mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13286 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
c3b10e024b
commit
66b96690ae
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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 "string.h"
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#include "compute_angmom_chunk.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 "compute_chunk_atom.h"
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#include "domain.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 4) error->all(FLERR,"Illegal compute angmom/chunk command");
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array_flag = 1;
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size_array_cols = 3;
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size_array_rows = 0;
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size_array_rows_variable = 1;
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extarray = 0;
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// ID of compute chunk/atom
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int n = strlen(arg[3]) + 1;
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idchunk = new char[n];
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strcpy(idchunk,arg[3]);
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init();
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// chunk-based data
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nchunk = 1;
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maxchunk = 0;
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massproc = masstotal = NULL;
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com = comall = NULL;
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angmom = angmomall = NULL;
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allocate();
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}
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/* ---------------------------------------------------------------------- */
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ComputeAngmomChunk::~ComputeAngmomChunk()
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{
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delete [] idchunk;
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memory->destroy(massproc);
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memory->destroy(masstotal);
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memory->destroy(com);
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memory->destroy(comall);
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memory->destroy(angmom);
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memory->destroy(angmomall);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeAngmomChunk::init()
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{
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int icompute = modify->find_compute(idchunk);
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if (icompute < 0)
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error->all(FLERR,"Chunk/atom compute does not exist for "
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"compute angmom/chunk");
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cchunk = (ComputeChunkAtom *) modify->compute[icompute];
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if (strcmp(cchunk->style,"chunk/atom") != 0)
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error->all(FLERR,"Compute angmom/chunk does not use chunk/atom compute");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeAngmomChunk::compute_array()
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{
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int i,index;
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double dx,dy,dz,massone;
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double unwrap[3];
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invoked_array = update->ntimestep;
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// compute chunk/atom assigns atoms to chunk IDs
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// extract ichunk index vector from compute
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// ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
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nchunk = cchunk->setup_chunks();
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cchunk->compute_ichunk();
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int *ichunk = cchunk->ichunk;
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if (nchunk > maxchunk) allocate();
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size_array_rows = nchunk;
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// zero local per-chunk values
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for (int i = 0; i < nchunk; i++) {
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massproc[i] = 0.0;
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com[i][0] = com[i][1] = com[i][2] = 0.0;
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angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0;
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}
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// compute COM for each chunk
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double **x = atom->x;
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int *mask = atom->mask;
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int *type = atom->type;
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imageint *image = atom->image;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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index = ichunk[i]-1;
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if (index < 0) continue;
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if (rmass) massone = rmass[i];
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else massone = mass[type[i]];
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domain->unmap(x[i],image[i],unwrap);
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massproc[index] += massone;
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com[index][0] += unwrap[0] * massone;
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com[index][1] += unwrap[1] * massone;
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com[index][2] += unwrap[2] * massone;
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}
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MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
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MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
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for (int i = 0; i < nchunk; i++) {
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comall[i][0] /= masstotal[i];
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comall[i][1] /= masstotal[i];
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comall[i][2] /= masstotal[i];
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}
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// compute angmom for each chunk
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double **v = atom->v;
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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index = ichunk[i]-1;
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if (index < 0) continue;
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domain->unmap(x[i],image[i],unwrap);
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dx = unwrap[0] - comall[index][0];
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dy = unwrap[1] - comall[index][1];
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dz = unwrap[2] - comall[index][2];
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if (rmass) massone = rmass[i];
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else massone = mass[type[i]];
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angmom[i][0] += massone * (dy*v[i][2] - dz*v[i][1]);
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angmom[i][1] += massone * (dz*v[i][0] - dx*v[i][2]);
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angmom[i][2] += massone * (dx*v[i][1] - dy*v[i][0]);
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}
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MPI_Allreduce(&angmom[0][0],&angmomall[0][0],3*nchunk,
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MPI_DOUBLE,MPI_SUM,world);
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}
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/* ----------------------------------------------------------------------
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lock methods: called by fix ave/time
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these methods insure vector/array size is locked for Nfreq epoch
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by passing lock info along to compute chunk/atom
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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increment lock counter
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------------------------------------------------------------------------- */
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void ComputeAngmomChunk::lock_enable()
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{
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cchunk->lockcount++;
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}
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/* ----------------------------------------------------------------------
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decrement lock counter in compute chunk/atom, it if still exists
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------------------------------------------------------------------------- */
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void ComputeAngmomChunk::lock_disable()
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{
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int icompute = modify->find_compute(idchunk);
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if (icompute >= 0) {
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cchunk = (ComputeChunkAtom *) modify->compute[icompute];
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cchunk->lockcount--;
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}
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}
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/* ----------------------------------------------------------------------
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calculate and return # of chunks = length of vector/array
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------------------------------------------------------------------------- */
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int ComputeAngmomChunk::lock_length()
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{
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nchunk = cchunk->setup_chunks();
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return nchunk;
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}
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/* ----------------------------------------------------------------------
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set the lock from startstep to stopstep
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------------------------------------------------------------------------- */
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void ComputeAngmomChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
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{
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cchunk->lock(fixptr,startstep,stopstep);
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}
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/* ----------------------------------------------------------------------
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unset the lock
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------------------------------------------------------------------------- */
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void ComputeAngmomChunk::unlock(Fix *fixptr)
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{
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cchunk->unlock(fixptr);
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}
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/* ----------------------------------------------------------------------
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free and reallocate per-chunk arrays
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------------------------------------------------------------------------- */
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void ComputeAngmomChunk::allocate()
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{
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memory->destroy(massproc);
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memory->destroy(masstotal);
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memory->destroy(com);
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memory->destroy(comall);
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memory->destroy(angmom);
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memory->destroy(angmomall);
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maxchunk = nchunk;
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memory->create(massproc,maxchunk,"angmom/chunk:massproc");
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memory->create(masstotal,maxchunk,"angmom/chunk:masstotal");
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memory->create(com,maxchunk,3,"angmom/chunk:com");
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memory->create(comall,maxchunk,3,"angmom/chunk:comall");
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memory->create(angmom,maxchunk,3,"angmom/chunk:angmom");
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memory->create(angmomall,maxchunk,3,"angmom/chunk:angmomall");
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array = angmomall;
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}
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/* ----------------------------------------------------------------------
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memory usage of local data
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------------------------------------------------------------------------- */
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double ComputeAngmomChunk::memory_usage()
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{
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double bytes = (bigint) maxchunk * 2 * sizeof(double);
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bytes += (bigint) maxchunk * 2*3 * sizeof(double);
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bytes += (bigint) maxchunk * 2*3 * sizeof(double);
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return bytes;
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}
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@ -0,0 +1,75 @@
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/* -*- 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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#ifdef COMPUTE_CLASS
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ComputeStyle(angmom/chunk,ComputeAngmomChunk)
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#else
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#ifndef LMP_COMPUTE_ANGMOM_CHUNK_H
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#define LMP_COMPUTE_ANGMOM_CHUNK_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeAngmomChunk : public Compute {
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public:
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ComputeAngmomChunk(class LAMMPS *, int, char **);
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~ComputeAngmomChunk();
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void init();
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void compute_array();
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void lock_enable();
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void lock_disable();
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int lock_length();
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void lock(class Fix *, bigint, bigint);
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void unlock(class Fix *);
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double memory_usage();
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private:
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int nchunk,maxchunk;
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char *idchunk;
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class ComputeChunkAtom *cchunk;
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double *massproc,*masstotal;
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double **com,**comall;
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double **angmom,**angmomall;
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void allocate();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Chunk/atom compute does not exist for compute angmom/chunk
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Self-explanatory.
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E: Compute angmom/chunk does not use chunk/atom compute
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The style of the specified compute is not chunk/atom.
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*/
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@ -0,0 +1,333 @@
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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 "string.h"
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#include "compute_omega_chunk.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 "compute_chunk_atom.h"
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#include "domain.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeOmegaChunk::ComputeOmegaChunk(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 4) error->all(FLERR,"Illegal compute omega/chunk command");
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array_flag = 1;
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size_array_cols = 3;
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size_array_rows = 0;
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size_array_rows_variable = 1;
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extarray = 0;
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// ID of compute chunk/atom
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int n = strlen(arg[3]) + 1;
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idchunk = new char[n];
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strcpy(idchunk,arg[3]);
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init();
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// chunk-based data
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nchunk = 1;
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maxchunk = 0;
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massproc = masstotal = NULL;
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com = comall = NULL;
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angmom = angmomall = NULL;
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allocate();
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}
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/* ---------------------------------------------------------------------- */
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ComputeOmegaChunk::~ComputeOmegaChunk()
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{
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delete [] idchunk;
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memory->destroy(massproc);
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memory->destroy(masstotal);
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memory->destroy(com);
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memory->destroy(comall);
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memory->destroy(angmom);
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memory->destroy(angmomall);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeOmegaChunk::init()
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{
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int icompute = modify->find_compute(idchunk);
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if (icompute < 0)
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error->all(FLERR,"Chunk/atom compute does not exist for "
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"compute omega/chunk");
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cchunk = (ComputeChunkAtom *) modify->compute[icompute];
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if (strcmp(cchunk->style,"chunk/atom") != 0)
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error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeOmegaChunk::compute_array()
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{
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int i,j,index;
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double dx,dy,dz,massone;
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double unwrap[3];
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invoked_array = update->ntimestep;
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// compute chunk/atom assigns atoms to chunk IDs
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// extract ichunk index vector from compute
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// ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
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nchunk = cchunk->setup_chunks();
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cchunk->compute_ichunk();
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int *ichunk = cchunk->ichunk;
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if (nchunk > maxchunk) allocate();
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size_array_rows = nchunk;
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// zero local per-chunk values
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for (int i = 0; i < nchunk; i++) {
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massproc[i] = 0.0;
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com[i][0] = com[i][1] = com[i][2] = 0.0;
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for (j = 0; j < 6; j++) inertia[i][j] = 0.0;
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angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0;
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omega[i][0] = omega[i][1] = omega[i][2] = 0.0;
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}
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// compute COM for each chunk
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double **x = atom->x;
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int *mask = atom->mask;
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int *type = atom->type;
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imageint *image = atom->image;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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index = ichunk[i]-1;
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if (index < 0) continue;
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if (rmass) massone = rmass[i];
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else massone = mass[type[i]];
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domain->unmap(x[i],image[i],unwrap);
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massproc[index] += massone;
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com[index][0] += unwrap[0] * massone;
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com[index][1] += unwrap[1] * massone;
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com[index][2] += unwrap[2] * massone;
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}
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MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
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MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
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for (int i = 0; i < nchunk; i++) {
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comall[i][0] /= masstotal[i];
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comall[i][1] /= masstotal[i];
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comall[i][2] /= masstotal[i];
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}
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// compute inertia tensor for each chunk
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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index = ichunk[i]-1;
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if (index < 0) continue;
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if (rmass) massone = rmass[i];
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else massone = mass[type[i]];
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domain->unmap(x[i],image[i],unwrap);
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dx = unwrap[0] - comall[index][0];
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dy = unwrap[1] - comall[index][1];
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dz = unwrap[2] - comall[index][2];
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inertia[index][0] += massone * (dy*dy + dz*dz);
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inertia[index][1] += massone * (dx*dx + dz*dz);
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inertia[index][2] += massone * (dx*dx + dy*dy);
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inertia[index][3] -= massone * dx*dy;
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inertia[index][4] -= massone * dy*dz;
|
||||
inertia[index][5] -= massone * dx*dz;
|
||||
}
|
||||
|
||||
MPI_Allreduce(&inertia[0][0],&inertiaall[0][0],6*nchunk,
|
||||
MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
// compute angmom for each chunk
|
||||
|
||||
double **v = atom->v;
|
||||
|
||||
for (i = 0; i < nlocal; i++)
|
||||
if (mask[i] & groupbit) {
|
||||
index = ichunk[i]-1;
|
||||
if (index < 0) continue;
|
||||
domain->unmap(x[i],image[i],unwrap);
|
||||
dx = unwrap[0] - comall[index][0];
|
||||
dy = unwrap[1] - comall[index][1];
|
||||
dz = unwrap[2] - comall[index][2];
|
||||
if (rmass) massone = rmass[i];
|
||||
else massone = mass[type[i]];
|
||||
angmom[i][0] += massone * (dy*v[i][2] - dz*v[i][1]);
|
||||
angmom[i][1] += massone * (dz*v[i][0] - dx*v[i][2]);
|
||||
angmom[i][2] += massone * (dx*v[i][1] - dy*v[i][0]);
|
||||
}
|
||||
|
||||
MPI_Allreduce(&angmom[0][0],&angmomall[0][0],3*nchunk,
|
||||
MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
// compute omega for each chunk from L = Iw, inverting I to solve for w
|
||||
|
||||
double ione[3][3],inverse[3][3];
|
||||
|
||||
for (i = 0; i < nchunk; i++) {
|
||||
ione[0][0] = inertiaall[i][0];
|
||||
ione[1][1] = inertiaall[i][1];
|
||||
ione[2][2] = inertiaall[i][2];
|
||||
ione[0][1] = inertiaall[i][3];
|
||||
ione[1][2] = inertiaall[i][4];
|
||||
ione[0][2] = inertiaall[i][5];
|
||||
ione[1][0] = ione[0][1];
|
||||
ione[2][1] = ione[1][2];
|
||||
ione[2][0] = ione[0][2];
|
||||
|
||||
inverse[0][0] = ione[1][1]*ione[2][2] - ione[1][2]*ione[2][1];
|
||||
inverse[0][1] = -(ione[0][1]*ione[2][2] - ione[0][2]*ione[2][1]);
|
||||
inverse[0][2] = ione[0][1]*ione[1][2] - ione[0][2]*ione[1][1];
|
||||
|
||||
inverse[1][0] = -(ione[1][0]*ione[2][2] - ione[1][2]*ione[2][0]);
|
||||
inverse[1][1] = ione[0][0]*ione[2][2] - ione[0][2]*ione[2][0];
|
||||
inverse[1][2] = -(ione[0][0]*ione[1][2] - ione[0][2]*ione[1][0]);
|
||||
|
||||
inverse[2][0] = ione[1][0]*ione[2][1] - ione[1][1]*ione[2][0];
|
||||
inverse[2][1] = -(ione[0][0]*ione[2][1] - ione[0][1]*ione[2][0]);
|
||||
inverse[2][2] = ione[0][0]*ione[1][1] - ione[0][1]*ione[1][0];
|
||||
|
||||
double determinant = ione[0][0]*ione[1][1]*ione[2][2] +
|
||||
ione[0][1]*ione[1][2]*ione[2][0] + ione[0][2]*ione[1][0]*ione[2][1] -
|
||||
ione[0][0]*ione[1][2]*ione[2][1] - ione[0][1]*ione[1][0]*ione[2][2] -
|
||||
ione[2][0]*ione[1][1]*ione[0][2];
|
||||
|
||||
if (determinant > 0.0)
|
||||
for (int i = 0; i < 3; i++)
|
||||
for (int j = 0; j < 3; j++)
|
||||
inverse[i][j] /= determinant;
|
||||
|
||||
omega[i][0] = inverse[0][0]*angmom[i][0] + inverse[0][1]*angmom[i][1] +
|
||||
inverse[0][2]*angmom[i][2];
|
||||
omega[i][1] = inverse[1][0]*angmom[i][0] + inverse[1][1]*angmom[i][1] +
|
||||
inverse[1][2]*angmom[i][2];
|
||||
omega[i][2] = inverse[2][0]*angmom[i][0] + inverse[2][1]*angmom[i][1] +
|
||||
inverse[2][2]*angmom[i][2];
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
lock methods: called by fix ave/time
|
||||
these methods insure vector/array size is locked for Nfreq epoch
|
||||
by passing lock info along to compute chunk/atom
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
increment lock counter
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputeOmegaChunk::lock_enable()
|
||||
{
|
||||
cchunk->lockcount++;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
decrement lock counter in compute chunk/atom, it if still exists
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputeOmegaChunk::lock_disable()
|
||||
{
|
||||
int icompute = modify->find_compute(idchunk);
|
||||
if (icompute >= 0) {
|
||||
cchunk = (ComputeChunkAtom *) modify->compute[icompute];
|
||||
cchunk->lockcount--;
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
calculate and return # of chunks = length of vector/array
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
int ComputeOmegaChunk::lock_length()
|
||||
{
|
||||
nchunk = cchunk->setup_chunks();
|
||||
return nchunk;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set the lock from startstep to stopstep
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputeOmegaChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
|
||||
{
|
||||
cchunk->lock(fixptr,startstep,stopstep);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
unset the lock
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputeOmegaChunk::unlock(Fix *fixptr)
|
||||
{
|
||||
cchunk->unlock(fixptr);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
free and reallocate per-chunk arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputeOmegaChunk::allocate()
|
||||
{
|
||||
memory->destroy(massproc);
|
||||
memory->destroy(masstotal);
|
||||
memory->destroy(com);
|
||||
memory->destroy(comall);
|
||||
memory->destroy(inertia);
|
||||
memory->destroy(inertiaall);
|
||||
memory->destroy(angmom);
|
||||
memory->destroy(angmomall);
|
||||
memory->destroy(omega);
|
||||
maxchunk = nchunk;
|
||||
memory->create(massproc,maxchunk,"omega/chunk:massproc");
|
||||
memory->create(masstotal,maxchunk,"omega/chunk:masstotal");
|
||||
memory->create(com,maxchunk,3,"omega/chunk:com");
|
||||
memory->create(comall,maxchunk,3,"omega/chunk:comall");
|
||||
memory->create(inertia,maxchunk,6,"omega/chunk:inertia");
|
||||
memory->create(inertiaall,maxchunk,6,"omega/chunk:inertiaall");
|
||||
memory->create(angmom,maxchunk,3,"omega/chunk:angmom");
|
||||
memory->create(angmomall,maxchunk,3,"omega/chunk:angmomall");
|
||||
memory->create(omega,maxchunk,3,"omega/chunk:omega");
|
||||
array = omega;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
memory usage of local data
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double ComputeOmegaChunk::memory_usage()
|
||||
{
|
||||
double bytes = (bigint) maxchunk * 2 * sizeof(double);
|
||||
bytes += (bigint) maxchunk * 2*3 * sizeof(double);
|
||||
bytes += (bigint) maxchunk * 2*6 * sizeof(double);
|
||||
bytes += (bigint) maxchunk * 2*3 * sizeof(double);
|
||||
bytes += (bigint) maxchunk * 3 * sizeof(double);
|
||||
return bytes;
|
||||
}
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
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(omega/chunk,ComputeOmegaChunk)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_COMPUTE_OMEGA_CHUNK_H
|
||||
#define LMP_COMPUTE_OMEGA_CHUNK_H
|
||||
|
||||
#include "compute.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ComputeOmegaChunk : public Compute {
|
||||
public:
|
||||
ComputeOmegaChunk(class LAMMPS *, int, char **);
|
||||
~ComputeOmegaChunk();
|
||||
void init();
|
||||
void compute_array();
|
||||
|
||||
void lock_enable();
|
||||
void lock_disable();
|
||||
int lock_length();
|
||||
void lock(class Fix *, bigint, bigint);
|
||||
void unlock(class Fix *);
|
||||
|
||||
double memory_usage();
|
||||
|
||||
private:
|
||||
int nchunk,maxchunk;
|
||||
char *idchunk;
|
||||
class ComputeChunkAtom *cchunk;
|
||||
|
||||
double *massproc,*masstotal;
|
||||
double **com,**comall;
|
||||
double **inertia,**inertiaall;
|
||||
double **angmom,**angmomall;
|
||||
double **omega;
|
||||
|
||||
void allocate();
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#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.
|
||||
|
||||
E: Chunk/atom compute does not exist for compute omega/chunk
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Compute omega/chunk does not use chunk/atom compute
|
||||
|
||||
The style of the specified compute is not chunk/atom.
|
||||
|
||||
*/
|
||||
|
|
@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
|
|||
ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) :
|
||||
Compute(lmp, narg, arg)
|
||||
{
|
||||
if (narg != 4) error->all(FLERR,"Illegal compute inertia/chunk command");
|
||||
if (narg != 4) error->all(FLERR,"Illegal compute torque/chunk command");
|
||||
|
||||
array_flag = 1;
|
||||
size_array_cols = 3;
|
||||
|
|
@ -235,8 +235,8 @@ void ComputeTorqueChunk::allocate()
|
|||
memory->create(masstotal,maxchunk,"torque/chunk:masstotal");
|
||||
memory->create(com,maxchunk,3,"torque/chunk:com");
|
||||
memory->create(comall,maxchunk,3,"torque/chunk:comall");
|
||||
memory->create(torque,maxchunk,6,"torque/chunk:torque");
|
||||
memory->create(torqueall,maxchunk,6,"torque/chunk:torqueall");
|
||||
memory->create(torque,maxchunk,3,"torque/chunk:torque");
|
||||
memory->create(torqueall,maxchunk,3,"torque/chunk:torqueall");
|
||||
array = torqueall;
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue