IRACompare.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 "Eigen.h"
#include "Matter.h"
#include <string>
#include <vector>
 
namespace eonc {
 
class IIRAResource;

class IRACompare {
public:
  struct MatchResult {
    std::vector<int> permutation; // Atom permutation mapping 1->2
    Eigen::Matrix3d rotation;     // Optimal rotation matrix
    Eigen::Vector3d translation;  // Optimal translation vector
    double hausdorffDistance;     // Hausdorff distance after alignment
    int error{0};                 // 0 = success
  };
 
  struct SymmetryResult {
    std::string pointGroup;
    int nOperations{0};
    std::vector<Eigen::Matrix3d> operations;
    std::vector<std::string> operationLabels;
    std::vector<double> angles;
    std::vector<Eigen::Vector3d> axes;
    int error{0};
  };

  static MatchResult match(const Matter &m1, const Matter &m2,
                           double distThreshold);

  static MatchResult matchArrays(int nat1, const int *typ1, const double *pos1,
                                 int nat2, const int *typ2, const double *pos2,
                                 double distThreshold);
  static MatchResult matchArrays(int nat1, const int *typ1, const double *pos1,
                                 int nat2, const int *typ2, const double *pos2,
                                 double distThreshold, IIRAResource &res);

  static MatchResult matchPBC(const Matter &m1, const Matter &m2,
                              double distThreshold);
  static MatchResult matchPBC(const Matter &m1, const Matter &m2,
                              double distThreshold, IIRAResource &res);

  static SymmetryResult findSymmetry(const Matter &m, double threshold,
                                     bool prescreenIh = true);
  static SymmetryResult findSymmetry(const Matter &m, double threshold,
                                     bool prescreenIh, IIRAResource &res);

  static MatchResult alignReactantToProduct(Matter &reactant,
                                            const Matter &product,
                                            double distThreshold);
};
 
} // namespace eonc