Add support for protocol work to VVVRIntegrator
Why:
* This helps with the unit test.
This change addresses the need by:
* Adds measure_protocol_work keyword to VVVRIntegrator.
@@ -1128,7 +1128,8 @@ class VVVRIntegrator(LangevinSplittingIntegrator):
timestep=1.0 * simtk.unit.femtoseconds,
constraint_tolerance=1e-8,
measure_shadow_work=False,
- measure_heat=True
+ measure_heat=True,
+ measure_protocol_work=False,
):
"""Create a velocity verlet with velocity randomization (VVVR) integrator.
-----
@@ -1157,7 +1158,8 @@ class VVVRIntegrator(LangevinSplittingIntegrator):
timestep=timestep,
constraint_tolerance=constraint_tolerance,
measure_shadow_work=measure_shadow_work,
- measure_heat=measure_heat
+ measure_heat=measure_heat,
+ measure_protocol_work=measure_protocol_work
)
class BAOABIntegrator(LangevinSplittingIntegrator):
