Fix typo in shadow-work measurement scheme
This doesn't affect the way we've been accumulating shadow work in practice (DeltaE - heat), but affects the result when `measure_shadow_work=True`.
@@ -1015,6 +1015,7 @@ class LangevinSplittingIntegrator(ThermostatedIntegrator):
self.addConstrainVelocities()
if measure_shadow_work:
+ self.addComputeGlobal("new_pe", "energy")
self.addComputeSum("new_ke", kinetic_energy)
self.addComputeGlobal("shadow_work", "shadow_work + (new_ke + new_pe) - (old_ke + old_pe)")
