BondBoost.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 "Matter.h"
#include "Parameters.h"
 
#include <vector>
 
#include "Eigen.h"
#include "EonLogger.h"
 
namespace eonc {

class BondBoost {
 
public:
  BondBoost(Matter *matt, const Parameters &params);
  ~BondBoost(); 
 
  void initialize();
  void advance();
  double boost();
  [[nodiscard]] long scheduleStep() const { return nReg; }
 
private:
  long rmdSteps() const;
  Matrix<double, Eigen::Dynamic, 1> Rmdsteps();
  long BondSelect();
  double Booststeps();
  long nAtoms{0}; 
  Matter *matter{
      nullptr}; 
  const Parameters &parameters; 
  std::vector<long> BAList;
  std::vector<long> RAList;
  std::vector<long> TABAList;
  std::vector<long> BBAList;
  std::vector<double> Epsr_Q;
  Matrix<double, Eigen::Dynamic, 1>
      TABLList; // EquilibriumTaggedAtomInvolvedBondLengthList;
  Matrix<double, Eigen::Dynamic, 1> EBBLList; // EquilibriumBoostBondLengthList
  Matrix<double, Eigen::Dynamic, 1> CBBLList; // CurrentBoostBondLengthList
  long nBAs{0};
  long nRAs{0};
  long nTABs{0};
  long nReg{0};
  long nBBs{0};
  eonc::log::Scoped log;
};
 
class Hyperdynamics {
public:
  //            static const string NONE;
  //            static const string BOND_BOOST;
  static const char NONE[];
  static const char BOND_BOOST[];
};
 
} // namespace eonc
 
using eonc::BondBoost;
using eonc::Hyperdynamics;