStr, fbaSolver, numIter, lb , ub = \
pparser.parse(options.paramFile)
# Set flux bounds in model
model.setFiniteBounds(lb, ub, True, model_messages)
if fbaSolver == "":
fbaSolver = "default"
fbaParams = FbaParam(fbaSolver, maxmin, objStr, numIter)
lin_constraints = pparser.lin_constraints
fbaParams.setLinConstraints(lin_constraints)
except IOError, strerror:
print("An error occurred while trying to read file %s:" %
os.path.basename(options.paramFile))
print strerror
_mpi_exit(comm, 1)
neg_grad_biomass_per_flux(x, biomass_index))
if fbaParams.nlc != []:
ps.setNonlinearConstraints(fbaParams.nlc)
ps.setNlcGrad(fbaParams.nlc_grad)
spIter = StartPointIterator(nCols, numIter)
spIter.setRange(-1., 1.)
ps.setStartPointIterator(spIter)
except ValueError, strerror:
print strerror
exit()
else:
# Build linear objective function (given as coefficient vector)
try:
objective = ParamParser.convertObjFuncToLinVec(objStr,
reactions, nCols, maxmin)
except Exception, strerror:
print ("Error while trying to build coefficient vector of "
"linear objective function:")
print strerror
exit()
if fbaParams.nlc == []:
# Linear function and linear constraints only
# If flux variables are not split, use GLPK through OpenOpt
solver = (_OOGLPK if self.solver.lower() == _GLPK and
nCols == len(reactions) else self.solver)
try:
ps = LinearProblem(Aeq, beq, Aineq, bineq, lb, ub, solver)
except ValueError, strerror:
