C++ Compute类代码示例

void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int nlocal,
                          const int newton_pair, const double evdwl, const double ecoul,
                          const double fpair, const double delx, const double dely,
                          const double delz, ThrData * const thr)
{

  if (pair->eflag_either)
    e_tally_thr(pair, i, j, nlocal, newton_pair, evdwl, ecoul, thr);

  if (pair->vflag_either) {
    double v[6];
    v[0] = delx*delx*fpair;
    v[1] = dely*dely*fpair;
    v[2] = delz*delz*fpair;
    v[3] = delx*dely*fpair;
    v[4] = delx*delz*fpair;
    v[5] = dely*delz*fpair;

    v_tally_thr(pair, i, j, nlocal, newton_pair, v, thr);
  }

  if (pair->num_tally_compute > 0) {
    // ev_tally callbacks are not thread safe and thus have to be protected
#if defined(_OPENMP)
#pragma omp critical
#endif
    for (int k=0; k < pair->num_tally_compute; ++k) {
      Compute *c = pair->list_tally_compute[k];
      c->pair_tally_callback(i, j, nlocal, newton_pair,
                             evdwl, ecoul, fpair, delx, dely, delz);
    }
  }
}

int FixAveTime::column_length(int dynamic)
{
  int m,length,lengthone;

  // determine nrows for static values

  if (!dynamic) {
    length = 0;
    for (int i = 0; i < nvalues; i++) {
      if (varlen[i]) continue;
      if (which[i] == COMPUTE) {
        int icompute = modify->find_compute(ids[i]);
        if (argindex[i] == 0)
          lengthone = modify->compute[icompute]->size_vector;
        else lengthone = modify->compute[icompute]->size_array_rows;
      } else if (which[i] == FIX) {
        int ifix = modify->find_fix(ids[i]);
        if (argindex[i] == 0) lengthone = modify->fix[ifix]->size_vector;
        else lengthone = modify->fix[ifix]->size_array_rows;
      } else if (which[i] == VARIABLE) {
        // variables are always varlen = 1, so dynamic
      } 
      if (length == 0) length = lengthone;
      else if (lengthone != length)
        error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
    }
  }

  // determine new nrows for dynamic values
  // either all must be the same
  // or must match other static values
  // don't need to check if not MODE = VECTOR, just invoke lock_length()

  if (dynamic) {
    length = 0;
    for (int i = 0; i < nvalues; i++) {
      if (varlen[i] == 0) continue;
      m = value2index[i];
      if (which[i] == COMPUTE) {
        Compute *compute = modify->compute[m];
        lengthone = compute->lock_length();
      } else if (which[i] == VARIABLE) {
        double *varvec;
        lengthone = input->variable->compute_vector(m,&varvec);
      }
      if (mode == SCALAR) continue;
      if (all_variable_length) {
        if (length == 0) length = lengthone;
        else if (lengthone != length)
          error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
      } else {
        if (lengthone != nrows)
          error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
      }
    }
  }

  return length;
}

int _tmain(int argc, _TCHAR* argv[])
{
	Compute *compute = new Compute("Zad10.txt");
	compute->GiveResult();
	delete compute;
	std::cin.get();
	return 0;
}

void ComputeSlice::extract_one(int m, double *vec, int stride)
{
  int i,j;

  // invoke the appropriate compute if needed

  if (which[m] == COMPUTE) {
    Compute *compute = modify->compute[value2index[m]];

    if (argindex[m] == 0) {
      if (!(compute->invoked_flag & INVOKED_VECTOR)) {
	compute->compute_vector();
	compute->invoked_flag |= INVOKED_VECTOR;
      }
      double *cvector = compute->vector;
      j = 0;
      for (i = nstart; i < nstop; i += nskip) {
	vec[j] = cvector[i-1];
	j += stride;
      }
      
    } else {
      if (!(compute->invoked_flag & INVOKED_ARRAY)) {
	compute->compute_array();
	compute->invoked_flag |= INVOKED_ARRAY;
      }
      double **carray = compute->array;
      int icol = argindex[m]-1;
      j = 0;
      for (i = nstart; i < nstop; i += nskip) {
	vec[j] = carray[i-1][icol];
	j += stride;
      }
    }

  // access fix fields, check if fix frequency is a match
    
  } else if (which[m] == FIX) {
    if (update->ntimestep % modify->fix[value2index[m]]->global_freq)
      error->all(FLERR,"Fix used in compute slice not computed at compatible time");
    Fix *fix = modify->fix[value2index[m]];

    if (argindex[m] == 0) {
      j = 0;
      for (i = nstart; i < nstop; i += nskip) {
	vec[j] = fix->compute_vector(i-1);
	j += stride;
      }
    } else {
      int icol = argindex[m]-1;
      j = 0;
      for (i = nstart; i < nstop; i += nskip) {
	vec[j] = fix->compute_array(i-1,icol);
	j += stride;
      }
    }
  }
}

void ComputeAtomMolecule::compute_one(int m)
{
  int vidx = value2index[m];
  int aidx = argindex[m];

  // invoke compute if not previously invoked

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

    if (!(compute->invoked_flag & INVOKED_PERATOM)) {
      compute->compute_peratom();
      compute->invoked_flag |= INVOKED_PERATOM;
    }

    if (aidx == 0) {
      peratom = compute->vector_atom;
      nstride = 1;
    } else {
      if (compute->array_atom) peratom = &compute->array_atom[0][aidx-1];
      else peratom = NULL;
      nstride = compute->size_array_cols;
    }

  // access fix fields, check if fix frequency is a match

  } else if (which[m] == FIX) {
    if (update->ntimestep % modify->fix[vidx]->peratom_freq)
      error->all(FLERR,"Fix used in compute atom/molecule not computed "
                 "at compatible time");
    Fix *fix = modify->fix[vidx];

    if (aidx == 0) {
      peratom = fix->vector_atom;
      nstride = 1;
    } else {
      peratom = &fix->array_atom[0][aidx-1];
      nstride = fix->size_array_cols;
    }

  // evaluate atom-style variable

  } else if (which[m] == VARIABLE) {
    if (atom->nlocal > maxatom) {
      maxatom = atom->nmax;
      memory->destroy(scratch);
      memory->create(scratch,maxatom,"atom/molecule:scratch");
      peratom = scratch;
    }

    input->variable->compute_atom(vidx,igroup,peratom,1,0);
    nstride = 1;
  }
}

shared_ptr<LinkedActionList> ProgramHandler::runCompiler(const shared_ptr<LinkedTokenList>& tokenList, const bool printCompiledList)
{
	Compute compute;
	shared_ptr<LinkedActionList> compiledList = compute.computeCompile(tokenList);

	if (printCompiledList)
	{
		compiledList->printList();
	}

	return compiledList;
}

void Compute::sendC() {
    int indexY = thisIndex.y;
    for(int j=0; j<num_chare_y; j++) {
        if(j != indexY) {
            // use a local pointer for chares on the same processor
            Compute *c = compute(thisIndex.x, j, thisIndex.z).ckLocal();
            if(c != NULL)
                c->receiveC(&C[j*subBlockDimXy*blockDimZ], subBlockDimXy * blockDimZ, 1);
            else
                compute(thisIndex.x, j, thisIndex.z).receiveC(&C[j*subBlockDimXy*blockDimZ], subBlockDimXy * blockDimZ, 1);
        }
    }
}

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;
}

void Compute::sendA() {
  int indexZ = thisIndex.z;

  for(int k=0; k<num_chare_z; k++)
    if(k != indexZ) {
#if USE_CKDIRECT
      CkDirect_put(&sHandles[num_chare_x + num_chare_y + k]);
#else
      // use a local pointer for chares on the same processor
      Compute* c = compute(thisIndex.x, thisIndex.y, k).ckLocal();
      if(c != NULL)
	c->receiveA(indexZ, &A[indexZ*subBlockDimXz*blockDimY], subBlockDimXz * blockDimY);
      else
	compute(thisIndex.x, thisIndex.y, k).receiveA(indexZ, &A[indexZ*subBlockDimXz*blockDimY], subBlockDimXz * blockDimY);
#endif
    }
}

    EBTStatus ComputeTask::update(Agent* pAgent, EBTStatus childStatus) {
        BEHAVIAC_ASSERT(childStatus == BT_RUNNING);

        EBTStatus result = BT_SUCCESS;

        BEHAVIAC_ASSERT(Compute::DynamicCast(this->GetNode()));
        Compute* pComputeNode = (Compute*)(this->GetNode());

        //bool bValid = Compute::EvaluteCompute(pAgent, pComputeNode->m_typeName, pComputeNode->m_opl, pComputeNode->m_opr1, pComputeNode->m_opr1_m,
        //    pComputeNode->m_operator, pComputeNode->m_opr2, pComputeNode->m_opr2_m);
        if (pComputeNode->m_opl != NULL) {
            pComputeNode->m_opl->Compute(pAgent, pComputeNode->m_opr1, pComputeNode->m_opr2, pComputeNode->m_operator);
        } else {
            result = pComputeNode->update_impl(pAgent, childStatus);
        }

        return result;
    }

AllResults compute(Compute& comp) {
  comp.compute();
  unsigned natoms = comp.get_natoms();
  AllResults res;
  res.energy = comp.get_energy();
  for (unsigned dim = 0; dim < 6; ++dim) {
    res.virial(dim) = comp.get_virial()(dim);
    res.virial_from_dEdr(dim) = comp.get_virial_from_dEdr()(dim);
  }
  for (unsigned i = 0; i < natoms; ++i) {
    res.particle_energy.push_back(comp.get_energy(i));
    for (unsigned dim = 0; dim < 3; ++dim) {
      res.force.push_back(comp.get_force(i, dim));
    }
    res.particle_virial.push_back(comp.get_virial(i));
  }
  return move(res);
}

void FixAveTime::invoke_scalar(bigint ntimestep)
{
  int i,m;
  double scalar;

  // zero if first sample within single Nfreq epoch
  // NOTE: doc this
  // are not checking for returned length, just initialize it
  // check for exceeding length is done below

  if (irepeat == 0) {
    if (any_variable_length) {
      modify->clearstep_compute();
      column_length(1);
      modify->addstep_compute(ntimestep+nevery);
      modify->addstep_compute(ntimestep+nfreq);
    }
    for (i = 0; i < nvalues; i++) vector[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];

    // invoke compute if not previously invoked

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

      if (argindex[i] == 0) {
        if (!(compute->invoked_flag & INVOKED_SCALAR)) {
          compute->compute_scalar();
          compute->invoked_flag |= INVOKED_SCALAR;
        }
        scalar = compute->scalar;
      } else {
        if (!(compute->invoked_flag & INVOKED_VECTOR)) {
          compute->compute_vector();
          compute->invoked_flag |= INVOKED_VECTOR;
        }

        // insure no out-of-range access to variable-length compute vector

        if (varlen[i] && compute->size_vector < argindex[i]) scalar = 0.0;
        else scalar = compute->vector[argindex[i]-1];
      }

    // access fix fields, guaranteed to be ready

    } else if (which[i] == FIX) {
      if (argindex[i] == 0)
        scalar = modify->fix[m]->compute_scalar();
      else
        scalar = modify->fix[m]->compute_vector(argindex[i]-1);

    // evaluate equal-style variable

    } else if (which[i] == VARIABLE)
      scalar = input->variable->compute_equal(m);

    // add value to vector or just set directly if offcol is set

    if (offcol[i]) vector[i] = scalar;
    else vector[i] += scalar;
  }

  // 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);

  // average the final result for the Nfreq timestep

  double repeat = nrepeat;
  for (i = 0; i < nvalues; i++)
    if (offcol[i] == 0) vector[i] /= repeat;

  // 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) {
    for (i = 0; i < nvalues; i++) vector_total[i] = vector[i];
    norm = 1;

  } else if (ave == RUNNING) {
    for (i = 0; i < nvalues; i++) vector_total[i] += vector[i];
//.........这里部分代码省略.........

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

  // skip if not step which requires doing something

  bigint ntimestep = update->ntimestep;
  if (ntimestep != nvalid) return;

  // zero if first step

  int nlocal = atom->nlocal;

  if (irepeat == 0)
    for (i = 0; i < nlocal; i++)
      for (m = 0; m < nvalues; m++)
        array[i][m] = 0.0;

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

  modify->clearstep_compute();

  int *mask = atom->mask;

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

    if (which[m] == X) {
      double **x = atom->x;
      for (i = 0; i < nlocal; i++)
        if (mask[i] & groupbit) array[i][m] += x[i][j];

    } else if (which[m] == V) {
      double **v = atom->v;
      for (i = 0; i < nlocal; i++)
        if (mask[i] & groupbit) array[i][m] += v[i][j];

    } else if (which[m] == F) {
      double **f = atom->f;
      for (i = 0; i < nlocal; i++)
        if (mask[i] & groupbit) array[i][m] += f[i][j];

    // invoke compute if not previously invoked

    } else if (which[m] == COMPUTE) {
      Compute *compute = modify->compute[n];
      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
        compute->compute_peratom();
        compute->invoked_flag |= INVOKED_PERATOM;
      }

      if (j == 0) {
        double *compute_vector = compute->vector_atom;
        for (i = 0; i < nlocal; i++)
          if (mask[i] & groupbit) array[i][m] += compute_vector[i];
      } else {
        int jm1 = j - 1;
        double **compute_array = compute->array_atom;
        for (i = 0; i < nlocal; i++)
          if (mask[i] & groupbit) array[i][m] += compute_array[i][jm1];
      }

    // access fix fields, guaranteed to be ready

    } else if (which[m] == FIX) {
      if (j == 0) {
        double *fix_vector = modify->fix[n]->vector_atom;
        for (i = 0; i < nlocal; i++)
          if (mask[i] & groupbit) array[i][m] += fix_vector[i];
      } else {
        int jm1 = j - 1;
        double **fix_array = modify->fix[n]->array_atom;
        for (i = 0; i < nlocal; i++)
          if (mask[i] & groupbit) array[i][m] += fix_array[i][jm1];
      }

    // evaluate atom-style variable
    // final argument = 1 sums result to array

    } else if (which[m] == VARIABLE && array)
      input->variable->compute_atom(n,igroup,&array[0][m],nvalues,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+peratom_freq - (nrepeat-1)*nevery;
  modify->addstep_compute(nvalid);

  // average the final result for the Nfreq timestep
//.........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.........

void Compute::callBackRcvdC(void *arg) {
  Compute *obj = (Compute *)arg;
  obj->countC++;
  if(obj->countC == num_chare_y)
    obj->thisProxy(obj->thisIndex.x, obj->thisIndex.y, obj->thisIndex.z).receiveC();
}