diff --git a/src/PYTHON/fix_python.cpp b/src/PYTHON/fix_python.cpp index e1c0dd1fb..a7b1edfda 100644 --- a/src/PYTHON/fix_python.cpp +++ b/src/PYTHON/fix_python.cpp @@ -1,109 +1,110 @@ /* ---------------------------------------------------------------------- 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: Axel Kohlmeyer and Richard Berger (Temple U) ------------------------------------------------------------------------- */ +#include #include #include #include "fix_python.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; /* ---------------------------------------------------------------------- */ FixPython::FixPython(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (narg != 6) error->all(FLERR,"Illegal fix python command"); nevery = force->inumeric(FLERR,arg[3]); if (nevery <= 0) error->all(FLERR,"Illegal fix python 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; } // 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 FixPython::setmask() { return selected_callback; } /* ---------------------------------------------------------------------- */ void FixPython::end_of_step() { PyGILState_STATE gstate = PyGILState_Ensure(); PyObject * ptr = PY_VOID_POINTER(lmp); PyObject * arglist = Py_BuildValue("(O)", ptr); PyObject * result = PyEval_CallObject(pFunc, arglist); Py_DECREF(arglist); PyGILState_Release(gstate); } /* ---------------------------------------------------------------------- */ void FixPython::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(pFunc, arglist); Py_DECREF(arglist); PyGILState_Release(gstate); }