ForceNorm.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 <algorithm>
#include <cmath>
 
namespace eonc {
 
namespace detail {

inline double maxFreeAtomForceNormScalar(const double *forces,
                                         const double *fixed, long begin,
                                         long nAtoms) {
  double best = 0.0;
  if (forces == nullptr || nAtoms <= 0 || begin >= nAtoms) {
    return best;
  }
  if (begin < 0) {
    begin = 0;
  }
  for (long i = begin; i < nAtoms; ++i) {
    if (fixed != nullptr) {
      const double *mask = fixed + 3 * i;
      if (mask[0] > 0.5 && mask[1] > 0.5 && mask[2] > 0.5) {
        continue;
      }
    }
    const double *row = forces + 3 * i;
    const double xx = row[0] * row[0];
    const double yy = row[1] * row[1];
    const double zz = row[2] * row[2];
    const double norm = std::sqrt((xx + yy) + zz);
    if (std::isnan(norm)) {
      return norm;
    }
    best = std::max(best, norm);
  }
  return best;
}
 
} // namespace detail

[[nodiscard]] double maxFreeAtomForceNorm(const double *forces,
                                          const double *fixed, long nAtoms);
 
} // namespace eonc