169 lines
4.5 KiB
C++
169 lines
4.5 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 "error.h"
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#include "lmppython.h"
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#include "python_compat.h"
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#include "python_utils.h"
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#include "modify.h"
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#include "update.h"
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#include <cstring>
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#include <Python.h> // IWYU pragma: export
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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 = utils::inumeric(FLERR,arg[3],false,lmp);
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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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PyUtils::GIL lock;
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PyObject *pyMain = PyImport_AddModule("__main__");
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if (!pyMain) {
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PyUtils::Print_Errors();
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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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PyUtils::Print_Errors();
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error->all(FLERR,"Could not find Python function");
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}
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lmpPtr = PyCapsule_New((void *)lmp, nullptr, nullptr);
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// nvalid = next step on which end_of_step or post_force does something
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// add nextvalid() to all computes that store invocation times
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// since we don't know a priori which are invoked by python code
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nvalid = nextvalid();
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modify->addstep_compute_all(nvalid);
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}
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/* ---------------------------------------------------------------------- */
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FixPythonInvoke::~FixPythonInvoke()
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{
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PyUtils::GIL lock;
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Py_CLEAR(lmpPtr);
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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::init()
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{
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// need to reset nvalid if nvalid < ntimestep b/c minimize was performed
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if (nvalid < update->ntimestep) {
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nvalid = nextvalid();
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modify->addstep_compute_all(nvalid);
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}
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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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// python code may invoke computes so wrap with clear/add
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modify->clearstep_compute();
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PyUtils::GIL lock;
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PyObject * result = PyObject_CallFunction((PyObject*)pFunc, (char *)"O", (PyObject*)lmpPtr);
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if (!result) {
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PyUtils::Print_Errors();
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error->all(FLERR,"Fix python/invoke end_of_step() method failed");
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}
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Py_CLEAR(result);
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nvalid = nextvalid();
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modify->addstep_compute(nvalid);
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}
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/* ---------------------------------------------------------------------- */
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void FixPythonInvoke::setup(int vflag)
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{
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if (selected_callback == POST_FORCE) post_force(vflag);
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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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// python code may invoke computes so wrap with clear/add
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modify->clearstep_compute();
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PyUtils::GIL lock;
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char fmt[] = "Oi";
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PyObject * result = PyObject_CallFunction((PyObject*)pFunc, fmt, (PyObject*)lmpPtr, vflag);
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if (!result) {
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PyUtils::Print_Errors();
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error->all(FLERR,"Fix python/invoke post_force() method failed");
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}
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Py_CLEAR(result);
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nvalid = nextvalid();
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modify->addstep_compute(nvalid);
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}
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/* ---------------------------------------------------------------------- */
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bigint FixPythonInvoke::nextvalid()
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{
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return (update->ntimestep/nevery + 1)*nevery;
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}
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