NEBProjection.cpp

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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
*/
#include "eon/NEBProjection.h"
#include "eon/NEBForceProjection.h"
 
namespace eonc::neb {
 
AtomMatrix PlainEB::project(const ImageForceData &d) const {
  return d.springResult.forceSpring + d.force;
}
 
AtomMatrix NEB_Projection::project(const ImageForceData &d) const {
  AtomMatrix fPerp = eonc::neb::forcePerp(d.force, d.tangent);
  return d.springResult.forceSpringPar + fPerp;
}
 
AtomMatrix DNEB_Projection::project(const ImageForceData &d) const {
  AtomMatrix fPerp = eonc::neb::forcePerp(d.force, d.tangent);
  AtomMatrix forceDNEB =
      computeDNEBComponent(d.springResult.forceSpring, d.tangent, fPerp);
  return d.springResult.forceSpringPar + fPerp + forceDNEB;
}
 
ProjectionStrategy buildProjectionStrategy(const Parameters &params) {
  bool omActive = params.neb_options.spring.om.enabled;
  bool weightedActive = params.neb_options.spring.weighting.enabled;
 
  if (params.neb_options.spring.use_elastic_band && !omActive &&
      !weightedActive) {
    return PlainEB{};
  }
  if (params.neb_options.spring.doubly_nudged && !omActive && !weightedActive) {
    return DNEB_Projection{};
  }
  return NEB_Projection{};
}
 
AtomMatrix computeDNEBComponent(const AtomMatrix &forceSpring,
                                const AtomMatrix &tangent,
                                const AtomMatrix &fPerp) {
  return eonc::neb::computeDNEB(forceSpring, tangent, fPerp);
}
 
} // namespace eonc::neb