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A static restraint.
"""
# Check num_window_list
if len(num_window_list) != 3:
raise ValueError(
"The num_window_list needs to contain three integers corresponding to the number of windows in the "
"attach, pull, and release phase, respectively "
)
rest = DAT_restraint()
rest.continuous_apr = continuous_apr
rest.amber_index = amber_index
if isinstance(ref_structure, pmd.amber._amberparm.AmberParm):
reference_trajectory = pt.load_parmed(ref_structure, traj=True)
rest.topology = ref_structure
elif isinstance(ref_structure, str):
reference_trajectory = pt.iterload(ref_structure, traj=True)
rest.topology = pmd.load_file(ref_structure, structure=True)
else:
raise TypeError(
"static_DAT_restraint does not support the type associated with ref_structure:"
+ type(ref_structure)
)
rest.mask1 = restraint_mask_list[0]
rest.mask2 = restraint_mask_list[1]
if len(restraint_mask_list) >= 3:
rest.mask3 = restraint_mask_list[2]
if len(restraint_mask_list) == 4: