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implement deprecated styles for bond, angle, dihedral, and improper

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This commit is contained in:
Axel Kohlmeyer
2018-10-17 16:26:20 -04:00
parent 65ebbdada3
commit 2b0e474729
9 changed files with 416 additions and 39 deletions
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57
src/improper_deprecated.cpp Normal file
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include <cstring>
#include "improper_deprecated.h"
#include "improper_hybrid.h"
#include "comm.h"
#include "force.h"
#include "error.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This improper style is no longer available");
}
/* ---------------------------------------------------------------------- */
void ImproperDeprecated::settings(int, char **)
{
const char *my_style = force->improper_style;
// hybrid substyles are created in ImproperHybrid::settings(), so when this is
// called, our style was just added at the end of the list of substyles
if (strncmp(my_style,"hybrid",6) == 0) {
ImproperHybrid *hybrid = (ImproperHybrid *)force->improper;
my_style = hybrid->keywords[hybrid->nstyles];
}
if (strcmp(my_style,"DEPRECATED") == 0) {
writemsg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n",0);
}
}