SSAGES::ReadFile Class Reference

Utility class to read file. More...

#include <ReadFile.h>

Public Member Functions
	ReadFile ()
	Constructor.
	~ReadFile ()
	Deconstructor.

Static Public Member Functions
static std::vector< std::array < double, 4 > >	ReadXYZ (std::string FileName)
	Read xyz file. More...

Detailed Description

Utility class to read file.

Simple utility class to read in a trajectory file.

Supported file types:

• xyz

Definition at line 44 of file ReadFile.h.

Member Function Documentation

static std::vector<std::array<double,4> > SSAGES::ReadFile::ReadXYZ ( std::string  FileName )

inlinestatic

Read xyz file.

Parameters

FileName

Name of xyz file to read in.

Returns

Vector containing information stored in file.

Read in a xyz file. The information will be returned as a vector of 4-element arrays. Each array corresponds to one atom and stores the following information: atom-ID, x-coordinate, y-coordinate, z-coordinate.

Definition at line 70 of file ReadFile.h.

        {
            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("File " + FileName + " does not exist.");
            
            std::string ignore;
            
            std::getline(infile, ignore); // Get number of atoms

            numatoms = std::atoi(ignore.c_str());
            if(numatoms <= 0)
                throw std::runtime_error("Must be more than 0 atoms or invalid number atoms defined.");

            refcoord.resize(numatoms);

            std::getline(infile, comments); // Get comments

            int i = 0;
            std::string line;

            while (i < numatoms)
            {
                std::getline(infile,line);
                std::istringstream iss(line);
                if (!(iss >> refcoord[i][0] >> refcoord[i][1] >> refcoord[i][2] >> refcoord[i][3])) 
                    throw std::runtime_error("Bad file format for " + FileName + " for atom " + std::to_string(i+1)); 
                i++;
            }

            if(std::getline(infile, line) && !line.empty())
                throw std::runtime_error("Bad end line, possibly too many atoms defined.");

            if(i != numatoms)
                throw std::runtime_error("Number atoms specified does not match number of atoms defined");

            return refcoord;
        }

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The documentation for this class was generated from the following file:

• /home/cody/SSAGES/src/Utility/ReadFile.h