Source code for clease.montecarlo.constraints.collective_variable_constraint

from .mc_constraint import MCConstraint

[docs]class CollectiveVariableConstraint(MCConstraint): """ Constraint that ensures that the collective variable defined by the getter stays within certain bounds Parameters: xmin: float Minimum value for the collective variable xmax: float Maximum value for the collective variable getter: MCObserver MCObsrever that support peak keyword that returns the collective variable after the proposed move """ def __init__(self, xmin=0.0, xmax=1.0, getter=None): self.xmin = xmin self.xmax = xmax self.getter = getter def __call__(self, system_change): x = self.getter(system_change, peak=True) return self.xmin <= x < self.xmax