From 6e55ae68f7ab3af519d0dc505a87ad760b35f981 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 27 Feb 2024 13:12:15 +0100 Subject: [PATCH] added descriptions to enums --- simulationworkflowschema/molecular_dynamics.py | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/simulationworkflowschema/molecular_dynamics.py b/simulationworkflowschema/molecular_dynamics.py index c8775d9..781a794 100644 --- a/simulationworkflowschema/molecular_dynamics.py +++ b/simulationworkflowschema/molecular_dynamics.py @@ -454,7 +454,18 @@ class FreeEnergyCalculationParameters(ArchiveSection): type=MEnum("alchemical", "umbrella_sampling"), shape=[], description=""" - Specifies the type of workflow. + Specifies the type of workflow. Allowed values are: + + | kind | Description | + + | ---------------------- | ----------------------------------------- | + + | `"alchemical"` | A non-physical transformation between 2 well-defined systems, + typically achieved by smoothly interpolating between Hamiltonians or force fields. | + + | `"umbrella_sampling"` | A sampling of the path between 2 well-defined (sub)states of a system, + typically achieved by applying a biasing force to the force field along a + specified reaction coordinate. """, )