Rename fix python to fix python/invoke

src/PYTHON/fix_python_invoke.cpp

@@ -0,0 +1,112 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Richard Berger (Temple U)
+------------------------------------------------------------------------- */
+
+#include <Python.h>
+#include <stdio.h>
+#include <string.h>
+#include "fix_python_invoke.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+#include "python.h"
+#include "python_compat.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (narg != 6) error->all(FLERR,"Illegal fix python/invoke command");
+
+  nevery = force->inumeric(FLERR,arg[3]);
+  if (nevery <= 0) error->all(FLERR,"Illegal fix python/invoke command");
+
+  // ensure Python interpreter is initialized
+  python->init();
+
+  if (strcmp(arg[4],"post_force") == 0) {
+    selected_callback = POST_FORCE;
+  } else if (strcmp(arg[4],"end_of_step") == 0) {
+    selected_callback = END_OF_STEP;
+  } else {
+    error->all(FLERR,"Unsupported callback name for fix python/invoke");
+  }
+
+  // get Python function
+  PyGILState_STATE gstate = PyGILState_Ensure();
+
+  PyObject * pyMain = PyImport_AddModule("__main__");
+
+  if (!pyMain) {
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not initialize embedded Python");
+  }
+
+  char * fname = arg[5];
+  pFunc = PyObject_GetAttrString(pyMain, fname);
+
+  if (!pFunc) {
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find Python function");
+  }
+
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixPythonInvoke::setmask()
+{
+  return selected_callback;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonInvoke::end_of_step()
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+
+  PyObject * ptr = PY_VOID_POINTER(lmp);
+  PyObject * arglist = Py_BuildValue("(O)", ptr);
+
+  PyObject * result = PyEval_CallObject((PyObject*)pFunc, arglist);
+  Py_DECREF(arglist);
+
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonInvoke::post_force(int vflag)
+{
+  if (update->ntimestep % nevery != 0) return;
+
+  PyGILState_STATE gstate = PyGILState_Ensure();
+
+  PyObject * ptr = PY_VOID_POINTER(lmp);
+  PyObject * arglist = Py_BuildValue("(Oi)", ptr, vflag);
+
+  PyObject * result = PyEval_CallObject((PyObject*)pFunc, arglist);
+  Py_DECREF(arglist);
+
+  PyGILState_Release(gstate);
+}