move MDI C style library calls to separate files

src/USER-MDI/fix_mdi_engine.cpp

@@ -17,6 +17,7 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_mdi_engine.h"
+#include "library_mdi.h"
 
 #include "atom.h"
 #include "comm.h"

src/USER-MDI/library_mdi.cpp

@@ -0,0 +1,109 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://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.
+------------------------------------------------------------------------- */
+
+// ----------------------------------------------------------------------
+// MolSSI Driver Interface functions
+// ----------------------------------------------------------------------
+
+#include "library_mdi.h"
+
+// needed to enable MPI support
+#define LAMMPS_LIB_MPI 1
+#include "library.h"
+
+#include "fix_mdi_engine.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/** Initialize an instance of LAMMPS as an MDI plugin
+ *
+\verbatim embed:rst
+
+This function is called by the MolSSI Driver Interface library (MDI)
+when LAMMPS is run as a plugin, and should not otherwise be used.
+
+The function initializes MDI, then creates and initializes an instance
+of LAMMPS.  The command-line arguments ``argc`` and ``argv`` used to
+initialize LAMMPS are recieved from MDI.  The LAMMPS instance runs an
+input file, which must include the ``mdi/engine`` command; when LAMMPS
+executes this command, it will begin listening for commands from the
+driver.  The name of the input file is obtained from the ``-in``
+command-line argument, which must be provided by the MDI driver.
+
+\endverbatim
+ * \param  command    string buffer corresponding to the command to be executed
+ * \param  comm       MDI communicator that can be used to communicated with the driver.
+ * \param  class_obj  pointer to an instance of an mdi/engine fix cast to ``void *``.
+ * \return 0 on no error. */
+
+int MDI_Plugin_init_lammps()
+{
+  // initialize MDI
+  int mdi_argc;
+  char **mdi_argv;
+  if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1);
+  if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
+  if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
+
+  // get the MPI intra-communicator for this code
+  MPI_Comm mpi_world_comm = MPI_COMM_WORLD;
+  if (MDI_MPI_get_world_comm(&mpi_world_comm)) MPI_Abort(MPI_COMM_WORLD, 1);
+
+  // find the -in argument
+  int iarg = 0;
+  char *filename;
+  bool found_filename = false;
+  while (iarg < mdi_argc && !found_filename) {
+
+    if ((strcmp(mdi_argv[iarg], "-in") == 0) || (strcmp(mdi_argv[iarg], "-i") == 0)) {
+
+      if (iarg + 2 > mdi_argc) MPI_Abort(MPI_COMM_WORLD, 1);
+      filename = mdi_argv[iarg + 1];
+      found_filename = true;
+
+      // remove -in argument from the command list
+      mdi_argc -= 2;
+      for (int jarg = iarg; jarg < mdi_argc; jarg++) mdi_argv[jarg] = mdi_argv[jarg + 2];
+    }
+    iarg++;
+  }
+  if (!found_filename) MPI_Abort(MPI_COMM_WORLD, 1);
+
+  // create and run a LAMMPS instance
+  auto lmp = lammps_open(mdi_argc, mdi_argv, mpi_world_comm, NULL);
+  lammps_file(lmp, filename);
+  lammps_close(lmp);
+
+  return 0;
+}
+
+/** Execute an MDI command
+ *
+\verbatim embed:rst
+
+This function is called by the MolSSI Driver Interface Library (MDI)
+when LAMMPS is run as a plugin, and should not otherwise be used.
+The function executes a single command from an external MDI driver.
+
+\endverbatim
+ * \param  command   string buffer corresponding to the command to be executed
+ * \param  comm      MDI communicator that can be used to communicated with the driver.
+ * \param  class_obj pointer to an instance of an mdi/engine fix cast to ``void *``.
+ * \return 0 on no error, 1 on error. */
+int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj)
+{
+  FixMDIEngine *mdi_fix = (FixMDIEngine *) class_obj;
+  return mdi_fix->execute_command(command, comm);
+}

src/USER-MDI/library_mdi.h

@@ -0,0 +1,26 @@
+/* -*- c -*- ------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://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.
+------------------------------------------------------------------------- */
+
+#ifndef LAMMPS_LIBRARY_MDI_H
+#define LAMMPS_LIBRARY_MDI_H
+
+/* C style library calls to LAMMPS when a LAMMPS shared library is
+ *  used as a plugin through MolSSI Driver Interface (MDI). */
+
+#include <mdi.h>
+
+extern "C" {
+int MDI_Plugin_init_lammps();
+int lammps_execute_mdi_command(const char *, MDI_Comm, void *);
+}
+#endif

src/library.cpp

@@ -4978,103 +4978,6 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) {
   return 0;
 }
 
-// ----------------------------------------------------------------------
-// MolSSI Drive Interface functions
-// ----------------------------------------------------------------------
-/** Initialize an instance of LAMMPS as an MDI plugin
- *
-\verbatim embed:rst
-
-This function is called by the MolSSI Driver Interface library (MDI)
-when LAMMPS is run as a plugin, and should not otherwise be used.
-
-The function initializes MDI, then creates and initializes an instance
-of LAMMPS.  The command-line arguments ``argc`` and ``argv`` used to
-initialize LAMMPS are recieved from MDI.  The LAMMPS instance runs an
-input file, which must include the ``mdi/engine`` command; when LAMMPS
-executes this command, it will begin listening for commands from the
-driver.  The name of the input file is obtained from the ``-in``
-command-line argument, which must be provided by the MDI driver.
-
-\endverbatim
- * \param  command    string buffer corresponding to the command to be executed
- * \param  comm       MDI communicator that can be used to communicated with the driver.
- * \param  class_obj  pointer to an instance of an mdi/engine fix cast to ``void *``.
- * \return 0 on no error. */
-int MDI_Plugin_init_lammps()
-{
-  // initialize MDI
-  int mdi_argc;
-  char **mdi_argv;
-  if (MDI_Plugin_get_argc(&mdi_argc))
-    MPI_Abort(MPI_COMM_WORLD, 1);
-  if (MDI_Plugin_get_argv(&mdi_argv))
-    MPI_Abort(MPI_COMM_WORLD, 1);
-  if (MDI_Init(&mdi_argc, &mdi_argv))
-    MPI_Abort(MPI_COMM_WORLD, 1);
-
-  // get the MPI intra-communicator for this code
-  MPI_Comm mpi_world_comm = MPI_COMM_WORLD;
-  if (MDI_MPI_get_world_comm(&mpi_world_comm))
-    MPI_Abort(MPI_COMM_WORLD, 1);
-
-  // find the -in argument
-  int iarg = 0;
-  char *filename;
-  bool found_filename = false;
-  while(iarg < mdi_argc && !found_filename) {
-
-    if ((strcmp(mdi_argv[iarg],"-in") == 0)
-        || (strcmp(mdi_argv[iarg],"-i") == 0)) {
-
-      if (iarg+2 > mdi_argc)
-        MPI_Abort(MPI_COMM_WORLD, 1);
-      filename = mdi_argv[iarg+1];
-      found_filename = true;
-
-      // remove -in argument from the command list
-      mdi_argc -= 2;
-      for (int jarg=iarg; jarg < mdi_argc; jarg++)
-        mdi_argv[jarg] = mdi_argv[jarg+2];
-    }
-    iarg++;
-  }
-  if (!found_filename)
-    MPI_Abort(MPI_COMM_WORLD, 1);
-
-  // create and run a LAMMPS instance
-  LAMMPS *lmp = (LAMMPS*) lammps_open(mdi_argc, mdi_argv, mpi_world_comm, NULL);
-  lammps_file(lmp, filename);
-  lammps_close(lmp);
-
-  return 0;
-}
-
-/** Execute an MDI command
- *
-\verbatim embed:rst
-
-This function is called by the MolSSI Driver Interface Library (MDI)
-when LAMMPS is run as a plugin, and should not otherwise be used.  The
-function executes a single command from an external MDI driver.  If the
-LAMMPS library was compiled without ``-DLMP_USER_MDI``, the function
-will fail and return a "1".
-
-\endverbatim
- * \param  command   string buffer corresponding to the command to be executed
- * \param  comm      MDI communicator that can be used to communicated with the driver.
- * \param  class_obj pointer to an instance of an mdi/engine fix cast to ``void *``.
- * \return 0 on no error, 1 on error. */
-int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj)
-{
-#if defined(LMP_USER_MDI)
-  FixMDIEngine *mdi_fix = (FixMDIEngine *) class_obj;
-  return mdi_fix->execute_command(command, comm);
-#else
-  return 1;
-#endif
-}
-
 // Local Variables:
 // fill-column: 72
 // End:

src/library.h

@@ -40,8 +40,6 @@
 #include <inttypes.h>  /* for int64_t */
 #endif
 
-#include "mdi_interface.h"
-
 /** Data type constants for extracting data from atoms, computes and fixes
  *
  * Must be kept in sync with the equivalent constants in lammps/constants.py */
@@ -245,13 +243,6 @@ void lammps_force_timeout(void *handle);
 int lammps_has_error(void *handle);
 int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
 
-/* ----------------------------------------------------------------------
- * MDI functions
- * ---------------------------------------------------------------------- */
-int MDI_Plugin_init_lammps();
-int lammps_execute_mdi_command(const char* command, MDI_Comm comm, void* class_obj);
-
-
 #ifdef __cplusplus
 }
 #endif