90 lines
2.4 KiB
C++
90 lines
2.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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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#include <mpi.h>
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#include <string.h>
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#include "compute_bond.h"
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#include "update.h"
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#include "force.h"
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#include "bond.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute bond command");
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if (igroup) error->all(FLERR,"Compute bond must use group all");
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scalar_flag = 1;
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extscalar = 1;
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peflag = 1;
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timeflag = 1;
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int n = strlen(arg[3]) + 1;
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if (lmp->suffix) n += strlen(lmp->suffix) + 1;
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bstyle = new char[n];
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strcpy(bstyle,arg[3]);
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// check if bond style with and without suffix exists
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bond = force->bond_match(bstyle);
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if (!bond && lmp->suffix) {
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strcat(bstyle,"/");
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strcat(bstyle,lmp->suffix);
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bond = force->bond_match(bstyle);
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}
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if (!bond)
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error->all(FLERR,"Unrecognized bond style in compute bond command");
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vector = NULL;
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}
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/* ---------------------------------------------------------------------- */
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ComputeBond::~ComputeBond()
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{
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delete [] bstyle;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeBond::init()
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{
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// recheck for bond style in case it has been deleted
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bond = force->bond_match(bstyle);
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if (!bond)
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error->all(FLERR,"Unrecognized bond style in compute bond command");
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}
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/* ---------------------------------------------------------------------- */
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double ComputeBond::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (update->eflag_global != invoked_scalar)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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double eng;
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eng = bond->energy;
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MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
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return scalar;
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}
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