phase.hpp

Go to the documentation of this file.

#ifndef SEAMS_PHASE_H_
#define SEAMS_PHASE_H_
 
#include <mol_sys.hpp>
 
#include <array>
#include <cstdint>
#include <string>
#include <vector>
 
namespace phase {
 
enum class GlassKind { other = 0, ice, lda, mda, hda };

int openChannelCount(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
    const std::vector<std::vector<int>> &nList);

std::uint64_t protonKey(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
    int oxygenType, int hydrogenType);

double hydrogenMSD(
    const molSys::PointCloud<molSys::Point<double>, double> &frame0,
    const molSys::PointCloud<molSys::Point<double>, double> &frame1,
    int hydrogenType);

struct IceXXIHit {
  bool match = false;
  int nSites = 0;
  int nSix = 0;
  double a = 0.0;
  double c = 0.0;
  double density = 0.0;
  double meanCoord = 0.0;
};
 
IceXXIHit iceXXILibrary(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud);

std::vector<double> localDensity(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
    double rcut);

double frameDensity(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud);

GlassKind glassFromDensity(double rho, double iceMax, double ldaMax,
                           double mdaMin);

GlassKind glassFromDensity(double rho, double iceMax, double mdaMin);

GlassKind glassFromDensity(double rho);
 
} // namespace phase
 
#endif