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lammps/src/MISC/fix_oneway.cpp
a2b4a794d9a2lammm-master-deprecated

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fix_oneway.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (ICTP, Italy)
------------------------------------------------------------------------- */
#include <string.h>
#include "fix_oneway.h"
#include "atom.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "region.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{NONE=-1,X=0,Y=1,Z=2,XYZMASK=3,MINUS=4,PLUS=0};
/* ---------------------------------------------------------------------- */
FixOneWay::FixOneWay(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
{
direction = NONE;
regionidx = 0;
regionstr = NULL;
if (narg < 6) error->all(FLERR,"Illegal fix oneway command");
nevery = force->inumeric(FLERR,arg[3]);
if (nevery < 1) error->all(FLERR,"Illegal fix oneway command");
int len = strlen(arg[4]);
regionstr = new char[len+1];
strcpy(regionstr,arg[4]);
if (strcmp(arg[5], "x") == 0) direction = X|PLUS;
if (strcmp(arg[5], "X") == 0) direction = X|PLUS;
if (strcmp(arg[5], "y") == 0) direction = Y|PLUS;
if (strcmp(arg[5], "Y") == 0) direction = Y|PLUS;
if (strcmp(arg[5], "z") == 0) direction = Z|PLUS;
if (strcmp(arg[5], "Z") == 0) direction = Z|PLUS;
if (strcmp(arg[5],"-x") == 0) direction = X|MINUS;
if (strcmp(arg[5],"-X") == 0) direction = X|MINUS;
if (strcmp(arg[5],"-y") == 0) direction = Y|MINUS;
if (strcmp(arg[5],"-Y") == 0) direction = Y|MINUS;
if (strcmp(arg[5],"-z") == 0) direction = Z|MINUS;
if (strcmp(arg[5],"-Z") == 0) direction = Z|MINUS;
global_freq = nevery;
}
/* ---------------------------------------------------------------------- */
FixOneWay::~FixOneWay()
{
if (regionstr) delete[] regionstr;
}
/* ---------------------------------------------------------------------- */
int FixOneWay::setmask()
{
return END_OF_STEP;
}
/* ---------------------------------------------------------------------- */
void FixOneWay::init()
{
regionidx = domain->find_region(regionstr);
if (regionidx < 0)
error->all(FLERR,"Region for fix oneway does not exist");
}
/* ---------------------------------------------------------------------- */
void FixOneWay::end_of_step()
{
Region *region = domain->regions[regionidx];
region->prematch();
const int idx = direction & XYZMASK;
const double * const * const x = atom->x;
double * const * const v = atom->v;
const int *mask = atom->mask;
const int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; ++i) {
if ((mask[i] & groupbit) && region->match(x[i][0],x[i][1],x[i][2])) {
if (direction & MINUS) {
if (v[i][idx] > 0.0) v[i][idx] = -v[i][idx];
} else {
if (v[i][idx] < 0.0) v[i][idx] = -v[i][idx];
}
}
}
}
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