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compute.cpp
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Sun, Jul 21, 08:22

compute.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 "stdlib.h"
#include "string.h"
#include "compute.h"
#include "group.h"
#include "domain.h"
#include "lattice.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
{
if (narg < 3) error->all("Illegal compute command");
// compute ID, group, and style
int n = strlen(arg[0]) + 1;
id = new char[n];
strcpy(id,arg[0]);
igroup = group->find(arg[1]);
groupbit = group->bitmask[igroup];
n = strlen(arg[2]) + 1;
style = new char[n];
strcpy(style,arg[2]);
// set child class defaults
vector = NULL;
scalar_atom = NULL;
vector_atom = NULL;
scalar_flag = vector_flag = peratom_flag = 0;
tempflag = pressflag = 0;
npre = 0;
id_pre = NULL;
comm_forward = comm_reverse = 0;
// set modify defaults
extra_dof = 3;
dynamic = 0;
}
/* ---------------------------------------------------------------------- */
Compute::~Compute()
{
delete [] id;
delete [] style;
for (int i = 0; i < npre; i++) delete [] id_pre[i];
delete [] id_pre;
}
/* ---------------------------------------------------------------------- */
void Compute::modify_params(int narg, char **arg)
{
if (narg == 0) error->all("Illegal compute_modify command");
int iarg = 0; while (iarg < narg) {
if (strcmp(arg[iarg],"extra") == 0) {
if (iarg+2 > narg) error->all("Illegal compute_modify command");
extra_dof = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"dynamic") == 0) {
if (iarg+2 > narg) error->all("Illegal compute_modify command");
if (strcmp(arg[iarg+1],"no") == 0) dynamic = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) dynamic = 1;
else error->all("Illegal compute_modify command");
iarg += 2;
} else error->all("Illegal compute_modify command");
}
}

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