BaseAccumulator.hpp

/*
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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#ifndef OPENMD_UTILS_BASEACCUMULATOR_HPP
#define OPENMD_UTILS_BASEACCUMULATOR_HPP
 
#include <iostream>
#include <string>
#include <typeindex>
#include <vector>
 
#include "math/SquareMatrix3.hpp"
#include "math/Vector3.hpp"
#include "nonbonded/NonBondedInteraction.hpp"
#include "utils/simError.h"
 
namespace OpenMD::Utils {
 
  enum class DataHandling { Average, Last, Max, Min, Total };
  enum class ErrorHandling { CI95, StdDev, Variance };
 
  class BaseAccumulator {
  public:
    virtual ~BaseAccumulator() = default;
 
    // Each desired type must have a add() function defined here and a matching
    // Accumulator specialization
    virtual void add(RealType)                     = 0;
    virtual void add(const std::vector<RealType>&) = 0;
    virtual void add(const Vector3d&)              = 0;
    virtual void add(const potVec&)                = 0;
    virtual void add(const Mat3x3d&)               = 0;
 
    virtual std::type_index getType() const = 0;
 
    virtual std::size_t getCount() const = 0;
 
    virtual void writeData(
        std::ostream& stream, const std::string& errorMessage,
        DataHandling dataHandling = DataHandling::Average) const = 0;
 
    virtual void writeErrorBars(
        std::ostream& stream, const std::string& errorMessage,
        ErrorHandling errorHandling = ErrorHandling::CI95) const = 0;
 
  protected:
    void accumulatorFunctionCallMismatch() const {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "The accumulator used and the function called did not\n"
               "\tmatch type parameters.");
      painCave.isFatal = 1;
      simError();
    }
  };
}  // namespace OpenMD::Utils
 
#endif