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