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 42 of file ReadFile.h.

Member Function Documentation

ReadXYZ()

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 66 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("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;
        }

Referenced by SSAGES::RMSDCV::Initialize().

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

• /home/michael/development/SSAGES/src/Utility/ReadFile.h