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