ReadFile.h

 
#pragma once
 
#include <array>
#include <fstream>
#include <string>
#include <vector>
 
// Temp read file class. This class will be integrated/changed
// into a larger read file class that uses
// readxyz as a function. Can be expanded to include other
// file types.
 
namespace SSAGES
{
 
    class ReadFile
    {
    public:
 
        ReadFile()
        {
        }
 
        ~ReadFile()
        {
        }
 
 
        static std::vector<std::array<double,4>> ReadXYZ(std::string FileName)
        {
            std::vector<std::array<double,4>> refcoord;
            int numatoms = 0;
            std::string comments = "";
            std::ifstream infile;
            infile.open(FileName, std::ios::in);
            if(!infile.is_open())
            {
                throw std::runtime_error("ReadFile.h: File " + FileName + " does not exist.");
            }
 
            std::string line;
            std::getline(infile, line); // Get number of atoms
 
            try
            {
                numatoms = std::stoi(line);
            }
            catch (const std::invalid_argument&)
            {
                throw std::runtime_error("ReadFile.h: Invalid number of atoms defined in File.");
            }
            if(numatoms <= 0)
            {
                throw std::runtime_error("ReadFile.h: Must be more than 0 atoms defined in File.");
            }
 
            refcoord.resize(numatoms);
 
            std::getline(infile, comments); // Get comments
 
            int i = 0;
            std::array<double,4> row;
            while(infile >> row[0] >> row[1] >> row[2] >> row[3])
            {
                if(i < numatoms) refcoord[i] = row;
                i++;
            }
            if(i != numatoms)
            {
                throw std::runtime_error(
                    "ReadFile: Header specified " + std::to_string(numatoms) +
                    " atoms, but read in " + std::to_string(i) + ". " +
                    "Check the format of " + FileName + "."
                );
            }
 
            return refcoord;
        }
    };
}