EigenmodeStrategy.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 "ImprovedDimer.h"
#include "LowestEigenmode.h"
#include <memory>
 
namespace eonc {
 
class Matter;
class Parameters;
class Potential;

using EigenmodeStrategy = LowestEigenmode;
 
std::shared_ptr<LowestEigenmode>
buildEigenmodeStrategy(std::shared_ptr<Matter> matter, const Parameters &params,
                       std::shared_ptr<Potential> pot);
 
inline void eigenmodeCompute(LowestEigenmode &s, std::shared_ptr<Matter> matter,
                             AtomMatrix direction) {
  s.compute(matter, direction);
}
 
inline double eigenmodeGetEigenvalue(LowestEigenmode &s) {
  return s.getEigenvalue();
}
 
inline AtomMatrix eigenmodeGetEigenvector(LowestEigenmode &s) {
  return s.getEigenvector();
}
 
inline ImprovedDimer *asImprovedDimer(LowestEigenmode &s) {
  return dynamic_cast<ImprovedDimer *>(&s);
}
 
inline long eigenmodeTotalForceCalls(LowestEigenmode &s) {
  return s.totalForceCalls;
}
 
inline double eigenmodeStatsTorque(LowestEigenmode &s) { return s.statsTorque; }
 
inline double eigenmodeStatsAngle(LowestEigenmode &s) { return s.statsAngle; }
 
inline long eigenmodeStatsRotations(LowestEigenmode &s) {
  return s.statsRotations;
}
 
inline long eigenmodeTotalIterations(LowestEigenmode &s) {
  return s.totalIterations;
}
 
} // namespace eonc