Add call to MDI_Set_execute_command

src/USER-MDI/fix_mdi_engine.cpp

@@ -25,7 +25,7 @@
 #include "error.h"
 #include "force.h"
 #include "irregular.h"
-#include "mdi.h"
+#include "library.h"
 #include "memory.h"
 #include "modify.h"
 #include "update.h"
@@ -261,37 +261,8 @@ void FixMDIEngine::post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-char *FixMDIEngine::engine_mode(const char *node)
+int FixMDIEngine::execute_command(const char *command, MDI_Comm driver_socket)
 {
-  /*
-  if (screen)
-    fprintf(screen,"MDI ENGINE MODE: %i\n",node);
-  if (logfile)
-    fprintf(logfile,"MDI ENGINE MODE: %i\n",node);
-  */
-
-  // flag to indicate whether the engine should continue listening for commands at this node
-  strncpy(current_node, node, MDI_COMMAND_LENGTH);
-  if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) {
-    local_exit_flag = true;
-  }
-
-  /* ----------------------------------------------------------------- */
-  // Answer commands from the driver
-  /* ----------------------------------------------------------------- */
-
-  while (not exit_flag and not local_exit_flag) {
-
-    if (master) { 
-      // read the next command from the driver
-      ierr = MDI_Recv_Command(command, driver_socket);
-      if (ierr != 0)
-        error->all(FLERR,"Unable to receive command from driver");
-      command[MDI_COMMAND_LENGTH]=0;
-    }
-    // broadcast the command to the other tasks
-    MPI_Bcast(command,MDI_COMMAND_LENGTH,MPI_CHAR,0,world);
-
   /*
   if (screen)
     fprintf(screen,"MDI command: %s\n",command);
@@ -470,6 +441,46 @@ char *FixMDIEngine::engine_mode(const char *node)
     error->all(FLERR,"Unknown command from driver");
   }
 
+  return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+char *FixMDIEngine::engine_mode(const char *node)
+{
+  /*
+  if (screen)
+    fprintf(screen,"MDI ENGINE MODE: %i\n",node);
+  if (logfile)
+    fprintf(logfile,"MDI ENGINE MODE: %i\n",node);
+  */
+
+  // flag to indicate whether the engine should continue listening for commands at this node
+  strncpy(current_node, node, MDI_COMMAND_LENGTH);
+  if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) {
+    local_exit_flag = true;
+  }
+
+  // register the execute_command function with MDI
+  MDI_Set_execute_command_func(lammps_execute_mdi_command, this);
+
+  /* ----------------------------------------------------------------- */
+  // Answer commands from the driver
+  /* ----------------------------------------------------------------- */
+
+  while (not exit_flag and not local_exit_flag) {
+
+    // read the next command from the driver
+    ierr = MDI_Recv_Command(command, driver_socket);
+    if (ierr != 0)
+      error->all(FLERR,"Unable to receive command from driver");
+
+    // broadcast the command to the other tasks
+    MPI_Bcast(command,MDI_COMMAND_LENGTH,MPI_CHAR,0,world);
+
+    // execute the command
+    this->execute_command(command, driver_socket);
+
     // check if the target node is something other than the current node
     if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) {
       local_exit_flag = true;

src/USER-MDI/fix_mdi_engine.h

@@ -22,6 +22,7 @@ FixStyle(mdi/engine,FixMDIEngine)
 #define LMP_FIX_MDI_ENGINE_H
 
 #include "fix.h"
+#include "mdi.h"
 
 namespace LAMMPS_NS {
 
@@ -32,6 +33,7 @@ class FixMDIEngine : public Fix {
   int setmask();
   void init();
 
+  int execute_command(const char *command, MDI_Comm driver_socket);
   char *engine_mode(const char *node);
 
   // receive and update forces

src/library.cpp

@@ -27,11 +27,13 @@
 #include "error.h"
 #include "fix.h"
 #include "fix_external.h"
+#if defined(LMP_USER_MDI)
+#include "fix_mdi_engine.h"
+#endif
 #include "force.h"
 #include "group.h"
 #include "info.h"
 #include "input.h"
-#include "mdi_interface.h"
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
@@ -4979,7 +4981,8 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) {
 // ----------------------------------------------------------------------
 // MDI functions
 // ----------------------------------------------------------------------
-int MDI_Plugin_init_lammps() {
+int MDI_Plugin_init_lammps()
+{
   // initialize MDI
   int mdi_argc;
   char** mdi_argv;
@@ -5026,6 +5029,18 @@ int MDI_Plugin_init_lammps() {
   return 0;
 }
 
+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;
+  mdi_fix->execute_command(command, comm);
+  return 0;
+#else
+  return 1;
+#endif
+}
+
+
 // Local Variables:
 // fill-column: 72
 // End:

src/library.h

@@ -40,6 +40,8 @@
 #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 */
@@ -247,6 +249,7 @@ 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