AtomSphericalData.h

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/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 * This file is part of the DFT-EFE code.                                     *
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 * DFT-EFE is free software: you can redistribute it and/or modify            *
 *   it under the terms of the Lesser GNU General Public License as           *
 *   published by the Free Software Foundation, either version 3 of           *
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 *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.                     *
 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Bikash Kanungo
 */
 
#ifndef dftefeAtomSphericalData_h
#define dftefeAtomSphericalData_h
 
#include <utils/TypeConfig.h>
#include <atoms/SphericalData.h>
#include <atoms/SphericalDataNumerical.h>
#include <memory>
#include <unordered_map>
#include <map>
#include <vector>
#include <string>
namespace dftefe
{
  namespace atoms
  {
    class AtomSphericalData
    {
    public:
      AtomSphericalData(
        const std::string                 fileName,
        const std::vector<std::string> &  fieldNames,
        const std::vector<std::string> &  metadataNames,
        const SphericalHarmonicFunctions &sphericalHarmonicFunc);
 
      ~AtomSphericalData() = default;
 
      std::string
      getFileName() const;
 
      std::vector<std::string>
      getFieldNames() const;
 
      std::vector<std::string>
      getMetadataNames() const;
 
      const std::vector<std::shared_ptr<SphericalData>> &
      getSphericalData(const std::string fieldName) const;
 
      const std::shared_ptr<SphericalData>
      getSphericalData(const std::string       fieldName,
                       const std::vector<int> &qNumbers) const;
 
      std::string
      getMetadata(const std::string metadataName) const;
 
      size_type
      getQNumberID(const std::string       fieldName,
                   const std::vector<int> &qNumbers) const;
 
      size_type
      nSphericalData(std::string fieldName) const;
 
    private:
      std::string              d_fileName;
      std::vector<std::string> d_fieldNames;
      std::vector<std::string> d_metadataNames;
      std::unordered_map<std::string,
                         std::vector<std::shared_ptr<SphericalData>>>
        d_sphericalData;
      std::unordered_map<std::string, std::map<std::vector<int>, size_type>>
                                                   d_qNumbersToIdMap;
      std::unordered_map<std::string, std::string> d_metadata;
    };
  } // end of namespace atoms
} // end of namespace dftefe
#endif // dftefeAtomSphericalData_h