shapeMatch.hpp

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//-----------------------------------------------------------------------------------
// d-SEAMS - Deferred Structural Elucidation Analysis for Molecular Simulations
//
// Copyright (c) 2018--present d-SEAMS core team
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the MIT License as published by
// the Open Source Initiative.
//
// A copy of the MIT License is included in the LICENSE file of this repository.
// You should have received a copy of the MIT License along with this program.
// If not, see <https://opensource.org/licenses/MIT>.
//-----------------------------------------------------------------------------------
 
#ifndef __SHAPEMATCH_H_
#define __SHAPEMATCH_H_
 
#include <algorithm>
#include <array>
#include <fstream>
#include <iostream>
#include <iterator>
#include <math.h>
#include <memory>
#include <sstream>
#include <string>
#include <sys/stat.h>
#include <vector>
 
#include <absOrientation.hpp>
#include <mol_sys.hpp>
#include <pntCorrespondence.hpp>
#include <ring.hpp>
#include <seams_input.hpp>
#include <seams_output.hpp>
 
namespace match {
 
bool matchPrism(molSys::PointCloud<molSys::Point<double>, double> *yCloud,
                std::vector<std::vector<int>> nList,
                const Eigen::MatrixXd &refPoints, std::vector<int> *basal1,
                std::vector<int> *basal2, std::vector<double> *rmsdPerAtom,
                bool isPerfect = true);
 
bool matchUntetheredPrism(
    molSys::PointCloud<molSys::Point<double>, double> *yCloud,
    std::vector<std::vector<int>> nList, const Eigen::MatrixXd &refPoints,
    std::vector<int> *basal1, std::vector<int> *basal2,
    std::vector<double> *rmsdPerAtom);
 
bool matchPrismBlock(molSys::PointCloud<molSys::Point<double>, double> *yCloud,
                     std::vector<std::vector<int>> nList,
                     const Eigen::MatrixXd &refPoints, std::vector<int> *basal1,
                     std::vector<int> *basal2, int *beginIndex);
 
int updatePerAtomRMSDRing(std::vector<int> basalRing, int startingIndex,
                          std::vector<double> rmsdFromMatch,
                          std::vector<double> *rmsdPerAtom);
 
int updateRMSDRing(std::vector<int> basalRing, int startingIndex,
                   double rmsdVal, std::vector<double> *rmsdPerAtom);
 
} // namespace match
 
#endif // __SHAPEMATCH_H_