def get_multi_temperature_data(kt0=1.0, kt1=5.0, length0=10000, length1=10000, n0=10, n1=10):
"""
Continuous MCMC process in an asymmetric double well potential at multiple temperatures.
Parameters
----------
kt0: double, optional, default=1.0
Temperature in kT for the first thermodynamic state.
kt1: double, optional, default=5.0
Temperature in kT for the second thermodynamic state.
length0: int, optional, default=10000
Trajectory length in steps for the first thermodynamic state.
length1: int, optional, default=10000
Trajectory length in steps for the second thermodynamic state.
n0: int, optional, default=10
Number of trajectories in the first thermodynamic state.
n1: int, optional, default=10
Number of trajectories in the second thermodynamic state.
Returns
-------
dict - keys shown below in brackets
Trajectory (trajs), energy (energy_trajs), and temperature (temp_trajs) data from the MCMC
runs as well as the discretised version (dtrajs + centers). Energies and temperatures are
given in kT, lengths in arbitrary units.
"""
dws = _DWS()
mt_data = dws.mt_sample(
kt0=kt0, kt1=kt1, length0=length0, length1=length1, n0=n0, n1=n1)
mt_data.update(centers=dws.centers)
return mt_data
def get_umbrella_sampling_data(ntherm=11, us_fc=20.0, us_length=500, md_length=1000, nmd=20):
"""
Continuous MCMC process in an asymmetric double well potential using umbrella sampling.
Parameters
----------
ntherm: int, optional, default=11
Number of umbrella states.
us_fc: double, optional, default=20.0
Force constant in kT/length^2 for each umbrella.
us_length: int, optional, default=500
Length in steps of each umbrella trajectory.
md_length: int, optional, default=1000
Length in steps of each unbiased trajectory.
nmd: int, optional, default=20
Number of unbiased trajectories.
Returns
-------
dict - keys shown below in brackets
Trajectory data from umbrella sampling (us_trajs) and unbiased (md_trajs) MCMC runs and
their discretised counterparts (us_dtrajs + md_dtrajs + centers). The umbrella sampling
parameters (us_centers + us_force_constants) are in the same order as the umbrella sampling
trajectories. Energies are given in kT, lengths in arbitrary units.
"""
dws = _DWS()
us_data = dws.us_sample(
ntherm=ntherm, us_fc=us_fc, us_length=us_length, md_length=md_length, nmd=nmd)
us_data.update(centers=dws.centers)
return us_data