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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@690 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-27 20:57:28 +00:00
parent e0b6093b6f
commit 6627332568
7 changed files with 98 additions and 6 deletions
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src/change_box.cpp Normal file
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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 "string"
#include "change_box.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "output.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{ORTHO,TRICLINIC};
/* ---------------------------------------------------------------------- */
ChangeBox::ChangeBox(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
void ChangeBox::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all("Change_box command before simulation box is defined");
if (narg != 1) error->all("Illegal change_box command");
int style;
if (strcmp(arg[0],"ortho") == 0) style = ORTHO;
else if (strcmp(arg[0],"triclinic") == 0) style = TRICLINIC;
if (style == ORTHO && domain->triclinic == 0)
error->all("Change_box operation is invalid");
if (style == TRICLINIC && domain->triclinic == 1)
error->all("Change_box operation is invalid");
if (style == ORTHO &&
(domain->xy != 0.0 || domain->yz != 0.0 || domain->xz != 0.0))
error->all("Cannot change box to orthogonal when tilt is non-zero");
if (output->ndump)
error->all("Cannot change box with dumps defined");
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->no_change_box)
error->all("Cannot change box with certain fixes defined");
if (style == ORTHO) domain->triclinic = 0;
else domain->triclinic = 1;
domain->xy = domain->yz = domain->xz = 0.0;
domain->set_global_box();
if (style == TRICLINIC) domain->set_lamda_box();
domain->set_local_box();
}