131 lines
4.4 KiB
C++
131 lines
4.4 KiB
C++
/* ----------------------------------------------------------------------
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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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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: Taylor Barnes (MolSSI)
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MolSSI Driver Interface (MDI) support for LAMMPS
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------------------------------------------------------------------------- */
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#include "mdi_plugin.h"
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#include "error.h"
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#include "input.h"
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#include "modify.h"
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#include <cstring>
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#include <mdi.h>
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using namespace LAMMPS_NS;
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/* ----------------------------------------------------------------------
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trigger LAMMPS to load an MDI plugin engine
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after loading the plugin library, it executes a LAMMPS command such as "run"
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the command will use other LAMMPS commands, such as fix mdi/aimd
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which act as an MDI driver, issuing MDI commands to the engine
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when MDI_Launch_plugin() exits, the engine is shut down and
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this class is destroyed
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---------------------------------------------------------------------- */
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MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
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{
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if (narg < 1) error->all(FLERR, "Illegal mdi plugin command");
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char *plugin_name = arg[0];
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char *mdi_arg = nullptr;
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char *infile_arg = nullptr;
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char *extra_arg = nullptr;
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lammps_command = nullptr;
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int iarg = 1;
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while (iarg < narg) {
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if (strcmp(arg[iarg], "mdi") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command");
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mdi_arg = arg[iarg + 1];
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iarg += 2;
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} else if (strcmp(arg[iarg], "infile") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command");
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infile_arg = arg[iarg + 1];
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iarg += 2;
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} else if (strcmp(arg[iarg], "extra") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command");
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extra_arg = arg[iarg + 1];
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iarg += 2;
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} else if (strcmp(arg[iarg], "command") == 0) {
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if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command");
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lammps_command = utils::strdup(arg[iarg + 1]);
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iarg += 2;
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} else
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error->all(FLERR, "Illegal mdi plugin command");
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}
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// error checks
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if (!mdi_arg || !lammps_command)
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error->all(FLERR, "MDI plugin must specify mdi and command keywords");
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// build full plugin_args string for args to plugin library
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int n = strlen(mdi_arg) + 16;
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if (infile_arg) n += strlen(infile_arg);
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if (extra_arg) n += strlen(extra_arg);
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auto plugin_args = new char[n];
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plugin_args[0] = 0;
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strcat(plugin_args, "-mdi \"");
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strcat(plugin_args, mdi_arg);
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strcat(plugin_args, "\"");
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if (infile_arg) {
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strcat(plugin_args, " -in ");
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strcat(plugin_args, infile_arg);
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}
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if (extra_arg) {
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strcat(plugin_args, " ");
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strcat(plugin_args, extra_arg);
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}
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// launch the MDI plugin library
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// path for lib was specified in -mdi command-line arg when LAMMPS started
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// this calls back to plugin_wrapper(), which issues MDI EXIT at end & returns
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// plugin_wrapper() must be a static method
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MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this);
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delete[] plugin_args;
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}
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/* ----------------------------------------------------------------------
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wrapper on entire interaction of LAMMPS as a driver with the plugin engine
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invoked as a callback by MDI once plugin library engine is launched
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this is a static method in mdi_plugin.h
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---------------------------------------------------------------------- */
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int MDIPlugin::plugin_wrapper(void * /*pmpicomm*/, MDI_Comm mdicomm, void *vptr)
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{
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auto ptr = (MDIPlugin *) vptr;
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LAMMPS *lammps = ptr->lmp;
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char *lammps_command = ptr->lammps_command;
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// invoke the specified LAMMPS command
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// that operation will issue MDI commands to the plugin engine
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lammps->input->one(lammps_command);
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delete[] lammps_command;
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// send MDI exit to plugin, which unloads the plugin
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MDI_Send_command("EXIT", mdicomm);
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return 0;
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}
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