Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F85151201
fix_freeze.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Sep 27, 03:18
Size
3 KB
Mime Type
text/x-c
Expires
Sun, Sep 29, 03:18 (2 d)
Engine
blob
Format
Raw Data
Handle
21107377
Attached To
rLAMMPS lammps
fix_freeze.cpp
View Options
/* ----------------------------------------------------------------------
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.h"
#include "fix_freeze.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "respa.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixFreeze::FixFreeze(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Illegal fix freeze command");
if (!atom->torque_flag)
error->all(FLERR,"Fix freeze requires atom attribute torque");
vector_flag = 1;
size_vector = 3;
global_freq = 1;
extvector = 1;
force_flag = 0;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
}
/* ---------------------------------------------------------------------- */
int FixFreeze::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= POST_FORCE_RESPA;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixFreeze::init()
{
// error if more than one freeze fix
// because accessed by pair style granular and fix gran/diag
int count = 0;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"freeze") == 0) count++;
if (count > 1) error->all(FLERR,"More than one fix freeze");
}
/* ---------------------------------------------------------------------- */
void FixFreeze::setup(int vflag)
{
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
int nlevels_respa = ((Respa *) update->integrate)->nlevels;
for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
((Respa *) update->integrate)->copy_flevel_f(ilevel);
post_force_respa(vflag,ilevel,0);
((Respa *) update->integrate)->copy_f_flevel(ilevel);
}
}
}
/* ---------------------------------------------------------------------- */
void FixFreeze::post_force(int vflag)
{
double **f = atom->f;
double **torque = atom->torque;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
force_flag = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += f[i][2];
f[i][0] = 0.0;
f[i][1] = 0.0;
f[i][2] = 0.0;
torque[i][0] = 0.0;
torque[i][1] = 0.0;
torque[i][2] = 0.0;
}
}
/* ---------------------------------------------------------------------- */
void FixFreeze::post_force_respa(int vflag, int ilevel, int iloop)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double FixFreeze::compute_vector(int n)
{
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return foriginal_all[n];
}
Event Timeline
Log In to Comment