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/* ----------------------------------------------------------------------
This is the
██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗
██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝
██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗
██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║
███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║
╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝®
DEM simulation engine, released by
DCS Computing Gmbh, Linz, Austria
http://www.dcs-computing.com, office@dcs-computing.com
LIGGGHTS® is part of CFDEM®project:
http://www.liggghts.com | http://www.cfdem.com
Core developer and main author:
Christoph Kloss, christoph.kloss@dcs-computing.com
LIGGGHTS® is open-source, distributed under the terms of the GNU Public
License, version 2 or later. It is distributed in the hope that it will
be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
received a copy of the GNU General Public License along with LIGGGHTS®.
If not, see http://www.gnu.org/licenses . See also top-level README
and LICENSE files.
LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
the producer of the LIGGGHTS® software and the CFDEM®coupling software
See http://www.cfdem.com/terms-trademark-policy for details.
-------------------------------------------------------------------------
Contributing author and copyright for this file:
This file is from LAMMPS, but has been modified. Copyright for
modification:
Christoph Kloss (DCS Computing GmbH)
Arno Mayrhofer (DCS Computing GmbH)
Copyright 2012- DCS Computing GmbH, Linz
Copyright 2009-2012 JKU Linz
Copyright of original file:
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.
------------------------------------------------------------------------- */
#include <stdlib.h>
#include <string.h>
#include "create_box.h"
#include "atom.h"
#include "force.h"
#include "domain_wedge.h"
#include "region.h"
#include "region_prism.h"
#include "region_wedge.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 < 1) error->all(FLERR,"Illegal create_box command");
if (domain->box_exist)
error->all(FLERR,"Cannot create_box after simulation box is defined");
if (domain->dimension == 2 && domain->zperiodic == 0)
error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
domain->box_exist = 1;
// region check
int sim_region = domain->find_region("simulation_domain_region_");
int iregion = narg>=2 ? domain->find_region(arg[1]) : sim_region;
//if (sim_region != -1 && narg >= 2)
// error->warning(FLERR, "simulation_domain command ignored as a region is specified in the create_box command");
if (iregion == -1)
{
if (narg >= 2)
error->all(FLERR,"Create_box region ID does not exist");
else
error->all(FLERR, "Create_box did not find region created by simulation_domain command. Ensure that the simulation_domain command preceedes the create_box command");
}
if (domain->regions[iregion]->bboxflag == 0)
error->all(FLERR,"Create_box region does not support a bounding box");
domain->regions[iregion]->init();
// if region not prism:
// setup orthogonal domain
// set simulation domain from region extent
// if region is prism:
// seutp triclinic domain
// set simulation domain params from prism params
bool isBox = (strcmp(domain->regions[iregion]->style,"prism") != 0) &&
(strcmp(domain->regions[iregion]->style,"wedge") != 0);
if (isBox) {
domain->triclinic = 0;
domain->boxlo[0] = domain->regions[iregion]->extent_xlo;
domain->boxhi[0] = domain->regions[iregion]->extent_xhi;
domain->boxlo[1] = domain->regions[iregion]->extent_ylo;
domain->boxhi[1] = domain->regions[iregion]->extent_yhi;
domain->boxlo[2] = domain->regions[iregion]->extent_zlo;
domain->boxhi[2] = domain->regions[iregion]->extent_zhi;
} else if (strcmp(domain->regions[iregion]->style,"wedge") == 0) {
RegWedge *region = static_cast<RegWedge*>(domain->regions[iregion]);
if(!dynamic_cast<DomainWedge*>(domain))
error->all(FLERR,"Create_box with wedge region requires you to start "
"with the '-domain wedge' command line option");
else
dynamic_cast<DomainWedge*>(domain)->set_domain(region);
} else {
domain->triclinic = 1;
RegPrism *region = (RegPrism *) domain->regions[iregion];
domain->boxlo[0] = region->xlo;
domain->boxhi[0] = region->xhi;
domain->boxlo[1] = region->ylo;
domain->boxhi[1] = region->yhi;
domain->boxlo[2] = region->zlo;
domain->boxhi[2] = region->zhi;
domain->xy = region->xy;
domain->xz = region->xz;
domain->yz = region->yz;
}
// if molecular, zero out topology info
if (atom->molecular) {
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 = force->inumeric(FLERR,arg[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->print_box("Created ");
domain->set_initial_box();
domain->set_global_box();
comm->set_proc_grid();
domain->set_local_box();
if(narg <= 2) return;
if(strcmp(arg[2],"bonds") == 0)
error->all(FLERR,"Illegal create_box command, 'bonds' keyword moved to atom_style bond/gran command");
}
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