eeca24f30d
- remove unused variables - add parenthesis, when assignment is used as truth value - some minor bugfixes
120 lines
3.2 KiB
C++
120 lines
3.2 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 "stdio.h"
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#include "string.h"
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#include "fix_meso_stationary.h"
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#include "math.h"
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#include "stdlib.h"
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#include "string.h"
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#include "atom.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "update.h"
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#include "integrate.h"
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#include "respa.h"
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#include "memory.h"
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#include "error.h"
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#include "pair.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixMesoStationary::FixMesoStationary(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg) {
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if ((atom->e_flag != 1) || (atom->rho_flag != 1))
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error->all(FLERR,
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"fix meso/stationary command requires atom_style with both energy and density, e.g. meso");
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if (narg != 3)
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error->all(FLERR,"Illegal number of arguments for fix meso/stationary command");
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time_integrate = 0;
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}
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/* ---------------------------------------------------------------------- */
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int FixMesoStationary::setmask() {
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int mask = 0;
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mask |= INITIAL_INTEGRATE;
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mask |= FINAL_INTEGRATE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixMesoStationary::init() {
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dtv = update->dt;
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dtf = 0.5 * update->dt * force->ftm2v;
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}
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/* ----------------------------------------------------------------------
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allow for both per-type and per-atom mass
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------------------------------------------------------------------------- */
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void FixMesoStationary::initial_integrate(int vflag) {
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double *rho = atom->rho;
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double *drho = atom->drho;
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double *e = atom->e;
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double *de = atom->de;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int i;
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if (igroup == atom->firstgroup)
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nlocal = atom->nfirst;
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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e[i] += dtf * de[i]; // half-step update of particle internal energy
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rho[i] += dtf * drho[i]; // ... and density
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixMesoStationary::final_integrate() {
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double *e = atom->e;
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double *de = atom->de;
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double *rho = atom->rho;
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double *drho = atom->drho;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup)
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nlocal = atom->nfirst;
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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e[i] += dtf * de[i];
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rho[i] += dtf * drho[i];
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixMesoStationary::reset_dt() {
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dtv = update->dt;
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dtf = 0.5 * update->dt * force->ftm2v;
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}
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