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integrate MDI wrapper directly into main.cpp

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we can remove the header, since this dummy interface should not be used elsewhere.
This commit is contained in:
Axel Kohlmeyer
2021-05-13 11:41:05 -04:00
parent 8d9465ccdb
commit 8efab68db5
2 changed files with 38 additions and 41 deletions
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42
src/main.cpp
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@ -14,7 +14,6 @@
#include "lammps.h" #include "lammps.h"
#include "input.h" #include "input.h"
#include "mdi_interface.h"
#include <cstdlib> #include <cstdlib>
#include <mpi.h> #include <mpi.h>
@ -27,6 +26,41 @@
#include "exceptions.h" #include "exceptions.h"
#endif #endif
// import real or dummy calls to MolSSI Driver Interface library
#if defined(LMP_USER_MDI)
// true interface to MDI
#include <mdi.h>
#else
// dummy interface to MDI
// needed for compiling when MDI is not installed
typedef int MDI_Comm;
static int MDI_Init(int *argc, char ***argv)
{
return 0;
}
static int MDI_Initialized(int *flag)
{
return 0;
}
static int MDI_MPI_get_world_comm(void *world_comm)
{
return 0;
}
static int MDI_Plugin_get_argc(int *argc)
{
return 0;
}
static int MDI_Plugin_get_argv(char ***argv)
{
return 0;
}
#endif
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -50,9 +84,9 @@ int main(int argc, char **argv)
if (mdi_flag) if (mdi_flag)
if (MDI_MPI_get_world_comm(&lammps_comm)) MPI_Abort(MPI_COMM_WORLD, 1); if (MDI_MPI_get_world_comm(&lammps_comm)) MPI_Abort(MPI_COMM_WORLD, 1);
// enable trapping selected floating point exceptions. // enable trapping selected floating point exceptions.
// this uses GNU extensions and is only tested on Linux // this uses GNU extensions and is only tested on Linux
// therefore we make it depend on -D_GNU_SOURCE, too. // therefore we make it depend on -D_GNU_SOURCE, too.
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
fesetenv(FE_NOMASK_ENV); fesetenv(FE_NOMASK_ENV);

37
src/mdi_interface.h
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@ -1,37 +0,0 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://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 LMP_MDI_INTERFACE_H
#define LMP_MDI_INTERFACE_H
#if defined(LMP_USER_MDI)
// true interface to MDI
// used when MDI is installed
#include "mdi.h"
#else
// dummy interface to MDI
// needed for compiling when MDI is not installed
typedef int MDI_Comm;
inline int MDI_Init(int* argc, char ***argv) {return 0;};
inline int MDI_Initialized(int* flag) {return 0;};
inline int MDI_MPI_get_world_comm(void* world_comm) {return 0;};
inline int MDI_Plugin_get_argc(int* argc) {return 0;};
inline int MDI_Plugin_get_argv(char*** argv) {return 0;};
#endif
#endif