colvarmodule_utils.h

// -*- c++ -*-
 
// This file is part of the Collective Variables module (Colvars).
// The original version of Colvars and its updates are located at:
// https://github.com/Colvars/colvars
// Please update all Colvars source files before making any changes.
// If you wish to distribute your changes, please submit them to the
// Colvars repository at GitHub.
 
 
#ifndef COLVARMODULE_UTILS_H
#define COLVARMODULE_UTILS_H
 
 
#include "colvarmodule.h"
 
 
template <typename T>
cvm::real get_force_norm2(T const &x)
{
  return x.norm2();
}
 
 
template <>
inline cvm::real get_force_norm2(cvm::real const &x)
{
  return x*x;
}
 
 
template <typename T, int flag, bool get_index>
cvm::real compute_norm2_stats(T const &v,
                              int *minmax_index = NULL)
{
  cvm::real result = 0.0;
  if (flag == -1) {
    // Initialize for minimum search, using approx. largest float32 value
    result = 1.0e38;
  }
 
  typename T::const_iterator xi = v.begin();
  size_t i = 0;
 
  if (get_index) *minmax_index = -1; // Let's not assume minmax_index is initialized to -1
 
  for ( ; xi != v.end(); xi++, i++) {
    cvm::real const norm2 = get_force_norm2<typename T::value_type>(*xi);
    if (flag == 0) {
      result += norm2;
    }
    if (flag == 1) {
      if (norm2 > result) {
        result = norm2;
        if (get_index) *minmax_index = i;
      }
    }
    if (flag == -1) {
      if (norm2 < result) {
        result = norm2;
        if (get_index) *minmax_index = i;
      }
    }
  }
 
  size_t const n = v.size();
 
  if (flag == 0) {
    if (n > 0) {
      result /= cvm::real(n);
    }
  }
 
  result = cvm::sqrt(result);
 
  return result;
}
 
 
#endif