def doSim(myFactory, aFactory, list0, list1, instanceSeed, nForwardIn,
nReverseIn):
myOptions = myFactory.new(instanceSeed)
myOptions.num_simulations = self.trialsPerThread
s = SimSystem(myOptions)
s.start()
myFSR = self.settings.rateFactory(myOptions.interface.results)
nForwardIn.value += myFSR.nForward + myFSR.nForwardAlt
nReverseIn.value += myFSR.nReverse
for result in myOptions.interface.results:
list0.append(result)
for endState in myOptions.interface.end_states:
list1.append(endState)
if self.settings.debug:
self.printTrajectories(myOptions)
if not (aFactory == None):
aFactory.doAnalysis(myOptions)
def genAndSavePathsFromString(self, pathway, printMeanTime=False):
startTime = time.time()
""" Load up the energy model with a near zero-length simulation """
myOptions = self.optionsFunction(copy.deepcopy(self.optionsArgs))
myOptions.simulation_mode = Literals.trajectory
myOptions.activestatespace = False
myOptions.simulation_time = 0.0000000001
myOptions.start_state = pathway[0]
#
s = SimSystem(myOptions)
s.start()
""" Only the first state will count towards the set of initial states """
ignoreInitial = False
for state in pathway:
otherBuilder = Builder(self.optionsFunction, self.optionsArgs)
otherBuilder.genAndSavePathsFile(supplyInitialState=state,
ignoreInitialState=ignoreInitial)
ignoreInitial = True
self.mergeBuilder(otherBuilder)
del otherBuilder
if self.verbosity or printMeanTime:
print("Size = %i --- bytesize = %i " %
(len(self.protoSpace), sys.getsizeof(self.protoSpace)))
print("Size T = %i --- bytesize = %i " % (len(
self.protoTransitions), sys.getsizeof(self.protoTransitions)))
print("Time = %f" % (time.time() - startTime))
def doSims(strandSeq, numTraj=2):
curr = time.time()
o1 = standardOptions(tempIn=36.95)
o1.num_simulations = numTraj
o1.output_time = 0.0004 # output every .4 ms
o1.simulation_time = 0.35 # unit: second
o1.gt_enable = 1
o1.substrate_type = Literals.substrateRNA
o1.simulation_mode = Literals.trajectory
o1.cotranscriptional = True
# enables the strand growing on the 3' end.
onedomain = Domain(name="mydomain", sequence=strandSeq)
top = Strand(name="top", domains=[onedomain])
startTop = Complex(strands=[top], structure=".")
o1.start_state = [startTop]
o1.DNA23Arrhenius()
# o1.initial_seed = 1777+6
s = SimSystem(o1)
s.start()
printTrajectory(o1)
print "Exe time is " + str(time.time() - curr)
def timings(seq, nTrials):
output = ResultsHybridization()
def association_comparison(seq):
return Settings(doReactionAssociation,
[nTrials, suyamaT, suyamaC, seq], enum_hybridization,
title_hybridization)
sett = association_comparison(seq)
for i in range(NUM_OF_REPEATS):
startTime = time.time()
o1 = sett.function(sett.arguments)
ssystem = SimSystem(o1)
ssystem.start()
myRates = FirstPassageRate(o1.interface.results)
k1 = myRates.kEff(o1.join_concentration)
output.buildTime.append(time.time() - startTime)
output.rates.append(np.log10(k1))
output.nStates.append(100)
output.matrixTime.append(10.0)
return output
def doSims(numTraj=2):
o1 = standardOptions()
o1.simulation_mode = Options.firstStep
o1.num_simulations = numTraj
o1.output_interval = 1
o1.simulation_time = ATIME_OUT
myComplex1 = makeComplex(["GTCACTGCTTTT"], "............")
myComplex2 = makeComplex(["GTCACTGC", "GCAGTGAC"], ".(((((((+))))))).")
o1.start_state = [myComplex1, myComplex2]
# myComplex = makeComplex(["GTCACTGCTTTT","GTCACTGC","GCAGTGAC"], "..(.........+).((((((+))))))..")
# o1.start_state = [myComplex]
# no stop conditions, just timeout.
o1.initial_seed = time.time() * 1000000
# o1. initial_seed = 1501710503137097
s = SimSystem(o1)
s.start()
printTrajectory(o1)
def test_run_system(self):
""" Test [System]: Create a system object and then run the system
This test creates a SimulationSystem and then runs it, printing the options object after completion."""
system = SimSystem(self.options)
system.start()
MI_System_Object_TestCase.str_run_system = str(self.options.interface)
def first_step_simulation(strand_seq, trials, T=25, material="DNA"):
print "Running %d first step mode simulations for %s (with Boltzmann sampling)..." % (trials, strand_seq)
# Using domain representation makes it easier to write secondary structures.
onedomain = Domain(name="itall",sequence=strand_seq)
top = Strand(name="top",domains=[onedomain])
bot = top.C
# Note that the structure is specified to be single stranded, but this will be over-ridden when Boltzmann sampling is turned on.
start_complex_top = Complex(strands=[top],structure=".")
start_complex_bot = Complex(strands=[bot],structure=".")
start_complex_top.boltzmann_count = trials
start_complex_bot.boltzmann_count = trials
start_complex_top.boltzmann_sample = True
start_complex_bot.boltzmann_sample = True
# Turns Boltzmann sampling on for this complex and also does sampling more efficiently by sampling 'trials' states.
# Stop when the exact full duplex is achieved. (No breathing!)
success_complex = Complex(strands=[top, bot],structure="(+)")
success_stop_condition = StopCondition("SUCCESS",[(success_complex,Exact_Macrostate,0)])
# Declare the simulation unproductive if the strands become single-stranded again.
failed_complex = Complex(strands = [top], structure=".")
failed_stop_condition = StopCondition("FAILURE",[(failed_complex,Dissoc_Macrostate,0)])
o = Options(simulation_mode="First Step",parameter_type="Nupack", substrate_type=material,
rate_method = "Metropolis", num_simulations = trials, simulation_time=1.0,
dangles = "Some", temperature = T, rate_scaling = "Calibrated", verbosity = 0)
o.start_state = [start_complex_top, start_complex_bot]
o.stop_conditions = [success_stop_condition,failed_stop_condition]
# Now go ahead and run the simulations.
initialize_energy_model(o) # concentration changes, so we must make sure energies are right
s = SimSystem(o)
s.start()
dataset = o.interface.results
# Now determine the reaction model parameters from the simulation results. (Simplified from hybridization_first_step_mode.py.)
collision_rates = np.array( [i.collision_rate for i in dataset] )
was_success = np.array([1 if i.tag=="SUCCESS" else 0 for i in dataset])
was_failure = np.array([0 if i.tag=="SUCCESS" else 1 for i in dataset])
forward_times = np.array( [i.time for i in dataset if i.tag == "SUCCESS"] )
reverse_times = np.array( [i.time for i in dataset if i.tag == "FAILURE" or i.tag == None] )
# Calculate first-order rate constants for the duration of the reactions (both productive and unproductive).
k2 = 1.0/np.mean(forward_times)
k2prime = 1.0/np.mean(reverse_times)
# Calculate second-order rate constants for productive and unproductive reactions.
k1 = np.mean( collision_rates * was_success )
k1prime = np.mean( collision_rates * was_failure )
return k1, k2, k1prime, k2prime
def doSims(strandSeq, numTraj=2):
o1 = standardOptions()
o1.simulation_mode = Options.trajectory
o1.num_simulations = numTraj
o1.output_interval = 1
o1.simulation_time = ATIME_OUT
SHORT_SEQ1 = "ACCTCT"
SHORT_SEQ2 = "TCTTTA"
SHORT_SEQ7 = "ACATCC"
SHORT_SEQ5 = "TACTAC"
SHORT_SEQ6 = "ACCATT"
SHORT_SEQT = "CTCT"
LONG_SEQ2 = "CCAAACAAAACCTAT"
LONG_SEQ5 = "AACCACCAAACTTAT"
LONG_SEQ6 = "CCTAACACAATCACT"
# some ive made up, but these shouldn't make much difference
LONG_SEQ7 = "CCACAAAACAAAACT"
LONG_SEQ1 = "CATCCATTCAACTAT"
LONG_SEQT = SHORT_SEQT
CL_LONG_S18 = "TCTTCTAACAT"
CL_LONG_S5 = "CCACCAAACTT"
CL_LONG_S6 = "TAACACAATCA"
CL_LONG_S29 = "CCAATACTCCT"
CL_LONG_S53 = "TATCTAATCTC"
CL_LONG_S44 = "AAACTCTCTCT"
CL_LONG_SEQT = "TCT"
CLAMP_SEQ = "CA"
SHORT_GATE_A_SEQ = [SHORT_SEQ1, SHORT_SEQ2, SHORT_SEQ5, SHORT_SEQ7, SHORT_SEQT]
SHORT_GATE_B_SEQ = [SHORT_SEQ2, SHORT_SEQ5, SHORT_SEQ6, SHORT_SEQ7, SHORT_SEQT]
LONG_GATE_A_SEQ = [LONG_SEQ1, LONG_SEQ2, LONG_SEQ5, LONG_SEQ7, LONG_SEQT]
LONG_GATE_B_SEQ = [LONG_SEQ2, LONG_SEQ5, LONG_SEQ6, LONG_SEQ7, LONG_SEQT]
CL_LONG_GATE_A_SEQ = [CL_LONG_S44, CL_LONG_S18,
CL_LONG_S5, CL_LONG_S29, CL_LONG_SEQT, CLAMP_SEQ]
CL_LONG_GATE_B_SEQ = [CL_LONG_S53, CL_LONG_S5,
CL_LONG_S6, CL_LONG_S29, CL_LONG_SEQT, CLAMP_SEQ]
clamped_gate_output_leak(o1, CL_LONG_GATE_A_SEQ, 10)
o1.initial_seed = 1777
s = SimSystem(o1)
s.start()
printTrajectory(o1)
def actual_simulation(toehold_length, num_traj, rate_method_k_or_m, index):
print "Starting %d simulations for toehold length %d and %s kinetics." % (num_traj, toehold_length, rate_method_k_or_m)
o = create_setup(toehold_length, num_traj, rate_method_k_or_m)
s = SimSystem(o)
s.start()
prefix = "Data_toehold_{0}".format(toehold_length)
filename = "DATA_{0}_{1}_{2:04}.dat".format(rate_method_k_or_m, toehold_length, index)
full_filename = os.path.join(prefix, filename)
f = open(full_filename, 'wb')
cPickle.dump(o.interface.results, f, protocol=-1)
f.close()
def debugTester():
"""" Debug tester. """
options = simulationRickettsia(trialsIn=1)
options.simulation_mode = Literals.trajectory
options.output_interval = 10000
options.temperature = 25.0
options.simulation_time = 5.0e-1
options.join_concentration = 0.1
s = SimSystem(options)
s.start()
printTrajectory(options)
def first_step_simulation(strand_seq, num_traj, T=25, rate_method_k_or_m="Metropolis", concentration=50e-9, material="DNA"):
# Run the simulations
print "Running %d first step mode simulations for %s (with Boltzmann sampling)..." % (num_traj,strand_seq)
o = create_setup(strand_seq, num_traj, T, rate_method_k_or_m, material)
initialize_energy_model(o) # Prior simulations could have been for different temperature, material, etc.
# But Multistrand "optimizes" by sharing the energy model parameters from sim to sim.
# So if in the same python session you have changed parameters, you must re-initialize.
s = SimSystem(o)
s.start()
return o
def first_passage_dissociation(strand_seq, trials, T=25, material="DNA"):
print "Running %d first passage time simulations for dissociation of %s..." % (
trials, strand_seq)
# Using domain representation makes it easier to write secondary structures.
onedomain = Domain(name="itall", sequence=strand_seq)
top = Strand(name="top", domains=[onedomain])
bot = top.C
single_strand_top = Complex(strands=[top], structure=".")
single_strand_bot = Complex(strands=[bot], structure=".")
duplex_complex = Complex(strands=[top, bot], structure="(+)")
# Declare the simulation complete if the strands become single-stranded again.
success_stop_condition = StopCondition(
"SUCCESS", [(single_strand_top, Dissoc_Macrostate, 0)])
o = Options(
simulation_mode="First Passage Time",
parameter_type="Nupack",
substrate_type=material,
rate_method="Metropolis",
num_simulations=trials,
simulation_time=10.0,
join_concentration=
1e-6, # 1 uM concentration, but doesn't matter for dissociation
dangles="Some",
temperature=T,
rate_scaling="Calibrated",
verbosity=0)
o.start_state = [duplex_complex]
o.stop_conditions = [success_stop_condition]
# Now go ahead and run the simulations.
initialize_energy_model(
o) # concentration changes, so we must make sure energies are right
s = SimSystem(o)
s.start()
dataset = o.interface.results
times = np.array([i.time for i in dataset])
timeouts = [i for i in dataset if not i.tag == 'SUCCESS']
if len(timeouts) > 0:
print "Warning: %d of %d dissociation trajectories did not finishin allotted %g seconds..." % (
len(timeouts), len(times), 10.0)
for i in timeouts:
assert (i.tag == Literals.time_out)
assert (i.time >= 10.0)
krev = 1.0 / np.mean(times)
return krev
def doSims(strandSeq, numTraj=2):
o1 = standardOptions()
o1.num_simulations = numTraj
o1.output_interval = 1
hybridization(o1, strandSeq)
o1.initial_seed = 1777
s = SimSystem(o1)
s.start()
printTrajectory(o1)
def printTrajectory(self):
instanceSeed = self.seed + (time.time() * 10000) % (math.pow(2, 32) -
1)
o1 = self.factory.new(instanceSeed)
o1.num_simulations = 1
o1.output_interval = 1
s = SimSystem(o1)
s.start()
seqstring = " "
for i in range(len(o1.full_trajectory)):
timeT = 1e3 * o1.full_trajectory_times[i]
states = o1.full_trajectory[i]
ids = []
newseqs = []
structs = []
dG = 0.0
pairTypes = []
for state in states:
ids += [str(state[2])]
newseqs += [
state[3]
] # extract the strand sequences in each complex (joined by "+" for multistranded complexes)
structs += [
state[4]
] # similarly extract the secondary structures for each complex
dG += dG + state[5]
newseqstring = ' '.join(
newseqs
) # make a space-separated string of complexes, to represent the whole tube system sequence
tubestruct = ' '.join(
structs
) # give the dot-paren secondary structure for the whole test tube
if not newseqstring == seqstring:
print(newseqstring)
seqstring = newseqstring # because strand order can change upon association of dissociation, print it when it changes
print(tubestruct + (' t=%.6f ms, dG=%3.2f kcal/mol ' %
(timeT, dG)))
def first_step_simulation(strand_seq, trials, T=25, material="DNA"):
print ("Running %i first step mode simulations for %s (with Boltzmann sampling)..." % (trials, strand_seq))
# Using domain representation makes it easier to write secondary structures.
onedomain = Domain(name="onedomain", sequence=strand_seq)
gdomain = Domain(name="gdomain", sequence="TTTT")
top = Strand(name="top", domains=[onedomain])
bot = top.C
dangle = Strand(name="Dangle", domains=[onedomain, gdomain])
duplex_complex = Complex(strands=[top, bot], structure="(+)")
invader_complex = Complex(strands=[dangle], structure="..")
duplex_invaded = Complex(strands=[dangle, bot], structure="(.+)")
# Declare the simulation complete if the strands become a perfect duplex.
success_stop_condition = StopCondition(Options.STR_SUCCESS, [(duplex_invaded, Options.exactMacrostate, 0)])
failed_stop_condition = StopCondition(Options.STR_FAILURE, [(duplex_complex, Options.dissocMacrostate, 0)])
for x in [duplex_complex, invader_complex]:
x.boltzmann_count = trials
x.boltzmann_sample = True
# the first argument has to be trials.
def getOptions(trials, material, duplex_complex, dangle, success_stop_condition, failed_stop_condition):
o = Options(simulation_mode="First Step", substrate_type=material, rate_method="Metropolis",
num_simulations=trials, simulation_time=ATIME_OUT, temperature=T)
o.start_state = [duplex_complex, dangle]
o.stop_conditions = [success_stop_condition, failed_stop_condition]
# FD: The result of this script depend significantly on JS or DNA23 parameterization.
o.unimolecular_scaling = 5.0e6;
o.bimolecular_scaling = 1.4e6;
return o
myOptions = getOptions(trials,material, duplex_complex, invader_complex, success_stop_condition, failed_stop_condition)
s = SimSystem(myOptions)
s.start()
print "debug_mac2 finished running."
def first_passage_association(strand_seq, trials, concentration, T=25, material="DNA"):
print "Running %d first passage time simulations for association of %s at %s..." % (trials, strand_seq, concentration_string(concentration))
# Using domain representation makes it easier to write secondary structures.
onedomain = Domain(name="itall",sequence=strand_seq)
top = Strand(name="top",domains=[onedomain])
bot = top.C
duplex_complex = Complex(strands=[top, bot],structure="(+)")
single_strand_top = Complex(strands=[top],structure=".")
single_strand_bot = Complex(strands=[bot],structure=".")
# Start with Boltzmann-sampled single-strands... it only seems fair.
single_strand_top.boltzmann_count = trials
single_strand_bot.boltzmann_count = trials
single_strand_top.boltzmann_sample = True
single_strand_bot.boltzmann_sample = True
# Declare the simulation complete if the strands become a perfect duplex.
success_stop_condition = StopCondition("SUCCESS",[(duplex_complex,Exact_Macrostate,0)])
o = Options(simulation_mode="First Passage Time",parameter_type="Nupack", substrate_type=material,
rate_method = "Metropolis", num_simulations = trials, simulation_time=10.0,
join_concentration=concentration,
dangles = "Some", temperature = T, rate_scaling = "Calibrated", verbosity = 0)
o.start_state = [single_strand_top, single_strand_bot]
o.stop_conditions = [success_stop_condition]
# Now go ahead and run the simulations.
initialize_energy_model(o) # concentration changes, so we must make sure energies are right
s = SimSystem(o)
s.start()
dataset = o.interface.results
times = np.array([i.time for i in dataset])
timeouts = [i for i in dataset if not i.tag == 'SUCCESS']
if len(timeouts)>0 :
print "some association trajectories did not finish..."
for i in timeouts :
assert (i.type_name=='Time')
assert (i.tag == None )
assert (i.time >= 10.0)
print "average completion time = %g seconds at %s" % (np.mean(times),concentration_string(concentration))
keff = 1.0/np.mean( times )/concentration
return keff
def transition_mode_simulation(strand_seq, duration, concentration, T=25, material="DNA"):
print "Running %g seconds of transition mode simulations of %s at %s..." % (duration, strand_seq, concentration_string(concentration))
# Using domain representation makes it easier to write secondary structures.
onedomain = Domain(name="itall",sequence=strand_seq)
top = Strand(name="top",domains=[onedomain])
bot = top.C
duplex_complex = Complex(strands=[top, bot],structure="(+)")
single_strand_top = Complex(strands=[top],structure=".")
single_strand_bot = Complex(strands=[bot],structure=".")
# Declare macrostates
single_stranded_macrostate = Macrostate("SINGLE",[(single_strand_top,Dissoc_Macrostate,0)])
duplex_macrostate = Macrostate("DUPLEX",[(duplex_complex,Loose_Macrostate,4)])
o = Options(simulation_mode="Transition",parameter_type="Nupack", substrate_type=material,
rate_method = "Metropolis", num_simulations = 1, simulation_time=float(duration), # time must be passed as float, not int
join_concentration=concentration,
dangles = "Some", temperature = T, rate_scaling = "Calibrated", verbosity = 0)
o.start_state = [single_strand_top, single_strand_bot]
o.stop_conditions = [single_stranded_macrostate, duplex_macrostate] # not actually stopping, just tracking
# Now go ahead and run the simulations until time-out.
initialize_energy_model(o) # concentration changes, so we must make sure energies are right
s = SimSystem(o)
s.start()
# Now make sense of the results.
transition_dict = parse_transition_lists(o.interface.transition_lists)
print_transition_dict( transition_dict, o )
# A is SINGLE, B is DUPLEX
N_AtoA = float(len( transition_dict['A -> A'] )) if 'A -> A' in transition_dict else 0
dT_AtoA = np.mean( transition_dict['A -> A'] ) if N_AtoA > 0 else 1 # will be mult by zero in that case
N_AtoB = float(len( transition_dict['A -> B'] )) if 'A -> B' in transition_dict else 0
dT_AtoB = np.mean( transition_dict['A -> B'] ) if N_AtoB > 0 else 1
N_BtoB = float(len( transition_dict['B -> B'] )) if 'B -> B' in transition_dict else 0
dT_BtoB = np.mean( transition_dict['B -> B'] ) if N_BtoB > 0 else 1
N_BtoA = float(len( transition_dict['B -> A'] )) if 'B -> A' in transition_dict else 0
dT_BtoA = np.mean( transition_dict['B -> A'] ) if N_BtoA > 0 else 1
keff = 1.0/(dT_AtoB + (N_AtoA/N_AtoB)*dT_AtoA)/concentration if N_AtoB > 0 else None
krev = 1.0/(dT_BtoA + (N_BtoB/N_BtoA)*dT_BtoB) if N_BtoA > 0 else None
return keff, krev
def doSims(strandSeq, numTraj=2):
o1 = standardOptions()
o1.num_simulations = numTraj
o1.output_interval = 1
o1.simulation_time = ATIME_OUT
# o1.substrate_type = Options.substrateRNA
hybridization(o1, strandSeq )
o1.initial_seed = 1777+6
s = SimSystem(o1)
s.start()
printTrajectory(o1)
def doSim(myFactory, aFactory, list0, list1, instanceSeed, nForwardIn,
nReverseIn):
try:
myOptions = myFactory.new(instanceSeed)
myOptions.num_simulations = self.trialsPerThread
except:
self.exceptionFlag.value = False
return
""" Overwrite the result factory method if we are not using First Step Mode.
By default, the results object is a First Step object.
"""
if not myOptions.simulation_mode == Literals.first_step:
self.settings.rateFactory.first_passage_time = MergeSimSettings.RESULTTYPE3
try:
s = SimSystem(myOptions)
s.start()
except:
self.exceptionFlag.value = False
return
myFSR = self.settings.rateFactory(myOptions.interface.results)
nForwardIn.value += myFSR.nForward + myFSR.nForwardAlt
nReverseIn.value += myFSR.nReverse
for result in myOptions.interface.results:
list0.append(result)
for endState in myOptions.interface.end_states:
list1.append(endState)
if self.settings.debug:
self.printTrajectories(myOptions)
if not (aFactory == None):
aFactory.doAnalysis(myOptions)
def find_meanfirstpassagetime_Gillespie(self):
startime = timeit.default_timer()
options = doReaction([
self.num_simulations, self.simulation_time, self.reaction_type,
self.dataset_type, self.strands_list, self.sodium, self.magnesium,
self.kinetic_parameters_simulation, self.bimolecular_reaction,
self.temperature, self.temperature_change,
self.join_concentration_change, self.join_concentration,
rate_method, self.use_initialfinalfrompathway, self.startStates
])
#options.output_interval = 1 #to store all the transitions!!!!!!!!!!!!!!!!!!
s = SimSystem(options)
s.start()
myRates = FirstPassageRate(options.interface.results)
del s
finishtime = timeit.default_timer()
#print "average sampling time is " , str ( (finishtime -startime ) / self.num_simulations )
mfpt = myRates.k1()
del myRates
gc.collect()
return mfpt
def doSims(strandSeq, numTraj=2):
o1 = standardOptions()
o1.simulation_mode = Literals.trajectory
o1.num_simulations = numTraj
o1.output_interval = 1
o1.join_concentration = 1.0e-9
# o1.join_concentration = 1.0
o1.simulation_time = 0.000005
o1.DNA23Metropolis()
seq1 = "ACTGACTGACTG"
seq2 = "ACTG"
seq3 = "CATTCAGTACAGT"
struct = "((((((.((.(.+).((+)).)).)).))))"
# # Using domain representation makes it easier to write secondary structures.
# domain1 = Domain(name="d1", sequence=seq1)
# domain2 = Domain(name="d2", sequence=seq2)
# domain3 = Domain(name="d3", sequence=seq3)
#
# strand1 = Strand(name="s1", domains=[domain1])
# strand2 = Strand(name="s2", domains=[domain2])
# strand3 = Strand(name="s3", domains=[domain3])
myComplex = makeComplex([seq1, seq2, seq3], struct)
print myComplex
o1.start_state = [myComplex]
# Note: no stopping conditions
o1.initial_seed = 1777 + 6
s = SimSystem(o1)
s.start()
printTrajectory(o1)
def doSims(strandSeq, numTraj=2):
curr = time.time()
o1 = standardOptions(tempIn=36.95)
o1.num_simulations = numTraj
o1.output_time = 0.0004 # 0.2 ms output
o1.simulation_time = 0.52 # 10 ms
o1.gt_enable = 1
o1.substrate_type = Literals.substrateRNA
o1.simulation_mode = Literals.trajectory
o1.cotranscriptional = True
# enables the strand growing on the 3' end.
# onedomain = Domain(name="itall", sequence="GGAACCGUCUCCCUCUGCCAAAAGGUAGAGGGAGAUGGAGCAUCUCUCUCUACGAAGCAGAGAGAGACGAAGG")
# onedomain = Domain(name="itall", sequence="GGAACCGTCTCCCTCTGCCAAAAGGTAGAGGGAGATGGAGCATCTCTCTCTACGAAGCAGAGAGAGACGAAGG")
# onedomain = Domain(name="itall", sequence="GGAACCGTCTCCCTCTGCCAAAAGGTAGAGGGAGATGGAGCATCTCTCTCTACGAAGCAGAGAGAGACGAAGGGGAACCGTCTCCCTCTGCCAAAAGGTAGAGGGAGATGGAGCATCTCTCTCTACGAAGCAGAGAGAGACGAAGG")
# onedomain = Domain(name="itall", sequence="ATTCCGGTTGATCCTGCCGGAGGTCATTGCTATTGGGGTCCGATTTAGCCATGCTAGTTGCACGAGTTCATACTCGTGGCGAAAAGCTCAGTAACACGTGGCCAAACTACCCTACAGAGAACGATAACCTCGGGAAACTGAGGCTAATAGTTCATACGGGAGTCATGCTGGAATGCCGACTCCCCGAAACGCTCAGGCGCTGTAGGATGTGGCTGCGGCCGATTAGGTAGACGGTGGGGTAACGGCCCACCGTGCCGATAATCGGTACGGGTTGTGAGAGCAAGAGCCCGGAGACGGAATCTGAGACAAGATTCCGGGCCCTACGGGGCGCAGCAGGCGCGAAACCTTTACACTGCACGCAAGTGCGATAAGGGGACCCCAAGTGCGAGGGCATATAGTCCTCGCTTTTCTCGACCGTAAGGCGGTCGAGGAATAAGAGCTGGGCAAGACCGGTGCCAGCCGCCGCGGTAATACCGGCAGCTCAAGTGATGACCGATATTATTGGGCCTAAAGCGTCCGTAGCCGGCCACGAAGGTTCATCGGGAAATCCGCCAGCTCAACTGGCGGGCGTCCGGTGAAAACCACGTGGCTTGGGACCGGAAGGCTCGAGGGGTACGTCCGGGGTAGGAGTGAAATCCCGTAATCCTGGACGGACCACCGATGGCGAAAGCACCTCGAGAAGACGGATCCGACGGTGAGGGACGAAAGCTAGGGTCTCGAACCGGATTAGATACCCGGGTAGTCCTAGCTGTAAACGATGCTCGCTAGGTGTGACACAGGCTACGAGCCTGTGTTGTGCCGTAGGGAAGCCGAGAAGCGAGCCGCCTGGGAAGTACGTCCGCAAGGATGAAACTTAAAGGAATTGGCGGGGGAGCACTACAACCGGAGGAGCCTGCGGTTTAATTGGACTCAACGCCGGACATCTCACCAGCTCCGACTACAGTGATGACGATCAGGTTGATGACCTTATCACGACGCTGTAGAGAGGAGGTGCATGGCCGCCGTCAGCTCGTACCGTGAGGCGTCCTGTTAAGTCAGGCAACGAGCGAGACCCGCACTTCTAATTGCCAGCAGCAGTTTCGACTGGCTGGGTACATTAGAAGGACTGCCGCTGCTAAAGCGGAGGAAGGAACGGGCAACGGTAGGTCAGTATGCCCCGAATGAGCTGGGCTACACGCGGGCTACAATGGTCGAGACAATGGGTTGCTATCTCGAAAGAGAACGCTAATCTCCTAAACTCGATCGTAGTTCGGATTGAGGGCTGAAACTCGCCCTCATGAAGCTGGATTCGGTAGTAATCGCATTTCAATAGAGTGCGGTGAATACGTCCCTGCTCCTTGCACACACCGCCCGTCAAAGCACCCGAGTGAGGTCCGGATGAGGCCACCACACGGTGGTCGAATCTGGGCTTCGCAAGGGGGCTTAAGTCGTAACAAGGTAGCCGTAGGGGAATCTGCGGCTGGATCACCTCCTG")
# onedomain = Domain(name="itall", sequence="ATTCCGGTTGATCCTGCCGGAGGTCATTGCTATTGGGGTCCGATTTAGCCATGCTAGTTGCACGAGTTCATACTCGTGGCGAAAAGCTCAGTAACACGTGGCCAAACTACCCTACAGAGAACGATAACCTCGGGAAACTGAGGCTAATAGTTCATACGGGAGTCATGCTGGAATGCCGACTCCCCGAAACGCTCAGGCGCTGTAGGATGTGGCTGCGGCCGATTAGGTAGACGGTGGGGTAACGGCCCACCGTGCCGATAATCGGTACGGGTTGTGAGAGCAAGAGCCCGGAGACGGAATCTGAGACAAGATTCCGGGCCCTA") #CGGGGCGCAGCAGGCGCGAAACCTTTACACTGCACGCAAGTGCGATAAGGGGACCCCAAGTGCGAGGGCATATAGTCCTCGCTTTTCTCGACCGTAAGGCGGTCGAGGAATAAGAGCTGGGCAAGACCGGTGCCAGCCGCCGCGGTAATACCGGCAGCTCAAGTGATGACCGATATTATTGGGCCTAAAGCGTCCGTAGCCGGCCACGAAGGTTCATCGGGAAATCCGCCAGCTCAACTGGCGGGCGTCCGGTGAAAACCACGTGGCTTGGGACCGGAAGGCTCGAGGGGTACGTCCGGGGTAGGAGTGAAATCCCGTAATCCTGGACGGACCACCGATGGCGAAAGCACCTCGAGAAGACGGATCCGACGGTGAGGGACGAAAGCTAGGGTCTCGAACCGGATTAGATACCCGGGTAGTCCTAGCTGTAAACGATGCTCGCTAGGTGTGACACAGGCTACGAGCCTGTGTTGTGCCGTAGGGAAGCCGAGAAGCGAGCCGCCTGGGAAGTACGTCCGCAAGGATGAAACTTAAAGGAATTGGCGGGGGAGCACTACAACCGGAGGAGCCTGCGGTTTAATTGGACTCAACGCCGGACATCTCACCAGCTCCGACTACAGTGATGACGATCAGGTTGATGACCTTATCACGACGCTGTAGAGAGGAGGTGCATGGCCGCCGTCAGCTCGTACCGTGAGGCGTCCTGTTAAGTCAGGCAACGAGCGAGACCCGCACTTCTAATTGCCAGCAGCAGTTTCGACTGGCTGGGTACATTAGAAGGACTGCCGCTGCTAAAGCGGAGGAAGGAACGGGCAACGGTAGGTCAGTATGCCCCGAATGAGCTGGGCTACACGCGGGCTACAATGGTCGAGACAATGGGTTGCTATCTCGAAAGAGAACGCTAATCTCCTAAACTCGATCGTAGTTCGGATTGAGGGCTGAAACTCGCCCTCATGAAGCTGGATTCGGTAGTAATCGCATTTCAATAGAGTGCGGTGAATACGTCCCTGCTCCTTGCACACACCGCCCGTCAAAGCACCCGAGTGAGGTCCGGATGAGGCCACCACACGGTGGTCGAATCTGGGCTTCGCAAGGGGGCTTAAGTCGTAACAAGGTAGCCGTAGGGGAATCTGCGGCTGGATCACCTCCTG")
onedomain = Domain(
name="itall",
sequence=
"ATTCCGGTTGATCCTGCCGGAGGTCATTGCTATTGGGGTCCGATTTAGCCATGCTAGTTGCACGAGTTCATACTCGTGGCGAAAAGCTCAGTAACACGTGGCCAAACTACCCTACAGAGAACGATAACCTCGGGAAACTGAGGCTAATAGTTCATACGGGAGTCATGCTGGAATGCCGACTCCCCGAAACGCTCAGGCGCTGTAGGATGTGGCTGCGGCCGATTAGGTAGACGGTGGGGTAACGGCCCACCGTGCCGATAATCGGTACGGGTTGTGAGAGCAAGAGCCCGGAGACGGAATCTGAGACAAGATTCCGGGCCCTACGGGGCGCAGCAGGCGCGAAACCTTTACACTGCACGCAAGTGCGATAAGGGGACCCCAAGTGCGAGGGCATATAGTCCTCGCTTTTCTCGACCGTAAGGCGGTCGAGGAATAAGAGCTGGGCAAGACCGGTGCCAGCCGCCGCGGTAATACCGGCAGCTCAAGTGATGA"
) #CCGATATTATTGGGCCTAAAGCGTCCGTAGCCGGCCACGAAGGTTCATCGGGAAATCCGCCAGCTCAACTGGCGGGCGTCCGGTGAAAACCACGTGGCTTGGGACCGGAAGGCTCGAGGGGTACGTCCGGGGTAGGAGTGAAATCCCGTAATCCTGGACGGACCACCGATGGCGAAAGCACCTCGAGAAGACGGATCCGACGGTGAGGGACGAAAGCTAGGGTCTCGAACCGGATTAGATACCCGGGTAGTCCTAGCTGTAAACGATGCTCGCTAGGTGTGACACAGGCTACGAGCCTGTGTTGTGCCGTAGGGAAGCCGAGAAGCGAGCCGCCTGGGAAGTACGTCCGCAAGGATGAAACTTAAAGGAATTGGCGGGGGAGCACTACAACCGGAGGAGCCTGCGGTTTAATTGGACTCAACGCCGGACATCTCACCAGCTCCGACTACAGTGATGACGATCAGGTTGATGACCTTATCACGACGCTGTAGAGAGGAGGTGCATGGCCGCCGTCAGCTCGTACCGTGAGGCGTCCTGTTAAGTCAGGCAACGAGCGAGACCCGCACTTCTAATTGCCAGCAGCAGTTTCGACTGGCTGGGTACATTAGAAGGACTGCCGCTGCTAAAGCGGAGGAAGGAACGGGCAACGGTAGGTCAGTATGCCCCGAATGAGCTGGGCTACACGCGGGCTACAATGGTCGAGACAATGGGTTGCTATCTCGAAAGAGAACGCTAATCTCCTAAACTCGATCGTAGTTCGGATTGAGGGCTGAAACTCGCCCTCATGAAGCTGGATTCGGTAGTAATCGCATTTCAATAGAGTGCGGTGAATACGTCCCTGCTCCTTGCACACACCGCCCGTCAAAGCACCCGAGTGAGGTCCGGATGAGGCCACCACACGGTGGTCGAATCTGGGCTTCGCAAGGGGGCTTAAGTCGTAACAAGGTAGCCGTAGGGGAATCTGCGGCTGGATCACCTCCTG")
top = Strand(name="top", domains=[onedomain])
startTop = Complex(strands=[top], structure=".")
o1.start_state = [startTop]
setArrParams(o1, 92)
# o1.initial_seed = 1777+6
s = SimSystem(o1)
s.start()
printTrajectory(o1)
print "Exe time is " + str(time.time() - curr)
def run_sims2():
print "Performing simulations..."
# compare closing of stems based on possible kinetic traps
trial_numbers = 10
o1 = create_setup(trial_numbers, toehold_t, toehold_d, domain_1)
o2 = create_setup(trial_numbers, toehold_t, toehold_d, domain_2)
for o in [o1, o2]:
s = SimSystem(o)
s.start()
# all these simulations are at the same join_concentration and temperature,
# so there's no need to re-initialize the energy model before each one.
all_results = [o.interface.results for o in [o1, o2]]
all_seqs = ["one", "two"]
print "Plotting results..."
plot_histograms(all_results, figure=1, labels=all_seqs)
plot_completion_graph(all_results, figure=2, labels=all_seqs)
def run_sims():
print("Performing simulations...")
# compare closing of stems based on possible kinetic traps
o1 = setup_options_hairpin(
trials=1000, stem_seq="GCATGC",
hairpin_seq="TTTT") # 2-base misaligned GC pairing possible
o2 = setup_options_hairpin(
trials=1000, stem_seq="GGCGGC",
hairpin_seq="TTTT") # 3-base misaligned GGC pairing possible
o3 = setup_options_hairpin(
trials=1000, stem_seq="GCCGCG", hairpin_seq="TTTT"
) # strong stem, but no significant misaligned pairing
o4 = setup_options_hairpin(
trials=1000, stem_seq="ATTATA",
hairpin_seq="TTTT") # weak stem, no significant misaligned pairing
s = SimSystem(o1)
s.start()
s = SimSystem(o2)
s.start()
s = SimSystem(o3)
s.start()
s = SimSystem(o4)
s.start()
# all these simulations are at the same join_concentration and temperature,
# so there's no need to re-initialize the energy model before each one.
all_results = [o.interface.results for o in [o1, o2, o3, o4]]
all_seqs = [o.start_state[0].sequence for o in [o1, o2, o3, o4]]
print("Plotting results...")
plot_histograms(all_results, figure=1, labels=all_seqs)
plot_completion_graph(all_results, figure=2, labels=all_seqs)
# conclusions:
# weak stem forms slowly, but without traps.
# stronger stems form quickly, but if 3-base misalignment is possible, it may take a long time
special = 'fastest' # or 'slowest', if you wish, but these trajectories involve many many steps!
print("Showing the %s trajectories for each hairpin sequence..." % special)
show_interesting_trajectories(all_results, all_seqs, special)
def test_run_system_several_times(self):
""" Test [System]: Create three system objects, then run each in sequence
We run a system several times (using the same options object, but in sequence)
Needs changing in the future."""
system = SimSystem(self.options)
system.start()
MI_System_Object_TestCase.str_run_system_several_times = "First run results:\n{0}\n".format(str(self.options.interface))
system2 = SimSystem(self.options)
system2.start()
MI_System_Object_TestCase.str_run_system_several_times += "Second run results [different system]:\n{0}\n".format(str(self.options.interface))
system3 = SimSystem(self.options)
system3.start()
MI_System_Object_TestCase.str_run_system_several_times += "Third run results [yet another system]:\n{0}\n".format(str(self.options.interface))
def show_interesting_trajectories(result_lists, seqs, type='fastest'):
mintimes = []
maxtimes = []
slowseeds = []
fastseeds = []
for n in range(len(result_lists)):
times = 1e6 * np.array([
i.time for i in result_lists[n]
]) # convert from seconds to microseconds units.
slowseeds.append(result_lists[n][np.argmax(
times)].seed) # find the seed used for the slowest simulation
fastseeds.append(result_lists[n][np.argmin(
times)].seed) # find the seed used for the fastest simulation
mintimes.append(np.min(times))
maxtimes.append(np.max(times))
# taken from hairpin_trajectories.py
def print_trajectory(o):
print(o.full_trajectory[0][0][3]) # the strand sequence
print(o.start_state[0].structure)
for i in range(len(o.full_trajectory)):
time = 1e6 * o.full_trajectory_times[i]
state = o.full_trajectory[i][0]
struct = state[4]
dG = state[5]
print(struct + ' t=%11.9f microseconds, dG=%6.2f kcal/mol' %
(time, dG))
# take a look at the fastest folds. to take a look at the more interesting slowest folds,
# change "mintimes" to "maxtimes" and change "fastseeds" to "slowseeds"; do this based on 'type' argument
seeds = fastseeds if type == 'fastest' else slowseeds
times = mintimes if type == 'fastest' else maxtimes
for (seq, seed, time) in zip(seqs, seeds, times):
s1 = Strand(name="hairpin", sequence=seq)
c1 = Complex(strands=[s1], structure=16 * '.') # hard-coded length 16
c2 = Complex(strands=[s1], structure="((((((....))))))"
) # hard-coded stem length 6, loop length 4
sc = StopCondition("CLOSED", [(c2, Exact_Macrostate, 0)])
# For future reference, StopConditions and Macrostates (same thing) are provided as a list of match conditions,
# all of which must be matched. I.e. there is an implicit AND being evaluated. E.g.
# sc = StopCondition( "EXAMPLE", [(c2,Loose_Macrostate,8), (c1,Loose_Macrostate,4)]
# would specify the intersection of those two macrostates, i.e. any 2 base pairs of the helix (and maybe more).
o = Options(
temperature=310.15,
dangles='Some',
start_state=[c1],
simulation_time=
0.1, # 0.1 seconds (lots more time than hairpin_trajectories, to accommodate slow folds)
num_simulations=1, # don't play it again, Sam
output_interval=1, # record every single step
rate_method=
'Metropolis', # the default is 'Kawasaki' (numerically, these are 1 and 2 respectively)
rate_scaling=
'Calibrated', # this is the same as 'Default'. 'Unitary' gives values 1.0 to both.
simulation_mode='Trajectory'
) # numerically 128. See interface/_options/constants.py for more info about all this.
o.stop_conditions = [sc] # don't wait for the time-out
o.initial_seed = seed # start with the same random seed as before...
s = SimSystem(o)
s.start()
print_trajectory(o)
print("Original run's time: %g microseconds" % time)
def first_step_simulation(strand_seq, num_traj, T=25, rate_method_k_or_m="Metropolis", concentration=50e-9, material="DNA"):
# Run the simulations
print "Running first step mode simulations for %s (with Boltzmann sampling)..." % (strand_seq)
o = create_setup(strand_seq, num_traj, T, rate_method_k_or_m, material)
initialize_energy_model(o) # Prior simulations could have been for different temperature, material, etc.
# But Multistrand "optimizes" by sharing the energy model parameters from sim to sim.
# So if in the same python session you have changed parameters, you must re-initialize.
s = SimSystem(o)
s.start()
dataset = o.interface.results
# You might be interested in examining the data manually when num_traj < 10
# for i in dataset:
# print i.type_name
# print i
# Extract the timing information for successful and failed runs
print
print "Inferred rate constants with analytical error bars:"
N_forward, N_reverse, kcoll, forward_kcoll, reverse_kcoll, k1, k2, k1prime, k2prime, keff, zcrit = compute_rate_constants(dataset,concentration)
# Bootstrapping is a technique that estimates statistical properties by assuming that the given samples adequately represent the true distribution,
# and then resampling from that distribution to create as many mock data sets as you want. The variation of statistical quantities
# in the mock data sets are often a good estimate of the true values.
# We rely on bootstrapping to get error bars for k_eff, and to validate our estimated error bars for k2 and k2prime.
Nfs, Nrs, kcfs, kcrs, k1s, k2s, k1primes, k2primes, keffs, zcrits = ([],[],[],[],[],[],[],[],[],[])
for i in range(1000):
t_dataset = resample_with_replacement(dataset,len(dataset))
t_N_forward, t_N_reverse, t_kcoll, t_forward_kcoll, t_reverse_kcoll, t_k1, t_k2, t_k1prime, t_k2prime, t_keff, t_zcrit = \
compute_rate_constants(t_dataset, concentration, printit=False)
Nfs.append(t_N_forward)
Nrs.append(t_N_reverse)
kcfs.append(t_forward_kcoll)
kcrs.append(t_reverse_kcoll)
k1s.append(t_k1)
k2s.append(t_k2)
k1primes.append(t_k1prime)
k2primes.append(t_k2prime)
keffs.append(t_keff)
zcrits.append(t_zcrit)
std_Nfs = np.std(Nfs)
std_Nrs = np.std(Nrs)
std_kcfs = np.std(kcfs)
std_kcrs = np.std(kcrs)
std_k1 = np.std(k1s)
std_k2 = np.std(k2s)
std_k1prime = np.std(k1primes)
std_k2prime = np.std(k2primes)
std_keff = np.std(keffs)
std_zcrit = np.std(zcrits)
print
print "Re-sampled rate constants with bootstrapped error bars:"
if True:
print "N_forward = %d +/- %g" % (t_N_forward, std_Nfs)
print "N_reverse = %d +/- %g" % (t_N_reverse, std_Nrs)
print "k_collision_forward = %g +/- %g /M/s (i.e. +/- %g %%)" % (t_forward_kcoll, std_kcfs, 100*std_kcfs/forward_kcoll)
print "k_collision_reverse = %g +/- %g /M/s (i.e. +/- %g %%)" % (t_reverse_kcoll, std_kcrs, 100*std_kcrs/reverse_kcoll)
print "k1 = %g +/- %g /M/s (i.e. +/- %g %%)" % (t_k1,std_k1,100*std_k1/k1)
print "k2 = %g +/- %g /s (i.e. +/- %g %%)" % (t_k2,std_k2,100*std_k2/k2)
print "k1prime = %g +/- %g /M/s (i.e. +/- %g %%)" % (t_k1prime,std_k1prime,100*std_k1prime/k1prime)
print "k2prime = %g +/- %g /s (i.e. +/- %g %%)" % (t_k2prime,std_k2prime,100*std_k2prime/k2prime)
print "k_eff = %g +/- %g /M/s (i.e. +/- %g %%) at %s" % (t_keff,std_keff,100*std_keff/keff,concentration_string(concentration))
print "z_crit = %s +/- %s (i.e. +/- %g %%)" % (concentration_string(t_zcrit),concentration_string(std_zcrit),100*std_zcrit/zcrit)
print
return [N_forward, N_reverse, k1, k1prime, k2, k2prime, keff, zcrit, o]
def runPaths(optionsF, optionsArgs, space, transitions, initStates,
finalStates, sequences):
myOptions = optionsF(optionsArgs)
myOptions.activestatespace = True
myOptions.output_interval = 1
if not supplyInitialState == None:
myOptions.start_state = supplyInitialState
""" Set longer searching time for the initial state. """
if not ignoreInitialState:
myOptions.simulation_time = myOptions.simulation_time * 10.0
simTime = time.time()
s = SimSystem(myOptions)
''' a specialized routine that ends after taking all transitions'''
if inspecting == True:
s.localTransitions()
else:
s.start() # after this line, the computation is finished.
if self.verbosity:
print("Multistrand simulation is now done, time = %.2f" %
(time.time() - simTime))
""" load the space """
myFile = open(
self.the_dir + str(myOptions.interface.current_seed) +
"/protospace.txt", "r")
for line in myFile:
uniqueID, energyvals, seqs = self.parseState(
line, myOptions._temperature_kelvin,
myOptions.join_concentration)
if not uniqueID in sequences:
sequences[uniqueID] = seqs
if not uniqueID in space:
space[uniqueID] = energyvals
elif not space[uniqueID] == energyvals:
print("My hashmap contains " + str(uniqueID) +
" with Energy " + str(space[uniqueID]) +
" but found: " + str(energyvals))
print("Line = " + line)
""" load the transitions """
myFile = open(
self.the_dir + str(myOptions.interface.current_seed) +
"/prototransitions.txt", "r")
index = 0
go_on = True
myLines = []
for line in myFile:
myLines.append(line)
while go_on:
line1 = myLines[index]
line2 = myLines[index + 1]
line3 = myLines[index + 2]
index = index + 4 # note the whitespace
go_on = len(myLines) > index
uID1, ev1, seq1 = self.parseState(
line2, myOptions._temperature_kelvin,
myOptions.join_concentration)
uID2, ev2, seq2 = self.parseState(
line3, myOptions._temperature_kelvin,
myOptions.join_concentration)
transitionPair = (uID1, uID2)
if not transitionPair in transitions:
transitionList = list()
n_complex1 = int(line2.split()[0])
n_complex2 = int(line3.split()[0])
if n_complex1 == n_complex2:
transitionList.append(transitiontype.unimolecular)
if n_complex1 > n_complex2:
transitionList.append(transitiontype.bimolecularIn)
if n_complex2 > n_complex1:
transitionList.append(transitiontype.bimolecularOut)
if myOptions.rate_method == Literals.arrhenius:
# decode the transition and add it
transitionList.extend(codeToDesc(int(float(line1))))
transitions[transitionPair] = transitionList
""" load the initial states """
myFile = open(
self.the_dir + str(myOptions.interface.current_seed) +
"/protoinitialstates.txt", "r")
myLines = []
for line in myFile:
myLines.append(line)
index = 0
go_on = True
if len(myLines) == 0:
print("No initial states found!")
while go_on:
line1 = myLines[index]
line2 = myLines[index + 1]
index = index + 2 # note the whitespace
go_on = len(myLines) > index
uID1, ev1, seq1 = self.parseState(
line2, myOptions._temperature_kelvin,
myOptions.join_concentration)
count = int(line1.split()[0])
if not uID1 in initStates:
newEntry = InitCountFlux()
newEntry.count = count
newEntry.flux = 777777 # arrType is the flux, and is unique to the initial state
initStates[uID1] = newEntry
""" load the final states """
myFile = open(
self.the_dir + str(myOptions.interface.current_seed) +
"/protofinalstates.txt", "r")
myLines = []
for line in myFile:
myLines.append(line)
index = 0
go_on = True
if len(myLines) == 0:
# raise ValueError("No succesful final states found -- mean first passage time would be infinite ")
go_on = False
while go_on:
line1 = myLines[index]
line2 = myLines[index + 1]
index = index + 2
go_on = len(myLines) > (index + 1)
uID1, ev1, seq1 = self.parseState(
line1, myOptions._temperature_kelvin,
myOptions.join_concentration)
tag = line2.split()[0]
if not uID1 in finalStates:
finalStates[uID1] = tag
""" Now delete the files as they can get quite large """
os.remove(self.the_dir + str(myOptions.interface.current_seed) +
"/protospace.txt")
os.remove(self.the_dir + str(myOptions.interface.current_seed) +
"/prototransitions.txt")
os.remove(self.the_dir + str(myOptions.interface.current_seed) +
"/protoinitialstates.txt")
os.remove(self.the_dir + str(myOptions.interface.current_seed) +
"/protofinalstates.txt")
os.rmdir(self.the_dir + str(myOptions.interface.current_seed))
def run_trajectory(o): s = SimSystem(o) print "finished simsystem. now starting..." s.start() print "after call to start."
print(times[-1])
print(times[-2])
print(tubestructs[-1])
print(tubestructs[-2])
print(energies[-1])
print(energies[-2])
# print(round(times[-1], nVal) == round(2.00311181181e-06, nVal))
# print(round(times[-2], nVal) == round(1.99980667462e-06, nVal))
#
# print(tubestructs[-1] == "((.(.(....).)...))...(((((+))))).((((((((((((((((((((+))))))))))))))))))))")
# print(tubestructs[-2] == "((.(.(....).)...))..((((((+))))))((((((((((((((((((((+))))))))))))))))))))")
#
# print(round(energies[-1], 2) == round(-31.7, 2))
# print(round(energies[-2], 2) == round(-32.13, 2))
print
# Perform the simulations
o2 = create_setup(seed=19)
s2 = SimSystem(o2)
s2.start()
# see below about the energy model
# process_trajectory(o2, False)
process_trajectory(o2, True, 19)
