forked from lijiext/lammps
183 lines
6.7 KiB
C++
183 lines
6.7 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 <stdlib.h>
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#include <string.h>
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#include "create_box.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "force.h"
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#include "domain.h"
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#include "region.h"
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#include "region_prism.h"
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#include "force.h"
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#include "comm.h"
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#include "update.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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CreateBox::CreateBox(LAMMPS *lmp) : Pointers(lmp) {}
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/* ---------------------------------------------------------------------- */
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void CreateBox::command(int narg, char **arg)
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{
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if (narg < 2) error->all(FLERR,"Illegal create_box command");
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if (domain->box_exist)
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error->all(FLERR,"Cannot create_box after simulation box is defined");
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if (domain->dimension == 2 && domain->zperiodic == 0)
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error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
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domain->box_exist = 1;
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// region check
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int iregion = domain->find_region(arg[1]);
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if (iregion == -1) error->all(FLERR,"Create_box region ID does not exist");
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if (domain->regions[iregion]->bboxflag == 0)
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error->all(FLERR,"Create_box region does not support a bounding box");
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domain->regions[iregion]->init();
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// if region not prism:
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// setup orthogonal domain
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// set simulation domain from region extent
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// if region is prism:
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// seutp triclinic domain
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// set simulation domain params from prism params
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if (strcmp(domain->regions[iregion]->style,"prism") != 0) {
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domain->triclinic = 0;
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domain->boxlo[0] = domain->regions[iregion]->extent_xlo;
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domain->boxhi[0] = domain->regions[iregion]->extent_xhi;
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domain->boxlo[1] = domain->regions[iregion]->extent_ylo;
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domain->boxhi[1] = domain->regions[iregion]->extent_yhi;
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domain->boxlo[2] = domain->regions[iregion]->extent_zlo;
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domain->boxhi[2] = domain->regions[iregion]->extent_zhi;
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} else {
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domain->triclinic = 1;
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RegPrism *region = (RegPrism *) domain->regions[iregion];
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domain->boxlo[0] = region->xlo;
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domain->boxhi[0] = region->xhi;
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domain->boxlo[1] = region->ylo;
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domain->boxhi[1] = region->yhi;
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domain->boxlo[2] = region->zlo;
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domain->boxhi[2] = region->zhi;
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domain->xy = region->xy;
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domain->xz = region->xz;
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domain->yz = region->yz;
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}
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// if molecular, zero out topology info
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if (atom->molecular) {
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atom->bond_per_atom = 0;
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atom->angle_per_atom = 0;
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atom->dihedral_per_atom = 0;
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atom->improper_per_atom = 0;
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atom->nbonds = 0;
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atom->nangles = 0;
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atom->ndihedrals = 0;
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atom->nimpropers = 0;
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}
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// set atom and topology type quantities
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atom->ntypes = force->inumeric(FLERR,arg[0]);
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atom->nbondtypes = 0;
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atom->nangletypes = 0;
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atom->ndihedraltypes = 0;
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atom->nimpropertypes = 0;
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// process optional args that can overwrite default settings
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int iarg = 2;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"bond/types") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->bonds_allow)
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error->all(FLERR,"No bonds allowed with this atom style");
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atom->nbondtypes = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"angle/types") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->angles_allow)
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error->all(FLERR,"No angles allowed with this atom style");
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atom->nangletypes = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"dihedral/types") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->dihedrals_allow)
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error->all(FLERR,"No dihedrals allowed with this atom style");
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atom->ndihedraltypes = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"improper/types") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->impropers_allow)
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error->all(FLERR,"No impropers allowed with this atom style");
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atom->nimpropertypes = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->bonds_allow)
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error->all(FLERR,"No bonds allowed with this atom style");
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atom->bond_per_atom = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->angles_allow)
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error->all(FLERR,"No angles allowed with this atom style");
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atom->angle_per_atom = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->dihedrals_allow)
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error->all(FLERR,"No dihedrals allowed with this atom style");
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atom->dihedral_per_atom = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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if (!atom->avec->impropers_allow)
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error->all(FLERR,"No impropers allowed with this atom style");
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atom->improper_per_atom = force->inumeric(FLERR,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal create_box command");
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force->special_extra = force->inumeric(FLERR,arg[iarg+1]);
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atom->maxspecial += force->special_extra;
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iarg += 2;
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} else error->all(FLERR,"Illegal create_box command");
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}
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// problem setup using info from header
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// deallocate/grow insures any extra settings are used for topology arrays
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// necessary in case no create_atoms is performed
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update->ntimestep = 0;
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atom->allocate_type_arrays();
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atom->deallocate_topology();
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atom->avec->grow(1);
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domain->print_box("Created ");
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domain->set_initial_box();
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domain->set_global_box();
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comm->set_proc_grid();
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domain->set_local_box();
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}
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