hplattice.MCSampler¶
-
class
hplattice.MCSampler.
MCSampler
(lattice_factory, config)[source]¶ MCSampler objects are used to run replica exchange monte carlo simulations of an HP chain. The HP chain is defined in a configuration file, specified by the config parameter. The configuration file also specifies the replica exchange parameters, such as the temperature of each replica.
Parameters: - lattice_factory (
hplattice.LatticeFactory
) – factory object that knows how to create replicas and trajectories. - config (str) – path to configuration file
-
do_mc_sampling
(save_trajectory=False, trajectory_filename='traj.xyz')[source]¶ Run replica exchange monte carlo of the HP chain.
Parameters: - save_trajectory (bool) – Generate xyz coordinate trajectories
when
True
. There will be separate trajectory for each replica. - trajectory_filename (str) – optional, save trajectory to this path. Replica numbers will be prepended to the name specified here.
- save_trajectory (bool) – Generate xyz coordinate trajectories
when
- lattice_factory (