Commit e5c37bc7 authored by Richard Berger's avatar Richard Berger
Browse files

Implemented optional C++ exceptions in Error class 

These can be activated using the -DLAMMPS_EXCEPTIONS compiler flag.
It has no effect for regular execution. However, while using
it as a library, any issued command will capture the exception
and save its error message. This can be queried using the
lammps_has_error() and lammps_get_last_error_message() methods.

The Python wrapper checks these in order to rethrow these errors
as Python exceptions. See issue #146.

(cherry picked from commit 6c154bb0b67a13d38968bc42d31013b97f87db75)
parent e27196e9

python/lammps.py

+5 −0
Original line number Diff line number Diff line
@@ -150,6 +150,11 @@ class lammps(object): 
    if cmd: cmd = cmd.encode()

    self.lib.lammps_command(self.lmp,cmd)



    if self.lib.lammps_has_error(self.lmp):

      sb = create_string_buffer(100)

      self.lib.lammps_get_last_error_message(self.lmp, sb, 100)

      raise Exception(sb.value.decode().strip())



  def extract_global(self,name,type):

    if name: name = name.encode()

    if type == 0:

src/error.cpp

+61 −1
Original line number Diff line number Diff line
@@ -13,6 +13,7 @@ 


#include <mpi.h>

#include <stdlib.h>

#include <string.h>

#include "error.h"

#include "universe.h"

#include "output.h"
@@ -21,7 +22,7 @@ using namespace LAMMPS_NS; 


/* ---------------------------------------------------------------------- */



Error::Error(LAMMPS *lmp) : Pointers(lmp) {}

Error::Error(LAMMPS *lmp) : Pointers(lmp), last_error_message(NULL) {}



/* ----------------------------------------------------------------------

   called by all procs in universe
@@ -47,8 +48,14 @@ void Error::universe_all(const char *file, int line, const char *str) 
  }

  if (universe->ulogfile) fclose(universe->ulogfile);



#ifdef LAMMPS_EXCEPTIONS

  char msg[100];

  sprintf(msg, "ERROR: %s (%s:%d)\n", str, file, line);

  throw LAMMPSException(msg);

#else

  MPI_Finalize();

  exit(1);

#endif

}



/* ----------------------------------------------------------------------
@@ -61,7 +68,14 @@ void Error::universe_one(const char *file, int line, const char *str) 
  if (universe->uscreen)

    fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n",

            universe->me,str,file,line);



#ifdef LAMMPS_EXCEPTIONS

  char msg[100];

  sprintf(msg, "ERROR: %s (%s:%d)\n", str, file, line);

  throw LAMMPSAbortException(msg, universe->uworld);

#else

  MPI_Abort(universe->uworld,1);

#endif

}



/* ----------------------------------------------------------------------
@@ -95,6 +109,16 @@ void Error::all(const char *file, int line, const char *str) 
    if (logfile) fprintf(logfile,"ERROR: %s (%s:%d)\n",str,file,line);

  }



#ifdef LAMMPS_EXCEPTIONS

  char msg[100];

  sprintf(msg, "ERROR: %s (%s:%d)\n", str, file, line);



  if (universe->nworlds > 1) {

    throw LAMMPSAbortException(msg, universe->uworld);

  }



  throw LAMMPSException(msg);

#else

  if (output) delete output;

  if (screen && screen != stdout) fclose(screen);

  if (logfile) fclose(logfile);
@@ -102,6 +126,7 @@ void Error::all(const char *file, int line, const char *str) 
  if (universe->nworlds > 1) MPI_Abort(universe->uworld,1);

  MPI_Finalize();

  exit(1);

#endif

}



/* ----------------------------------------------------------------------
@@ -121,7 +146,14 @@ void Error::one(const char *file, int line, const char *str) 
    if (universe->uscreen)

      fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n",

              universe->me,str,file,line);



#ifdef LAMMPS_EXCEPTIONS

  char msg[100];

  sprintf(msg, "ERROR on proc %d: %s (%s:%d)\n", me, str, file, line);

  throw LAMMPSAbortException(msg, world);

#else

  MPI_Abort(world,1);

#endif

}



/* ----------------------------------------------------------------------
@@ -165,3 +197,31 @@ void Error::done(int status) 
  MPI_Finalize();

  exit(status);

}



/* ----------------------------------------------------------------------

   return the last error message reported by LAMMPS (only used if

   compiled with -DLAMMPS_EXCEPTIONS)

------------------------------------------------------------------------- */



char * Error::get_last_error() const

{

  return last_error_message;

}





/* ----------------------------------------------------------------------

   set the last error message (only used if compiled with

   -DLAMMPS_EXCEPTIONS)

------------------------------------------------------------------------- */



void Error::set_last_error(const char * msg)

{

  delete [] last_error_message;



  if(msg) {

    last_error_message = new char[strlen(msg)+1];

    strcpy(last_error_message, msg);

  } else {

    last_error_message = NULL;

  }

}

src/error.h

+34 −0
Original line number Diff line number Diff line
@@ -15,10 +15,41 @@ 
#define LMP_ERROR_H



#include "pointers.h"

#include <string>

#include <exception>



namespace LAMMPS_NS {



class LAMMPSException : public std::exception

{

public:

  std::string message;



  LAMMPSException(std::string msg) : message(msg) {

  }



  ~LAMMPSException() throw() {

  }



  virtual const char * what() const throw() {

    return message.c_str();

  }

};



class LAMMPSAbortException : public LAMMPSException {

public:

  MPI_Comm universe;



  LAMMPSAbortException(std::string msg, MPI_Comm universe) :

    LAMMPSException(msg),

    universe(universe)

  {

  }

};



class Error : protected Pointers {

  char * last_error_message;



 public:

  Error(class LAMMPS *);
@@ -31,6 +62,9 @@ class Error : protected Pointers { 
  void warning(const char *, int, const char *, int = 1);

  void message(const char *, int, const char *, int = 1);

  void done(int = 0); // 1 would be fully backwards compatible



  char * get_last_error() const;

  void   set_last_error(const char * msg);

};



}

src/library.cpp

+35 −2
Original line number Diff line number Diff line
@@ -109,7 +109,14 @@ void lammps_file(void *ptr, char *str) 
char *lammps_command(void *ptr, char *str)

{

  LAMMPS *  lmp = (LAMMPS *) ptr;

  Error * error = lmp->error;



  try {

    return lmp->input->one(str);

  } catch(LAMMPSException & e) {

    error->set_last_error(e.message.c_str());

    return NULL;

  }

}



/* ----------------------------------------------------------------------
@@ -593,3 +600,29 @@ void lammps_scatter_atoms(void *ptr, char *name, 
    }

  }

}



/* ----------------------------------------------------------------------

   Check if a new error message

------------------------------------------------------------------------- */



int lammps_has_error(void *ptr) {

  LAMMPS *  lmp = (LAMMPS *) ptr;

  Error * error = lmp->error;

  return error->get_last_error() ? 1 : 0;

}



/* ----------------------------------------------------------------------

   Copy the last error message of LAMMPS into a character buffer

------------------------------------------------------------------------- */



int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) {

  LAMMPS *  lmp = (LAMMPS *) ptr;

  Error * error = lmp->error;



  if(error->get_last_error()) {

    strncpy(buffer, error->get_last_error(), buffer_size-1);

    error->set_last_error(NULL);

    return 1;

  }

  return 0;

}

src/library.h

+3 −0
Original line number Diff line number Diff line
@@ -45,6 +45,9 @@ int lammps_get_natoms(void *); 
void lammps_gather_atoms(void *, char *, int, int, void *);

void lammps_scatter_atoms(void *, char *, int, int, void *);



int lammps_has_error(void *);

int lammps_get_last_error_message(void *, char *, int);



#ifdef __cplusplus

}

#endif

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