312 lines
8.8 KiB
C++
312 lines
8.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 "fix_aveforce.h"
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#include "atom.h"
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#include "domain.h"
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#include "error.h"
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#include "input.h"
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#include "modify.h"
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#include "region.h"
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#include "respa.h"
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#include "update.h"
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#include "variable.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace FixConst;
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enum { NONE, CONSTANT, EQUAL };
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/* ---------------------------------------------------------------------- */
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FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), idregion(nullptr),
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region(nullptr)
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{
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if (narg < 6) error->all(FLERR, "Illegal fix aveforce command");
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dynamic_group_allow = 1;
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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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respa_level_support = 1;
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ilevel_respa = nlevels_respa = 0;
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xstr = ystr = zstr = nullptr;
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if (utils::strmatch(arg[3], "^v_")) {
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xstr = utils::strdup(arg[3] + 2);
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} else if (strcmp(arg[3], "NULL") == 0) {
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xstyle = NONE;
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} else {
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xvalue = utils::numeric(FLERR, arg[3], false, lmp);
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xstyle = CONSTANT;
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}
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if (utils::strmatch(arg[4], "^v_")) {
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ystr = utils::strdup(arg[4] + 2);
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} else if (strcmp(arg[4], "NULL") == 0) {
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ystyle = NONE;
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} else {
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yvalue = utils::numeric(FLERR, arg[4], false, lmp);
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ystyle = CONSTANT;
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}
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if (utils::strmatch(arg[5], "^v_")) {
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zstr = utils::strdup(arg[5] + 2);
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} else if (strcmp(arg[5], "NULL") == 0) {
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zstyle = NONE;
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} else {
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zvalue = utils::numeric(FLERR, arg[5], false, lmp);
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zstyle = CONSTANT;
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}
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// optional args
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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(FLERR, "Illegal fix aveforce command");
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region = domain->get_region_by_id(arg[iarg + 1]);
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if (!region) error->all(FLERR, "Region {} for fix aveforce does not exist", arg[iarg + 1]);
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idregion = utils::strdup(arg[iarg + 1]);
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iarg += 2;
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} else
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error->all(FLERR, "Illegal fix aveforce command");
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}
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foriginal_all[0] = foriginal_all[1] = foriginal_all[2] = foriginal_all[3] = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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FixAveForce::~FixAveForce()
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{
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delete[] xstr;
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delete[] ystr;
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delete[] zstr;
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delete[] idregion;
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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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// check variables
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if (xstr) {
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xvar = input->variable->find(xstr);
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if (xvar < 0) error->all(FLERR, "Variable name for fix aveforce does not exist");
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if (input->variable->equalstyle(xvar))
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xstyle = EQUAL;
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else
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error->all(FLERR, "Variable for fix aveforce is invalid style");
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}
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if (ystr) {
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yvar = input->variable->find(ystr);
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if (yvar < 0) error->all(FLERR, "Variable name for fix aveforce does not exist");
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if (input->variable->equalstyle(yvar))
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ystyle = EQUAL;
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else
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error->all(FLERR, "Variable for fix aveforce is invalid style");
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}
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if (zstr) {
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zvar = input->variable->find(zstr);
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if (zvar < 0) error->all(FLERR, "Variable name for fix aveforce does not exist");
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if (input->variable->equalstyle(zvar))
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zstyle = EQUAL;
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else
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error->all(FLERR, "Variable for fix aveforce is invalid style");
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}
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// set index and check validity of region
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if (idregion) {
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region = domain->get_region_by_id(idregion);
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if (!region) error->all(FLERR, "Region {} for fix aveforce does not exist", idregion);
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}
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if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL)
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varflag = EQUAL;
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else
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varflag = CONSTANT;
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if (utils::strmatch(update->integrate_style, "^respa")) {
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nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
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if (respa_level >= 0)
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ilevel_respa = MIN(respa_level, nlevels_respa - 1);
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else
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ilevel_respa = nlevels_respa - 1;
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}
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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 (utils::strmatch(update->integrate_style, "^verlet"))
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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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(dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
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post_force_respa(vflag, ilevel, 0);
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(dynamic_cast<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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// update region if necessary
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if (region) region->prematch();
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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 (region && !region->match(x[i][0], x[i][1], x[i][2])) 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, computed via variable evaluation if necessary
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// wrap variable evaluation with clear/add
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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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if (varflag == EQUAL) {
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modify->clearstep_compute();
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if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
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if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
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if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
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modify->addstep_compute(update->ntimestep + 1);
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}
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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 (region && !region->match(x[i][0], x[i][1], x[i][2])) continue;
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if (xstyle) f[i][0] = fave[0];
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if (ystyle) f[i][1] = fave[1];
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if (zstyle) 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 selected RESPA level
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// just ave on all other levels
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if (ilevel == ilevel_respa) {
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post_force(vflag);
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} else {
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if (region) region->prematch();
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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 (region && !region->match(x[i][0], x[i][1], x[i][2])) 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 (region && !region->match(x[i][0], x[i][1], x[i][2])) continue;
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if (xstyle) f[i][0] = fave[0];
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if (ystyle) f[i][1] = fave[1];
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if (zstyle) 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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