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lammps/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
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LAMMPS-wrapper2.cpp
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/* -----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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.
------------------------------------------------------------------------- */
/* ------------------------------------------------------------------------
Contributing author: Karl D. Hammond <karlh@ugcs.caltech.edu>
University of Tennessee, Knoxville (USA), 2012
------------------------------------------------------------------------- */
/* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
provides a (I hope) robust Fortran interface to library.cpp and
library.h. All functions herein COULD be added to library.cpp instead of
including this as a separate file. See the README for instructions. */
#include <mpi.h>
#include "LAMMPS-wrapper2.h"
#include <library.h>
#include <lammps.h>
#include <atom.h>
#include <input.h>
#include <modify.h>
#include <fix.h>
#include <fix_external.h>
#include <compute.h>
#include <modify.h>
#include <error.h>
#include <cstdlib>
using namespace LAMMPS_NS;
extern "C" void f_callback(void *, bigint, int, tagint *, double **, double **);
void lammps_set_callback (void *ptr) {
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix_by_style("external");
FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
fix->set_callback(f_callback, ptr);
return;
}
void lammps_set_external_vector_length (void *ptr, int n) {
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix_by_style("external");
FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
fix->set_vector_length(n);
return;
}
void lammps_set_external_vector (void *ptr, int n, double val) {
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix_by_style("external");
FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
fix->set_vector (n, val);
return;
}
void lammps_set_user_energy (void *ptr, double energy) {
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix_by_style("external");
FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
fix->set_energy_global(energy);
return;
}
void lammps_set_user_virial (void *ptr, double *virial) {
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix_by_style("external");
FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
fix->set_virial_global(virial);
return;
}
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