C++ Compute::compute_local方法代码示例

void *lammps_extract_compute(void *ptr, char *id, int style, int type)
{
  LAMMPS *lmp = (LAMMPS *) ptr;

  int icompute = lmp->modify->find_compute(id);
  if (icompute < 0) return NULL;
  Compute *compute = lmp->modify->compute[icompute];

  if (style == 0) {
    if (type == 0) {
      if (!compute->scalar_flag) return NULL;
      if (compute->invoked_scalar != lmp->update->ntimestep)
        compute->compute_scalar();
      return (void *) &compute->scalar;
    }
    if (type == 1) {
      if (!compute->vector_flag) return NULL;
      if (compute->invoked_vector != lmp->update->ntimestep)
        compute->compute_vector();
      return (void *) compute->vector;
    }
    if (type == 2) {
      if (!compute->array_flag) return NULL;
      if (compute->invoked_array != lmp->update->ntimestep)
        compute->compute_array();
      return (void *) compute->array;
    }
  }

  if (style == 1) {
    if (!compute->peratom_flag) return NULL;
    if (type == 1) {
      if (compute->invoked_peratom != lmp->update->ntimestep)
        compute->compute_peratom();
      return (void *) compute->vector_atom;
    }
    if (type == 2) {
      if (compute->invoked_peratom != lmp->update->ntimestep)
        compute->compute_peratom();
      return (void *) compute->array_atom;
    }
  }

  if (style == 2) {
    if (!compute->local_flag) return NULL;
    if (type == 1) {
      if (compute->invoked_local != lmp->update->ntimestep)
        compute->compute_local();
      return (void *) compute->vector_local;
    }
    if (type == 2) {
      if (compute->invoked_local != lmp->update->ntimestep)
        compute->compute_local();
      return (void *) compute->array_local;
    }
  }

  return NULL;
}

double ComputeReduceRegion::compute_one(int m, int flag)
{
  int i;

  Region *region = domain->regions[iregion];
  region->prematch();

  // invoke the appropriate attribute,compute,fix,variable
  // compute scalar quantity by summing over atom scalars
  // only include atoms in group

  index = -1;
  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  int n = value2index[m];
  int j = argindex[m];

  double one;
  if (mode == SUM) one = 0.0;
  else if (mode == MINN) one = BIG;
  else if (mode == MAXX) one = -BIG;
  else if (mode == AVE) one = 0.0;

  if (which[m] == X) {
    if (flag < 0) {
      for (i = 0; i < nlocal; i++)
        if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
          combine(one,x[i][j],i);
    } else one = x[flag][j];
  } else if (which[m] == V) {
    double **v = atom->v;
    if (flag < 0) {
      for (i = 0; i < nlocal; i++)
        if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
          combine(one,v[i][j],i);
    } else one = v[flag][j];
  } else if (which[m] == F) {
    double **f = atom->f;
    if (flag < 0) {
      for (i = 0; i < nlocal; i++)
        if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
          combine(one,f[i][j],i);
    } else one = f[flag][j];

  // invoke compute if not previously invoked

  } else if (which[m] == COMPUTE) {
    Compute *compute = modify->compute[n];

    if (flavor[m] == PERATOM) {
      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
        compute->compute_peratom();
        compute->invoked_flag |= INVOKED_PERATOM;
      }

      if (j == 0) {
        double *compute_vector = compute->vector_atom;
        int n = nlocal;
        if (flag < 0) {
          for (i = 0; i < n; i++)
            if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
              combine(one,compute_vector[i],i);
        } else one = compute_vector[flag];
      } else {
        double **compute_array = compute->array_atom;
        int n = nlocal;
        int jm1 = j - 1;
        if (flag < 0) {
          for (i = 0; i < n; i++)
            if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
              combine(one,compute_array[i][jm1],i);
        } else one = compute_array[flag][jm1];
      }

    } else if (flavor[m] == LOCAL) {
      if (!(compute->invoked_flag & INVOKED_LOCAL)) {
        compute->compute_local();
        compute->invoked_flag |= INVOKED_LOCAL;
      }

      if (j == 0) {
        double *compute_vector = compute->vector_local;
        int n = compute->size_local_rows;
        if (flag < 0)
          for (i = 0; i < n; i++)
            combine(one,compute_vector[i],i);
        else one = compute_vector[flag];
      } else {
        double **compute_array = compute->array_local;
        int n = compute->size_local_rows;
        int jm1 = j - 1;
        if (flag < 0)
          for (i = 0; i < n; i++)
            combine(one,compute_array[i][jm1],i);
        else one = compute_array[flag][jm1];
      }
    }

//.........这里部分代码省略.........

void FixAveHisto::end_of_step()
{
  int i,j,m;

  // skip if not step which requires doing something
  // error check if timestep was reset in an invalid manner

  bigint ntimestep = update->ntimestep;
  if (ntimestep < nvalid_last || ntimestep > nvalid) 
    error->all(FLERR,"Invalid timestep reset for fix ave/histo");
  if (ntimestep != nvalid) return;
  nvalid_last = nvalid;

  // zero if first step

  if (irepeat == 0) {
    stats[0] = stats[1] = 0.0;
    stats[2] = BIG;
    stats[3] = -BIG;
    for (i = 0; i < nbins; i++) bin[i] = 0.0;
  }

  // accumulate results of computes,fixes,variables to local copy
  // compute/fix/variable may invoke computes so wrap with clear/add

  modify->clearstep_compute();

  for (i = 0; i < nvalues; i++) {
    m = value2index[i];
    j = argindex[i];

    // atom attributes

    if (which[i] == X)
      bin_atoms(&atom->x[0][j],3);
    else if (which[i] == V)
      bin_atoms(&atom->v[0][j],3);
    else if (which[i] == F)
      bin_atoms(&atom->f[0][j],3);

    // invoke compute if not previously invoked

    if (which[i] == COMPUTE) {
      Compute *compute = modify->compute[m];

      if (kind == GLOBAL && mode == SCALAR) {
        if (j == 0) {
          if (!(compute->invoked_flag & INVOKED_SCALAR)) {
            compute->compute_scalar();
            compute->invoked_flag |= INVOKED_SCALAR;
          }
          bin_one(compute->scalar);
        } else {
          if (!(compute->invoked_flag & INVOKED_VECTOR)) {
            compute->compute_vector();
            compute->invoked_flag |= INVOKED_VECTOR;
          }
          bin_one(compute->vector[j-1]);
        }
      } else if (kind == GLOBAL && mode == VECTOR) {
        if (j == 0) {
          if (!(compute->invoked_flag & INVOKED_VECTOR)) {
            compute->compute_vector();
            compute->invoked_flag |= INVOKED_VECTOR;
          }
          bin_vector(compute->size_vector,compute->vector,1);
        } else {
          if (!(compute->invoked_flag & INVOKED_ARRAY)) {
            compute->compute_array();
            compute->invoked_flag |= INVOKED_ARRAY;
          }
          if (compute->array)
            bin_vector(compute->size_array_rows,&compute->array[0][j-1],
                       compute->size_array_cols);
        }

      } else if (kind == PERATOM) {
        if (!(compute->invoked_flag & INVOKED_PERATOM)) {
          compute->compute_peratom();
          compute->invoked_flag |= INVOKED_PERATOM;
        }
        if (j == 0)
          bin_atoms(compute->vector_atom,1);
        else if (compute->array_atom)
          bin_atoms(&compute->array_atom[0][j-1],compute->size_peratom_cols);

      } else if (kind == LOCAL) {
        if (!(compute->invoked_flag & INVOKED_LOCAL)) {
          compute->compute_local();
          compute->invoked_flag |= INVOKED_LOCAL;
        }
        if (j == 0)
          bin_vector(compute->size_local_rows,compute->vector_local,1);
        else if (compute->array_local)
          bin_vector(compute->size_local_rows,&compute->array_local[0][j-1],
                     compute->size_local_cols);
      }

      // access fix fields, guaranteed to be ready

//.........这里部分代码省略.........