Add MBAREstimator class for performing mbar analysis

chiron/analysis.py

@@ -0,0 +1,18 @@
+import numpy as np
+
+
+class MBAREstimator:
+    def __init__(self, N_u: int) -> None:
+        self.mbar_f_k = np.zeros(len(N_u))
+
+    def initialize(self, u_kn: np.ndarray, N_k: np.ndarray):
+        """
+        Perform mbar analysis
+        """
+        from pymbar import MBAR
+        from loguru import logger as log
+
+        log.debug(f"{N_k=}")
+        mbar = MBAR(u_kn=u_kn, N_k=N_k)
+        log.debug(mbar.f_k)
+        self.mbar_f_k = mbar.f_k