source: src/analysis_bonds.cpp@ 70378e

/*
 * analysis_bonds.cpp
 *
 *  Created on: Nov 7, 2009
 *      Author: heber
 */

#include "analysis_bonds.hpp"
#include "atom.hpp"
#include "bond.hpp"
#include "log.hpp"
#include "molecule.hpp"

/** Calculates the min, mean and maximum bond counts for the given molecule.
 * \param *mol molecule with atoms and atom::ListOfBonds
 * \param &Min minimum count on return
 * \param &Mean mean count on return
 * \param &Max maximum count on return
 */
void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max)
{
  Min = 2e+6;
  Max = -2e+5;
  Mean = 0.;

  atom *Walker = mol->start;
  int AtomCount = 0;
  while (Walker->next != mol->end) {
    Walker = Walker->next;
    const int count = Walker->ListOfBonds.size();
    if (Max < count)
      Max = count;
    if (Min > count)
      Min = count;
    Mean += count;
    AtomCount++;
  }
  if (((int)Mean % 2) != 0)
    eLog() << Verbose(1) << "Something is wrong with the bond structure, the number of bonds is not even!" << endl;
  Mean /= (double)AtomCount;
};

/** Calculates the min and max bond distance of all atoms of two given elements.
 * \param *mol molecule with atoms
 * \param *type1 one element
 * \param *type2 other element
 * \param &Min minimum distance on return, 0 if no bond between the two elements
 * \param &Mean mean distance (i.e. sum of distance for matching element pairs, divided by number) on return, 0 if no bond between the two elements
 * \param &Max maximum distance on return, 0 if no bond between the two elements
 */
void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, element *type1, element *type2, double &Min, double &Mean, double &Max)
{
  Min = 2e+6;
  Mean = 0.;
  Max = -2e+6;

  int AtomNo = 0;
  atom *Walker = mol->start;
  while (Walker->next != mol->end) {
    Walker = Walker->next;
    if (Walker->type == type1)
      for (BondList::const_iterator BondRunner = Walker->ListOfBonds.begin(); BondRunner != Walker->ListOfBonds.end(); BondRunner++)
        if ((*BondRunner)->GetOtherAtom(Walker)->type == type2) {
          const double distance = (*BondRunner)->GetDistanceSquared();
          if (Min > distance)
            Min = distance;
          if (Max < distance)
            Max = distance;
          Mean += sqrt(distance);
          AtomNo++;
        }
  }
  if (Max < 0) {
    Max = Min = 0.;
  } else {
    Max = sqrt(Max);
    Min = sqrt(Min);
    Mean = Mean/(double)AtomNo;
  }
};