Created
October 25, 2015 11:04
-
-
Save Asif-Iqbal-Bhatti/5862e3b250227e3cc909 to your computer and use it in GitHub Desktop.
C++ code for reading VASP file.
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
#include <iostream> | |
#include <fstream> | |
#include <string> | |
#include <iomanip> | |
#include <stdlib.h> | |
#include <sstream> | |
#include <vector> | |
#include <algorithm> | |
#include <iterator> | |
using namespace std; | |
/* | |
**********************************DOCUMENTATION****************************** | |
* Editor: Asif Iqbal Bhatti | |
* DATE : 25/10/2015 | |
* VERSION: 1.0 | |
* USAGE: icpc/icc/g++ defor.cpp (Intel/gcc compiler) | |
* PURPOSE: Reads only a POSCAR (VASP) file. | |
*****************************END OF DOCUMENTATION**************************** | |
*/ | |
template <class T> | |
bool from_string(T& t, const std::string& s, std::ios_base& (*f)(std::ios_base&)) | |
{ | |
std::istringstream iss(s); | |
return !(iss >> f >> t).fail(); | |
} | |
int main() | |
{ | |
int array_size = 100000; | |
string array[array_size]; | |
std::string filename, line; | |
std::ifstream indata; | |
float latvec[4][4] = {}, xx; | |
int loop = 0, loop2; | |
int p = 0; | |
cout << "__| Enter the POSCAR filename : "; | |
getline(cin, filename); | |
indata.open(filename.c_str(), ios::in); | |
if (indata.is_open()) | |
{ | |
while (! indata.eof() ) | |
{ | |
getline (indata,line); | |
// cout << line << endl; | |
array[loop]=line; | |
loop++; | |
} | |
cout <<"# of lines: " << loop << endl; | |
indata.close(); | |
} | |
else cout << "Unable to open file"; | |
cout << array[0] <<endl; | |
cout << array[1] <<endl; | |
for (loop2=2; loop2<5;loop2++) | |
{ | |
int i = loop2 - 1, j = 1; | |
stringstream iss(array[loop2]); | |
string buf; | |
vector<string> tokens; | |
while (iss >> buf) | |
{ | |
tokens.push_back(buf); | |
if(from_string<float>(xx, std::string(buf), std::dec)) | |
{ | |
latvec[i][j] = xx; | |
printf("%16.12f\t", latvec[i][j]* ::atof(array[1].c_str())); | |
// cout << i << "\t" << j << endl; | |
j++; | |
} | |
} | |
std::cout << endl; | |
} | |
for (loop2=8; loop2 < loop ;loop2++) | |
{ | |
cout << array[loop2] <<endl; | |
} | |
return 0; | |
} |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment