Add PeriodicTorsionGenerator

deepmodeling · Oct 11, 2023 · 3853f61 · 3853f61
1 parent 3b7ffcd
commit 3853f61
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Showing 2 changed files with 396 additions and 60 deletions.
diff --git a/dmff/api/hamiltonian.py b/dmff/api/hamiltonian.py
@@ -42,6 +42,8 @@ def __init__(self, topology: DMFFTopology, update_func: Callable):
         self.meta = {}
         self.topology = topology
         self.meta["cov_map"] = topology.buildCovMat()
+        for key in self.topology._meta:
+            self.meta[key] = self.topology._meta[key]
 
     def add(self, name, func):
         self.dmff_potentials[name] = func