Fix GIL for OpenMM::Context::setVelocitiesToTemperature (#3424)

446aaeb4 · Raimondas Galvelis · GitHub · 7d0ec0bc · 446aaeb4
Unverified Commit 446aaeb4 authored Jan 25, 2022 by Raimondas Galvelis Committed by GitHub Jan 25, 2022
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wrappers/python/src/swig_doxygen/swig_lib/python/exceptions.i ...pers/python/src/swig_doxygen/swig_lib/python/exceptions.i +14 -0

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--- a/wrappers/python/src/swig_doxygen/swig_lib/python/exceptions.i
+++ b/wrappers/python/src/swig_doxygen/swig_lib/python/exceptions.i
@@ -51,3 +51,17 @@
    }
    PyEval_RestoreThread(_savePythonThreadState);
 }
+
+%exception OpenMM::Context::setVelocitiesToTemperature {
+    PyThreadState* _savePythonThreadState = PyEval_SaveThread();
+    try {
+        $action
+    } catch (std::exception &e) {
+        PyEval_RestoreThread(_savePythonThreadState);
+        PyObject* mm = PyImport_AddModule("openmm");
+        PyObject* openmm_exception = PyObject_GetAttrString(mm, "OpenMMException");
+        PyErr_SetString(openmm_exception, const_cast<char*>(e.what()));
+        return NULL;
+    }
+    PyEval_RestoreThread(_savePythonThreadState);
+}