forked from lijiext/lammps
327 lines
9.0 KiB
C++
327 lines
9.0 KiB
C++
/* ----------------------------------------------------------------------
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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 <cstring>
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#include <cstdlib>
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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 "modify.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 "input.h"
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#include "variable.h"
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#include "error.h"
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#include "force.h"
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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),
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xstr(NULL), ystr(NULL), zstr(NULL), idregion(NULL)
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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 = NULL;
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if (strstr(arg[3],"v_") == arg[3]) {
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int n = strlen(&arg[3][2]) + 1;
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xstr = new char[n];
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strcpy(xstr,&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 = force->numeric(FLERR,arg[3]);
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xstyle = CONSTANT;
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}
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if (strstr(arg[4],"v_") == arg[4]) {
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int n = strlen(&arg[4][2]) + 1;
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ystr = new char[n];
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strcpy(ystr,&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 = force->numeric(FLERR,arg[4]);
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ystyle = CONSTANT;
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}
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if (strstr(arg[5],"v_") == arg[5]) {
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int n = strlen(&arg[5][2]) + 1;
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zstr = new char[n];
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strcpy(zstr,&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 = force->numeric(FLERR,arg[5]);
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zstyle = CONSTANT;
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}
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// optional args
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iregion = -1;
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idregion = NULL;
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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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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1)
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error->all(FLERR,"Region ID for fix aveforce does not exist");
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int n = strlen(arg[iarg+1]) + 1;
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idregion = new char[n];
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strcpy(idregion,arg[iarg+1]);
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iarg += 2;
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} else error->all(FLERR,"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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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)
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error->all(FLERR,"Variable name for fix aveforce does not exist");
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if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
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else 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)
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error->all(FLERR,"Variable name for fix aveforce does not exist");
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if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
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else 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)
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error->all(FLERR,"Variable name for fix aveforce does not exist");
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if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
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else 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 (iregion >= 0) {
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iregion = domain->find_region(idregion);
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if (iregion == -1)
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error->all(FLERR,"Region ID for fix aveforce does not exist");
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}
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if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL) varflag = EQUAL;
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else varflag = CONSTANT;
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if (strstr(update->integrate_style,"respa")) {
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
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else 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 (strstr(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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((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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// update region if necessary
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Region *region = NULL;
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if (iregion >= 0) {
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region = domain->regions[iregion];
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region->prematch();
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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 (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) post_force(vflag);
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else {
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Region *region = NULL;
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if (iregion >= 0) {
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region = domain->regions[iregion];
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region->prematch();
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}
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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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