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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14740 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-03-14 18:40:28 +00:00
parent a946de0b03
commit e02c66b932
4 changed files with 158 additions and 2 deletions
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src/compute_bond.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.
------------------------------------------------------------------------- */
#include <mpi.h>
#include <string.h>
#include "compute_bond.h"
#include "update.h"
#include "force.h"
#include "bond.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute bond command");
if (igroup) error->all(FLERR,"Compute bond must use group all");
scalar_flag = 1;
extscalar = 1;
peflag = 1;
timeflag = 1;
int n = strlen(arg[3]) + 1;
if (lmp->suffix) n += strlen(lmp->suffix) + 1;
bstyle = new char[n];
strcpy(bstyle,arg[3]);
// check if bond style with and without suffix exists
bond = force->bond_match(bstyle);
if (!bond && lmp->suffix) {
strcat(bstyle,"/");
strcat(bstyle,lmp->suffix);
bond = force->bond_match(bstyle);
}
if (!bond)
error->all(FLERR,"Unrecognized bond style in compute bond command");
vector = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeBond::~ComputeBond()
{
delete [] bstyle;
}
/* ---------------------------------------------------------------------- */
void ComputeBond::init()
{
// recheck for bond style in case it has been deleted
bond = force->bond_match(bstyle);
if (!bond)
error->all(FLERR,"Unrecognized bond style in compute bond command");
}
/* ---------------------------------------------------------------------- */
double ComputeBond::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR,"Energy was not tallied on needed timestep");
double eng;
eng = bond->energy;
MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
return scalar;
}