81 lines
2.8 KiB
C++
81 lines
2.8 KiB
C++
/* -----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/
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LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ------------------------------------------------------------------------
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Contributing author: Nir Goldman, LLNL <ngoldman@llnl.gov>, 2016
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------------------------------------------------------------------------- */
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/* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
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provides a (I hope) robust Fortran interface to library.cpp and
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library.h. All functions herein COULD be added to library.cpp instead of
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including this as a separate file. See the README for instructions. */
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#include <mpi.h>
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#include "LAMMPS-wrapper2.h"
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#include <library.h>
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#include <lammps.h>
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#include <atom.h>
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#include <input.h>
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#include <modify.h>
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#include <fix.h>
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#include <fix_external.h>
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#include <compute.h>
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#include <modify.h>
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#include <error.h>
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#include <cstdlib>
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using namespace LAMMPS_NS;
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extern "C" void f_callback(void *, bigint, int, tagint *, double **, double **);
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void lammps_set_callback (void *ptr) {
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class LAMMPS *lmp = (class LAMMPS *) ptr;
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int ifix = lmp->modify->find_fix_by_style("external");
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FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
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fix->set_callback(f_callback, ptr);
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return;
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}
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void lammps_set_external_vector_length (void *ptr, int n) {
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class LAMMPS *lmp = (class LAMMPS *) ptr;
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int ifix = lmp->modify->find_fix_by_style("external");
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FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
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fix->set_vector_length(n);
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return;
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}
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void lammps_set_external_vector (void *ptr, int n, double val) {
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class LAMMPS *lmp = (class LAMMPS *) ptr;
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int ifix = lmp->modify->find_fix_by_style("external");
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FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
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fix->set_vector (n, val);
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return;
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}
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void lammps_set_user_energy (void *ptr, double energy) {
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class LAMMPS *lmp = (class LAMMPS *) ptr;
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int ifix = lmp->modify->find_fix_by_style("external");
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FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
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fix->set_energy_global(energy);
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return;
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}
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void lammps_set_user_virial (void *ptr, double *virial) {
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class LAMMPS *lmp = (class LAMMPS *) ptr;
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int ifix = lmp->modify->find_fix_by_style("external");
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FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
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fix->set_virial_global(virial);
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return;
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}
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