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