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lammps/src/compute_variable.cpp
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compute_variable.cpp
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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 "stdlib.h"
#include "compute_variable.h"
#include "input.h"
#include "variable.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeVariable::ComputeVariable(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 4) error->all("Illegal compute variable command");
// store variable name
int n = strlen(arg[3]) + 1;
varname = new char[n];
strcpy(varname,arg[3]);
scalar_flag = 1;
extensive = 0;
}
/* ---------------------------------------------------------------------- */
ComputeVariable::~ComputeVariable()
{
delete [] varname;
}
/* ---------------------------------------------------------------------- */
void ComputeVariable::init()
{
// check if variable exists
int ivariable = input->variable->find(varname);
if (ivariable < 0)
error->all("Could not find compute variable name");
}
/* ---------------------------------------------------------------------- */
double ComputeVariable::compute_scalar()
{
scalar = atof(input->variable->retrieve(varname));
return scalar;
}
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