85 lines
2.3 KiB
C++
85 lines
2.3 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_pair.h"
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#include "update.h"
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#include "force.h"
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#include "pair.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputePair::ComputePair(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 pair command");
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if (igroup) error->all("Compute pair must use group all");
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int n = strlen(arg[3]) + 1;
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pstyle = new char[n];
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strcpy(pstyle,arg[3]);
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pair = force->pair_match(pstyle,1);
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if (!pair) error->all("Unrecognized pair style in compute pair command");
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npair = pair->nextra;
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if (!npair)
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error->all("Pair style in compute pair command stores no values");
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// settings
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vector_flag = 1;
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size_vector = npair;
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extvector = 1;
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peflag = 1;
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timeflag = 1;
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one = new double[npair];
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vector = new double[npair];
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}
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/* ---------------------------------------------------------------------- */
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ComputePair::~ComputePair()
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{
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delete [] pstyle;
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delete [] one;
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delete [] vector;
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}
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/* ---------------------------------------------------------------------- */
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void ComputePair::init()
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{
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// recheck for pair style in case it has been deleted
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pair = force->pair_match(pstyle,1);
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if (!pair) error->all("Unrecognized pair style in compute pair command");
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}
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/* ---------------------------------------------------------------------- */
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void ComputePair::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all("Energy was not tallied on needed timestep");
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for (int i = 0; i < npair; i++)
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one[i] = pair->pvector[i];
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MPI_Allreduce(one,vector,npair,MPI_DOUBLE,MPI_SUM,world);
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}
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