From d599810f2ff569478945cfe3f6136c50c0c6f0e8 Mon Sep 17 00:00:00 2001 From: Jan Rezac Date: Mon, 23 Mar 2026 10:25:32 +0100 Subject: [PATCH] Fixed mozyme initialization --- src/mopactools/api.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/mopactools/api.py b/src/mopactools/api.py index d9050e7..8cea500 100644 --- a/src/mopactools/api.py +++ b/src/mopactools/api.py @@ -421,9 +421,10 @@ def __init__(self, c_state=None): raise TypeError("mismatch between MozymeState and c_mozyme_state") self._as_parameter_ = ctypes.pointer(c_state) self.update() + def attach(self): if self._as_parameter_ is None: - self._as_parameter_ = ctypes.pointer(binding.c_mopac_state()) + self._as_parameter_ = ctypes.pointer(binding.c_mozyme_state()) self._as_parameter_[0].numat = self.numat self._as_parameter_[0].noccupied = len(self.ncf) self._as_parameter_[0].nvirtual = len(self.nce)