Ejemplo n.º 1
0
void *lammps_extract_fix(void *ptr, char *id, int style, int type,
			 int i, int j)
{
  LAMMPS *lmp = (LAMMPS *) ptr;

  int ifix = lmp->modify->find_fix(id);
  if (ifix < 0) return NULL;
  Fix *fix = lmp->modify->fix[ifix];

  if (style == 0) {
    double *dptr = (double *) malloc(sizeof(double));
    if (type == 0) {
      if (!fix->scalar_flag) return NULL;
      *dptr = fix->compute_scalar();
      return (void *) dptr;
    }
    if (type == 1) {
      if (!fix->vector_flag) return NULL;
      *dptr = fix->compute_vector(i);
      return (void *) dptr;
    }
    if (type == 2) {
      if (!fix->array_flag) return NULL;
      *dptr = fix->compute_array(i,j);
      return (void *) dptr;
    }
  }

  if (style == 1) {
    if (!fix->peratom_flag) return NULL;
    if (type == 1) return (void *) fix->vector_atom;
    if (type == 2) return (void *) fix->array_atom;
  }

  if (style == 2) {
    if (!fix->local_flag) return NULL;
    if (type == 1) return (void *) fix->vector_local;
    if (type == 2) return (void *) fix->array_local;
  }

  return NULL;
}
Ejemplo n.º 2
0
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

    } else if (which[i] == FIX) {

      Fix *fix = modify->fix[m];

      if (kind == GLOBAL && mode == SCALAR) {
        if (j == 0) bin_one(fix->compute_scalar());
        else bin_one(fix->compute_vector(j-1));

      } else if (kind == GLOBAL && mode == VECTOR) {
        if (j == 0) {
          int n = fix->size_vector;
          for (i = 0; i < n; i++) bin_one(fix->compute_vector(i));
        } else {
          int n = fix->size_vector;
          for (i = 0; i < n; i++) bin_one(fix->compute_array(i,j-1));
        }

      } else if (kind == PERATOM) {
        if (j == 0) bin_atoms(fix->vector_atom,1);
        else if (fix->array_atom)
          bin_atoms(fix->array_atom[j-1],fix->size_peratom_cols);

      } else if (kind == LOCAL) {
        if (j == 0) bin_vector(fix->size_local_rows,fix->vector_local,1);
        else if (fix->array_local)
          bin_vector(fix->size_local_rows,&fix->array_local[0][j-1],
                     fix->size_local_cols);
      }

      // evaluate equal-style variable

    } else if (which[i] == VARIABLE && kind == GLOBAL) {
      bin_one(input->variable->compute_equal(m));

    } else if (which[i] == VARIABLE && kind == PERATOM) {
      if (atom->nlocal > maxatom) {
        memory->destroy(vector);
        maxatom = atom->nmax;
        memory->create(vector,maxatom,"ave/histo:vector");
      }
      input->variable->compute_atom(m,igroup,vector,1,0);
      bin_atoms(vector,1);
    }
  }

  // done if irepeat < nrepeat
  // else reset irepeat and nvalid

  irepeat++;
  if (irepeat < nrepeat) {
    nvalid += nevery;
    modify->addstep_compute(nvalid);
    return;
  }

  irepeat = 0;
  nvalid = ntimestep + nfreq - (nrepeat-1)*nevery;
  modify->addstep_compute(nvalid);

  // merge histogram stats across procs if necessary

  if (kind == PERATOM || kind == LOCAL) {
    MPI_Allreduce(stats,stats_all,2,MPI_DOUBLE,MPI_SUM,world);
    MPI_Allreduce(&stats[2],&stats_all[2],1,MPI_DOUBLE,MPI_MIN,world);
    MPI_Allreduce(&stats[3],&stats_all[3],1,MPI_DOUBLE,MPI_MAX,world);
    MPI_Allreduce(bin,bin_all,nbins,MPI_DOUBLE,MPI_SUM,world);

    stats[0] = stats_all[0];
    stats[1] = stats_all[1];
    stats[2] = stats_all[2];
    stats[3] = stats_all[3];
    for (i = 0; i < nbins; i++) bin[i] = bin_all[i];
  }

  // if ave = ONE, only single Nfreq timestep value is needed
  // if ave = RUNNING, combine with all previous Nfreq timestep values
  // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values

  if (ave == ONE) {
    stats_total[0] = stats[0];
    stats_total[1] = stats[1];
    stats_total[2] = stats[2];
    stats_total[3] = stats[3];
    for (i = 0; i < nbins; i++) bin_total[i] = bin[i];

  } else if (ave == RUNNING) {
    stats_total[0] += stats[0];
    stats_total[1] += stats[1];
    stats_total[2] = MIN(stats_total[2],stats[2]);
    stats_total[3] = MAX(stats_total[3],stats[3]);
    for (i = 0; i < nbins; i++) bin_total[i] += bin[i];

  } else if (ave == WINDOW) {
    stats_total[0] += stats[0];
    if (window_limit) stats_total[0] -= stats_list[iwindow][0];
    stats_list[iwindow][0] = stats[0];
    stats_total[1] += stats[1];
    if (window_limit) stats_total[1] -= stats_list[iwindow][1];
    stats_list[iwindow][1] = stats[1];

    if (window_limit) m = nwindow;
    else m = iwindow+1;

    stats_list[iwindow][2] = stats[2];
    stats_total[2] = stats_list[0][2];
    for (i = 1; i < m; i++)
      stats_total[2] = MIN(stats_total[2],stats_list[i][2]);
    stats_list[iwindow][3] = stats[3];
    stats_total[3] = stats_list[0][3];
    for (i = 1; i < m; i++)
      stats_total[3] = MAX(stats_total[3],stats_list[i][3]);

    for (i = 0; i < nbins; i++) {
      bin_total[i] += bin[i];
      if (window_limit) bin_total[i] -= bin_list[iwindow][i];
      bin_list[iwindow][i] = bin[i];
    }

    iwindow++;
    if (iwindow == nwindow) {
      iwindow = 0;
      window_limit = 1;
    }
  }

  // output result to file

  if (fp && me == 0) {
    if (overwrite) fseek(fp,filepos,SEEK_SET);
    fprintf(fp,BIGINT_FORMAT " %d %g %g %g %g\n",ntimestep,nbins,
            stats_total[0],stats_total[1],stats_total[2],stats_total[3]);
    if (stats_total[0] != 0.0)
      for (i = 0; i < nbins; i++)
        fprintf(fp,"%d %g %g %g\n",
                i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]);
    else
      for (i = 0; i < nbins; i++)
        fprintf(fp,"%d %g %g %g\n",i+1,coord[i],0.0,0.0);
    fflush(fp);
    if (overwrite) {
      long fileend = ftell(fp);
      ftruncate(fileno(fp),fileend);
    }
  }
}