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create_box.cpp
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Tue, Sep 3, 00:28

create_box.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 "stdlib.h"
#include "string.h"
#include "create_box.h"
#include "atom.h"
#include "force.h"
#include "domain.h"
#include "region.h"
#include "comm.h"
#include "update.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
CreateBox::CreateBox(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
void CreateBox::command(int narg, char **arg)
{
if (narg != 2) error->all("Illegal create_box command");
if (domain->box_exist)
error->all("Cannot create_box after simulation box is defined");
if (force->dimension == 2 && domain->zperiodic == 0)
error->all("Cannot run 2d simulation with nonperiodic Z dimension");
// find region ID
int iregion;
for (iregion = 0; iregion < domain->nregion; iregion++)
if (strcmp(arg[1],domain->regions[iregion]->id) == 0) break;
if (iregion == domain->nregion)
error->all("Create_box region ID does not exist");
if (domain->regions[iregion]->interior == 0)
error->all("Create_box region must be of type inside");
// set global box from region extent
domain->boxxlo = domain->regions[iregion]->extent_xlo;
domain->boxxhi = domain->regions[iregion]->extent_xhi;
domain->boxylo = domain->regions[iregion]->extent_ylo;
domain->boxyhi = domain->regions[iregion]->extent_yhi;
domain->boxzlo = domain->regions[iregion]->extent_zlo;
domain->boxzhi = domain->regions[iregion]->extent_zhi;
domain->box_exist = 1;
if (comm->me == 0) {
if (screen)
fprintf(screen,"Created box = (%g %g %g) to (%g %g %g)\n",
domain->boxxlo,domain->boxylo,domain->boxzlo,
domain->boxxhi,domain->boxyhi,domain->boxzhi);
if (logfile)
fprintf(logfile,"Created box = (%g %g %g) to (%g %g %g)\n",
domain->boxxlo,domain->boxylo,domain->boxzlo,
domain->boxxhi,domain->boxyhi,domain->boxzhi);
}
// if molecular, zero out topology info
if (atom->molecular) {
atom->bond_per_atom = 0;
atom->angle_per_atom = 0;
atom->dihedral_per_atom = 0;
atom->improper_per_atom = 0;
atom->nbonds = 0;
atom->nangles = 0;
atom->ndihedrals = 0;
atom->nimpropers = 0;
}
// set atom and topology type quantities
atom->ntypes = atoi(arg[0]);
atom->nbondtypes = 0;
atom->nangletypes = 0;
atom->ndihedraltypes = 0;
atom->nimpropertypes = 0;
// problem setup using info from header
// no call to atom->grow since create_atoms or fixes will do it
update->ntimestep = 0;
atom->allocate_type_arrays();
domain->set_initial_box();
domain->set_global_box();
comm->set_procs();
domain->set_local_box();
}

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