diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp new file mode 100644 index 0000000000..c058a5eb58 --- /dev/null +++ b/src/compute_erotate_sphere_atom.cpp @@ -0,0 +1,110 @@ +/* ---------------------------------------------------------------------- + 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 "compute_erotate_sphere_atom.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define INERTIA 0.4 // moment of inertia prefactor for sphere + +/* ---------------------------------------------------------------------- */ + +ComputeErotateSphereAtom:: +ComputeErotateSphereAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg != 3) + error->all(FLERR,"Illegal compute erotate/sphere//atom command"); + + peratom_flag = 1; + size_peratom_cols = 0; + + // error check + + if (!atom->sphere_flag) + error->all(FLERR,"Compute erotate/sphere/atom requires atom style sphere"); + + nmax = 0; + erot = NULL; +} + +/* ---------------------------------------------------------------------- */ + +ComputeErotateSphereAtom::~ComputeErotateSphereAtom() +{ + memory->destroy(erot); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeErotateSphereAtom::init() +{ + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"erotate/sphere/atom") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute erotate/sphere/atom"); + + pfactor = 0.5 * force->mvv2e * INERTIA; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeErotateSphereAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow erot array if necessary + + if (atom->nlocal > nmax) { + memory->destroy(erot); + nmax = atom->nmax; + memory->create(erot,nmax,"erotate/sphere/atom:erot"); + vector_atom = erot; + } + + // compute rotational kinetic energy for each atom in group + // point particles will have erot = 0.0, due to radius = 0.0 + + double **omega = atom->omega; + double *radius = atom->radius; + double *rmass = atom->rmass; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + erot[i] = (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] + + omega[i][2]*omega[i][2]) * radius[i]*radius[i]*rmass[i]; + erot[i] *= pfactor; + } else erot[i] = 0.0; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeErotateSphereAtom::memory_usage() +{ + double bytes = nmax * sizeof(double); + return bytes; +} diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h new file mode 100644 index 0000000000..b7c775ae11 --- /dev/null +++ b/src/compute_erotate_sphere_atom.h @@ -0,0 +1,58 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(erotate/sphere/atom,ComputeErotateSphereAtom) + +#else + +#ifndef LMP_COMPUTE_EROTATE_SPHERE_ATOM_H +#define LMP_COMPUTE_EROTATE_SPHERE_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeErotateSphereAtom : public Compute { + public: + ComputeErotateSphereAtom(class LAMMPS *, int, char **); + ~ComputeErotateSphereAtom(); + void init(); + void compute_peratom(); + double memory_usage(); + + private: + int nmax; + double pfactor; + double *erot; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +W: More than one compute erorate/sphere/atom + +It is not efficient to use compute erorate/sphere/atom more than once. + +*/