git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3531 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/fix_aveforce.cpp
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226
src/fix_aveforce.cpp
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/* ----------------------------------------------------------------------
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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 "mpi.h"
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#include "string.h"
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#include "stdlib.h"
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#include "fix_aveforce.h"
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#include "atom.h"
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#include "update.h"
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#include "domain.h"
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#include "region.h"
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#include "respa.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg < 6) error->all("Illegal fix aveforce command");
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vector_flag = 1;
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size_vector = 3;
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global_freq = 1;
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extvector = 1;
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xflag = yflag = zflag = 1;
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if (strcmp(arg[3],"NULL") == 0) xflag = 0;
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else xvalue = atof(arg[3]);
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if (strcmp(arg[4],"NULL") == 0) yflag = 0;
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else yvalue = atof(arg[4]);
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if (strcmp(arg[5],"NULL") == 0) zflag = 0;
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else zvalue = atof(arg[5]);
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// optional args
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iregion = -1;
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int iarg = 6;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"region") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix aveforce command");
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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1) error->all("Fix aveforce region ID does not exist");
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iarg += 2;
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} else error->all("Illegal fix aveforce command");
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}
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foriginal_all[0] = foriginal_all[1] =
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foriginal_all[2] = foriginal_all[3] = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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int FixAveForce::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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mask |= POST_FORCE_RESPA;
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mask |= MIN_POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixAveForce::init()
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{
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if (strcmp(update->integrate_style,"respa") == 0)
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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}
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/* ---------------------------------------------------------------------- */
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void FixAveForce::setup(int vflag)
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{
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if (strcmp(update->integrate_style,"verlet") == 0)
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post_force(vflag);
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else
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for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
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((Respa *) update->integrate)->copy_flevel_f(ilevel);
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post_force_respa(vflag,ilevel,0);
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((Respa *) update->integrate)->copy_f_flevel(ilevel);
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixAveForce::min_setup(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixAveForce::post_force(int vflag)
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{
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// sum forces on participating atoms
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double **x = atom->x;
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double **f = atom->f;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double foriginal[4];
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foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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foriginal[0] += f[i][0];
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foriginal[1] += f[i][1];
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foriginal[2] += f[i][2];
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foriginal[3] += 1.0;
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}
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// average the force on participating atoms
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// add in requested amount
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MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
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int ncount = static_cast<int> (foriginal_all[3]);
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if (ncount == 0) return;
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double fave[3];
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fave[0] = foriginal_all[0]/ncount + xvalue;
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fave[1] = foriginal_all[1]/ncount + yvalue;
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fave[2] = foriginal_all[2]/ncount + zvalue;
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// set force of all participating atoms to same value
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// only for active dimensions
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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if (xflag) f[i][0] = fave[0];
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if (yflag) f[i][1] = fave[1];
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if (zflag) f[i][2] = fave[2];
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixAveForce::post_force_respa(int vflag, int ilevel, int iloop)
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{
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// ave + extra force on outermost level
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// just ave on inner levels
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if (ilevel == nlevels_respa-1) post_force(vflag);
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else {
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double **x = atom->x;
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double **f = atom->f;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double foriginal[4];
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foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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foriginal[0] += f[i][0];
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foriginal[1] += f[i][1];
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foriginal[2] += f[i][2];
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foriginal[3] += 1.0;
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}
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MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
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int ncount = static_cast<int> (foriginal_all[3]);
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if (ncount == 0) return;
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double fave[3];
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fave[0] = foriginal_all[0]/ncount;
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fave[1] = foriginal_all[1]/ncount;
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fave[2] = foriginal_all[2]/ncount;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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if (xflag) f[i][0] = fave[0];
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if (yflag) f[i][1] = fave[1];
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if (zflag) f[i][2] = fave[2];
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixAveForce::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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/* ----------------------------------------------------------------------
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return components of total force on fix group before force was changed
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------------------------------------------------------------------------- */
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double FixAveForce::compute_vector(int n)
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{
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return foriginal_all[n];
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}
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