ExtPot.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
 
#include "eon/Potential.h"
 
#include <filesystem>
#include <string>
 
class ExtPot : public eonc::Potential {
 
public:
  ExtPot(const eonc::Parameters &p);
  ~ExtPot();
  void cleanMemory(void);
  void force(long N, const double *R, const int *atomicNrs, double *F,
             double *U, double *variance, const double *box) override;
  [[nodiscard]] bool isThreadSafe() const noexcept override { return false; }
  [[nodiscard]] bool needsPerImageInstance() const noexcept override {
    return true;
  }
  [[nodiscard]] unsigned layoutFlags() const noexcept override {
    return static_cast<unsigned>(eonc::Potential::PotLayout::Subprocess) |
           static_cast<unsigned>(
               eonc::Potential::PotLayout::NeedsWorkingDirectory);
  }
 
private:
  void passToSystem(long N, const double *R, const int *atomicNrs,
                    const double *box);
  void recieveFromSystem(long N, double *F, double *U);
  void prepareExchangeDir();
  // Owned by value: the Parameters this was built from may go out of scope
  // long before the potential does.
  std::string eon_extpot_path;
  std::filesystem::path exchangeDir;
  bool retainExchangeDir{false};
};