def test_repex_save_and_load():
nc_filename = tempfile.mkdtemp() + "/out.nc"
T_min = 1.0 * unit.kelvin
T_i = [T_min, T_min * 10., T_min * 100.]
n_replicas = len(T_i)
ho = testsystems.HarmonicOscillator()
system = ho.system
positions = ho.positions
states = [
ThermodynamicState(system=system, temperature=T_i[i])
for i in range(n_replicas)
]
coordinates = [positions] * n_replicas
parameters = {"number_of_iterations": 5}
rex = replica_exchange.ReplicaExchange.create(states,
coordinates,
nc_filename,
parameters=parameters)
rex.run()
rex.extend(5)
rex = resume(nc_filename)
rex.run()
eq(rex.__class__.__name__, "ReplicaExchange")
def test_hrex_save_and_load():
nc_filename = tempfile.mkdtemp() + "/out.nc"
temperature = 1 * unit.kelvin
powers = [2., 2., 4.]
n_replicas = len(powers)
oscillators = [
testsystems.PowerOscillator(b=powers[i]) for i in range(n_replicas)
]
systems = [ho.system for ho in oscillators]
positions = [ho.positions for ho in oscillators]
state = ThermodynamicState(system=systems[0], temperature=temperature)
mpicomm = dummympi.DummyMPIComm()
parameters = {"number_of_iterations": 200}
replica_exchange = hamiltonian_exchange.HamiltonianExchange.create(
state,
systems,
positions,
nc_filename,
mpicomm=mpicomm,
parameters=parameters)
replica_exchange.run()
replica_exchange.extend(100)
replica_exchange = resume(nc_filename)
eq(replica_exchange.iteration, 200)
replica_exchange.run()
def test_hrex_save_and_load():
nc_filename = tempfile.mkdtemp() + "/out.nc"
temperature = 1 * unit.kelvin
powers = [2., 2., 4.]
n_replicas = len(powers)
oscillators = [
testsystems.PowerOscillator(b=powers[i]) for i in range(n_replicas)
]
systems = [ho.system for ho in oscillators]
positions = [ho.positions for ho in oscillators]
state = ThermodynamicState(system=systems[0], temperature=temperature)
parameters = {"number_of_iterations": 5}
rex = hamiltonian_exchange.HamiltonianExchange.create(
state, systems, positions, nc_filename, parameters=parameters)
rex.run()
rex.extend(5)
rex = resume(nc_filename)
rex.run()
eq(rex.__class__.__name__, "HamiltonianExchange")
def test_hrex_save_and_load(mpicomm):
nc_filename = tempfile.mkdtemp() + "/out.nc"
temperature = 1 * unit.kelvin
K0 = 100.0 # Units are automatically added by the testsystem
K = [K0, K0 * 10., K0 * 1.]
powers = [2., 2., 4.]
n_replicas = len(K)
oscillators = [
testsystems.PowerOscillator(b=powers[i]) for i in range(n_replicas)
]
systems = [ho.system for ho in oscillators]
positions = [ho.positions for ho in oscillators]
state = ThermodynamicState(system=systems[0], temperature=temperature)
parameters = {"number_of_iterations": 200}
replica_exchange = hamiltonian_exchange.HamiltonianExchange.create(
state,
systems,
positions,
nc_filename,
mpicomm=mpicomm,
parameters=parameters)
replica_exchange.run()
replica_exchange.extend(100)
replica_exchange = resume(nc_filename, mpicomm=mpicomm)
eq(replica_exchange.iteration, 200)
replica_exchange.run()
def test_check_positions():
nc_filename = tempfile.mkdtemp() + "/out.nc"
T_min = 1.0 * unit.kelvin
T_i = [T_min, T_min * 10., T_min * 100.]
n_replicas = len(T_i)
ho = testsystems.HarmonicOscillator()
system = ho.system
positions = ho.positions
states = [
ThermodynamicState(system=system, temperature=T_i[i])
for i in range(n_replicas)
]
coordinates = [positions] * n_replicas
mpicomm = dummympi.DummyMPIComm()
parameters = {"number_of_iterations": 10}
replica_exchange = ReplicaExchange.create(states,
coordinates,
nc_filename,
mpicomm=mpicomm,
parameters=parameters)
replica_exchange.run()
db = replica_exchange.database
db.check_energies()
def test_harmonic_oscillators_save_and_load():
nc_filename = tempfile.mkdtemp() + "/out.nc"
T_min = 1.0 * unit.kelvin
T_i = [T_min, T_min * 10., T_min * 100.]
n_replicas = len(T_i)
ho = testsystems.HarmonicOscillator()
system = ho.system
positions = ho.positions
states = [
ThermodynamicState(system=system, temperature=T_i[i])
for i in range(n_replicas)
]
coordinates = [positions] * n_replicas
mpicomm = dummympi.DummyMPIComm()
parameters = {"number_of_iterations": 200}
replica_exchange = ReplicaExchange.create(states,
coordinates,
nc_filename,
mpicomm=mpicomm,
parameters=parameters)
replica_exchange.run()
replica_exchange.extend(100)
replica_exchange = resume(nc_filename, mpicomm=mpicomm)
eq(replica_exchange.iteration, 200)
replica_exchange.run()
def test_power_oscillators():
nc_filename = tempfile.mkdtemp() + "/out.nc"
temperature = 1 * unit.kelvin
powers = [2., 2., 4.]
n_replicas = len(powers)
oscillators = [testsystems.PowerOscillator(b=powers[i]) for i in range(n_replicas)]
systems = [ho.system for ho in oscillators]
positions = [ho.positions for ho in oscillators]
state = ThermodynamicState(system=systems[0], temperature=temperature)
mpicomm = dummympi.DummyMPIComm()
parameters = {"number_of_iterations":2000}
replica_exchange = hamiltonian_exchange.HamiltonianExchange.create(state, systems, positions, nc_filename, mpicomm=mpicomm, parameters=parameters)
replica_exchange.run()
u_permuted = replica_exchange.database.ncfile.variables["energies"][:]
s = replica_exchange.database.ncfile.variables["states"][:]
u = permute_energies(u_permuted, s)
beta = (state.temperature * kB) ** -1.
u0 = np.array([[testsystems.PowerOscillator.reduced_potential(beta, ho2.K, ho2.b, ho.K, ho.b) for ho in oscillators] for ho2 in oscillators])
l = np.log(u.mean(0))
l0 = np.log(u0)
eq(l0, l, decimal=1)
def test_properties_all_testsystems():
testsystem_classes = testsystems.TestSystem.__subclasses__()
logging.info("Testing analytical property computation:")
for testsystem_class in testsystem_classes:
class_name = testsystem_class.__name__
logging.info(class_name)
print class_name # DEBUG
testsystem = testsystem_class()
property_list = testsystem.analytical_properties
state = ThermodynamicState(temperature=300.0*u.kelvin, pressure=1.0*u.atmosphere, system=testsystem.system)
if len(property_list) > 0:
for property_name in property_list:
method = getattr(testsystem, 'get_' + property_name)
logging.info("%32s . %32s : %32s" % (class_name, property_name, str(method(state))))
def test_repex_multiple_save_and_load():
nc_filename = tempfile.mkdtemp() + "/out.nc"
T_min = 1.0 * unit.kelvin
T_i = [T_min, T_min * 2.0, T_min * 2.0]
n_replicas = len(T_i)
ho = testsystems.HarmonicOscillator()
system = ho.system
positions = ho.positions
states = [
ThermodynamicState(system=system, temperature=T_i[i])
for i in range(n_replicas)
]
coordinates = [positions] * n_replicas
parameters = {"number_of_iterations": steps}
rex = replica_exchange.ReplicaExchange.create(states,
coordinates,
nc_filename,
parameters=parameters)
rex.run()
for repeat in range(repeats):
replica_states0 = rex.replica_states
Nij_proposed0 = rex.Nij_proposed
Nij_accepted0 = rex.Nij_accepted
sampler_states0 = rex.sampler_states
rex.extend(steps)
rex = resume(nc_filename)
replica_states1 = rex.replica_states
Nij_proposed1 = rex.Nij_proposed
Nij_accepted1 = rex.Nij_accepted
sampler_states1 = rex.sampler_states
eq(replica_states0, replica_states1)
eq(Nij_proposed0, Nij_proposed1)
eq(Nij_accepted0, Nij_accepted1)
rex.run()
def test_hrex_multiple_save_and_load():
nc_filename = tempfile.mkdtemp() + "/out.nc"
temperature = 1 * unit.kelvin
powers = [2., 2., 2.]
n_replicas = len(powers)
oscillators = [
testsystems.PowerOscillator(b=powers[i]) for i in range(n_replicas)
]
systems = [ho.system for ho in oscillators]
positions = [ho.positions for ho in oscillators]
state = ThermodynamicState(system=systems[0], temperature=temperature)
parameters = {"number_of_iterations": steps}
rex = hamiltonian_exchange.HamiltonianExchange.create(
state, systems, positions, nc_filename, parameters=parameters)
rex.run()
for repeat in range(repeats):
replica_states0 = rex.replica_states
Nij_proposed0 = rex.Nij_proposed
Nij_accepted0 = rex.Nij_accepted
sampler_states0 = rex.sampler_states
rex.extend(steps)
rex = resume(nc_filename)
replica_states1 = rex.replica_states
Nij_proposed1 = rex.Nij_proposed
Nij_accepted1 = rex.Nij_accepted
sampler_states1 = rex.sampler_states
eq(replica_states0, replica_states1)
eq(Nij_proposed0, Nij_proposed1)
eq(Nij_accepted0, Nij_accepted1)
rex.run()
def test_harmonic_oscillators():
nc_filename = tempfile.mkdtemp() + "/out.nc"
T_min = 1.0 * unit.kelvin
T_i = [T_min, T_min * 10., T_min * 100.]
n_replicas = len(T_i)
ho = testsystems.HarmonicOscillator()
system = ho.system
positions = ho.positions
states = [
ThermodynamicState(system=system, temperature=T_i[i])
for i in range(n_replicas)
]
coordinates = [positions] * n_replicas
mpicomm = dummympi.DummyMPIComm()
parameters = {"number_of_iterations": 1000}
replica_exchange = ReplicaExchange.create(states,
coordinates,
nc_filename,
mpicomm=mpicomm,
parameters=parameters)
replica_exchange.run()
u_permuted = replica_exchange.database.ncfile.variables["energies"][:]
s = replica_exchange.database.ncfile.variables["states"][:]
u = permute_energies(u_permuted, s)
u0 = np.array([[ho.reduced_potential_expectation(s0, s1) for s1 in states]
for s0 in states])
l0 = np.log(
u0
) # Compare on log scale because uncertainties are proportional to values
l1 = np.log(u.mean(0))
eq(l0, l1, decimal=1)
def test_get_traj():
nc_filename = tempfile.mkdtemp() + "/out.nc"
T_min = 300.0 * unit.kelvin
T_i = [T_min, T_min * 1.01, T_min * 1.1]
n_replicas = len(T_i)
ho = testsystems.AlanineDipeptideExplicit()
system = ho.system
positions = ho.positions
states = [
ThermodynamicState(system=system, temperature=T_i[i])
for i in range(n_replicas)
]
coordinates = [positions] * n_replicas
mpicomm = dummympi.DummyMPIComm()
parameters = {"number_of_iterations": 3}
replica_exchange = ReplicaExchange.create(states,
coordinates,
nc_filename,
mpicomm=mpicomm,
parameters=parameters)
replica_exchange.run()
db = replica_exchange.database
prmtop_filename = testsystems.get_data_filename(
"data/alanine-dipeptide-explicit/alanine-dipeptide.prmtop")
crd_filename = testsystems.get_data_filename(
"data/alanine-dipeptide-explicit/alanine-dipeptide.crd")
trj0 = md.load_restrt(crd_filename, top=prmtop_filename)
db.set_traj(trj0)
trj1 = db.get_traj(state_index=0)
trj2 = db.get_traj(replica_index=0)
temperature = 300 * u.kelvin
friction = 0.3 / u.picosecond
timestep = 2.0 * u.femtosecond
forcefield = app.ForceField("amber10.xml", "tip3p.xml")
pdb = app.PDBFile(pdb_filename)
model = app.modeller.Modeller(pdb.topology, pdb.positions)
model.addSolvent(forcefield, padding=0.01 * u.nanometer)
system = forcefield.createSystem(model.topology,
nonbondedMethod=app.PME,
nonbondedCutoff=1.0 * u.nanometers,
constraints=app.HAngles)
states = [
ThermodynamicState(system=system, temperature=T_i[i])
for i in range(n_replicas)
]
coordinates = [model.getPositions()] * n_replicas
#database = repex.netcdf_io.NetCDFDatabase(nc_filename, states, coordinates)
#replica_exchange = ReplicaExchange(states, coordinates, nc_filename)
#replica_exchange = ReplicaExchange.create_repex(states, coordinates, nc_filename, **{})
replica_exchange = ReplicaExchange.resume_repex(nc_filename, **{})
replica_exchange.number_of_iterations = 20
replica_exchange.run()
def subtest_mcmc_expectation(testsystem, move_set):
if debug:
print testsystem.__class__.__name__
print str(move_set)
# Test settings.
temperature = 298.0 * units.kelvin
pressure = 1.0 * units.atmospheres
nequil = 10 # number of equilibration iterations
niterations = 20 # number of production iterations
# Retrieve system and positions.
[system, positions] = [testsystem.system, testsystem.positions]
platform_name = 'Reference'
from simtk.openmm import Platform
platform = Platform.getPlatformByName(platform_name)
# Compute properties.
kB = units.BOLTZMANN_CONSTANT_kB * units.AVOGADRO_CONSTANT_NA
kT = kB * temperature
ndof = 3 * system.getNumParticles() - system.getNumConstraints()
# Create thermodynamic state
from repex.thermodynamics import ThermodynamicState
thermodynamic_state = ThermodynamicState(system=testsystem.system,
temperature=temperature,
pressure=pressure)
# Create MCMC sampler.
from repex.mcmc import MCMCSampler
sampler = MCMCSampler(thermodynamic_state,
move_set=move_set,
platform=platform)
# Create sampler state.
from repex.mcmc import SamplerState
sampler_state = SamplerState(system=testsystem.system,
positions=testsystem.positions,
platform=platform)
# Equilibrate
for iteration in range(nequil):
#print "equilibration iteration %d / %d" % (iteration, nequil)
# Update sampler state.
sampler_state = sampler.run(sampler_state, 1)
# Accumulate statistics.
x_n = np.zeros(
[niterations], np.float64
) # x_n[i] is the x position of atom 1 after iteration i, in angstroms
potential_n = np.zeros(
[niterations], np.float64
) # potential_n[i] is the potential energy after iteration i, in kT
kinetic_n = np.zeros(
[niterations], np.float64
) # kinetic_n[i] is the kinetic energy after iteration i, in kT
temperature_n = np.zeros(
[niterations], np.float64
) # temperature_n[i] is the instantaneous kinetic temperature from iteration i, in K
volume_n = np.zeros(
[niterations],
np.float64) # volume_n[i] is the volume from iteration i, in K
for iteration in range(niterations):
if debug: print "iteration %d / %d" % (iteration, niterations)
# Update sampler state.
sampler_state = sampler.run(sampler_state, 1)
# Get statistics.
potential_energy = sampler_state.potential_energy
kinetic_energy = sampler_state.kinetic_energy
total_energy = sampler_state.total_energy
instantaneous_temperature = kinetic_energy * 2.0 / ndof / (
units.BOLTZMANN_CONSTANT_kB * units.AVOGADRO_CONSTANT_NA)
volume = sampler_state.volume
#print "potential %8.1f kT | kinetic %8.1f kT | total %8.1f kT | volume %8.3f nm^3 | instantaneous temperature: %8.1f K" % (potential_energy/kT, kinetic_energy/kT, total_energy/kT, volume/(units.nanometers**3), instantaneous_temperature/units.kelvin)
# Accumulate statistics.
x_n[iteration] = sampler_state.positions[0, 0] / units.angstroms
potential_n[iteration] = potential_energy / kT
kinetic_n[iteration] = kinetic_energy / kT
temperature_n[iteration] = instantaneous_temperature / units.kelvin
volume_n[iteration] = volume / (units.nanometers**3)
# Compute expected statistics.
if ('get_potential_expectation' in dir(testsystem)):
# Skip this check if the std dev is zero.
skip_test = False
if (potential_n.std() == 0.0):
skip_test = True
if debug: print "Skipping potential test since variance is zero."
if not skip_test:
potential_expectation = testsystem.get_potential_expectation(
thermodynamic_state) / kT
potential_mean = potential_n.mean()
g = timeseries.statisticalInefficiency(potential_n, fast=True)
dpotential_mean = potential_n.std() / np.sqrt(niterations / g)
potential_error = potential_mean - potential_expectation
nsigma = abs(potential_error) / dpotential_mean
test_passed = True
if (nsigma > NSIGMA_CUTOFF):
test_passed = False
if debug or (test_passed is False):
print "Potential energy expectation"
print "observed %10.5f +- %10.5f kT | expected %10.5f | error %10.5f +- %10.5f (%.1f sigma)" % (
potential_mean, dpotential_mean, potential_expectation,
potential_error, dpotential_mean, nsigma)
if test_passed:
print "TEST PASSED"
else:
print "TEST FAILED"
print "----------------------------------------------------------------------------"
if ('get_volume_expectation' in dir(testsystem)):
# Skip this check if the std dev is zero.
skip_test = False
if (volume_n.std() == 0.0):
skip_test = True
if debug: print "Skipping volume test."
if not skip_test:
volume_expectation = testsystem.get_volume_expectation(
thermodynamic_state) / (units.nanometers**3)
volume_mean = volume_n.mean()
g = timeseries.statisticalInefficiency(volume_n, fast=True)
dvolume_mean = volume_n.std() / np.sqrt(niterations / g)
volume_error = volume_mean - volume_expectation
nsigma = abs(volume_error) / dvolume_mean
test_passed = True
if (nsigma > NSIGMA_CUTOFF):
test_passed = False
if debug or (test_passed is False):
print "Volume expectation"
print "observed %10.5f +- %10.5f kT | expected %10.5f | error %10.5f +- %10.5f (%.1f sigma)" % (
volume_mean, dvolume_mean, volume_expectation,
volume_error, dvolume_mean, nsigma)
if test_passed:
print "TEST PASSED"
else:
print "TEST FAILED"
print "----------------------------------------------------------------------------"
T_i = [ T_min + (T_max - T_min) * (np.exp(float(i) / float(n_replicas-1)) - 1.0) / (np.e - 1.0) for i in range(n_replicas) ]
pdb_filename = "./1vii.pdb"
temperature = 300 * u.kelvin
friction = 0.3 / u.picosecond
timestep = 2.0 * u.femtosecond
forcefield = app.ForceField("amber10.xml", "tip3p.xml")
pdb = app.PDBFile(pdb_filename)
model = app.modeller.Modeller(pdb.topology, pdb.positions)
model.addSolvent(forcefield, padding=0.01 * u.nanometer)
system = forcefield.createSystem(model.topology, nonbondedMethod=app.PME, nonbondedCutoff=1.0 * u.nanometers, constraints=app.HAngles)
states = [ ThermodynamicState(system=system, temperature=T_i[i]) for i in range(n_replicas) ]
coordinates = [model.getPositions()] * n_replicas
#database = repex.netcdf_io.NetCDFDatabase(nc_filename, states, coordinates)
#replica_exchange = ReplicaExchange(states, coordinates, nc_filename)
#replica_exchange = ReplicaExchange.create_repex(states, coordinates, nc_filename, mpicomm=MPI.COMM_WORLD, **{})
replica_exchange = ReplicaExchange.resume_repex(nc_filename, mpicomm=MPI.COMM_WORLD, **{})
replica_exchange.number_of_iterations = 30
replica_exchange.run()
#context = openmm.Context(system, integrator, platform, options)
#context.setPositions(positions)
#context.applyConstraints(tolerance)
#print context.getPlatform().getName()
# Create MCMC move set.
from repex.mcmc import HMCMove, GHMCMove, LangevinDynamicsMove, MonteCarloBarostatMove
#move_set = [ GHMCMove(nsteps=10), HMCMove(nsteps=10) ]
move_set = [GHMCMove(), MonteCarloBarostatMove()]
#move_set = [ GHMCMove() ]
#move_set = [ LangevinDynamicsMove() ]
# Create thermodynamic state
from repex.thermodynamics import ThermodynamicState
thermodynamic_state = ThermodynamicState(system=testsystem.system,
temperature=temperature,
pressure=pressure)
# Create MCMC sampler.
from repex.mcmc import MCMCSampler
sampler = MCMCSampler(thermodynamic_state,
move_set=move_set,
platform=platform)
# Create sampler state.
from repex.mcmc import MCMCSamplerState
sampler_state = MCMCSamplerState(system=testsystem.system,
positions=testsystem.positions)
# Equilibrate
for iteration in range(nequil):
