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wannier.cpp
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wannier.cpp
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#include "wannier.h"
/*
WannierFile::WannierFile ()
:
_file((FILE *)NULL),
_loaded (false)
{ }
*/
WannierFile::WannierFile (std::string wannierpath)
:
_file((FILE *)NULL),
_loaded (false)
{
// check if the file is empty (i.e. no wannier file requested
if (wannierpath != "") {
// first load up the file given the path
_file = fopen64 (wannierpath.c_str(), "r");
if (!_file) {
printf ("WannierFile c-tor - Couldn't open the wannier file specified:\n\t%s\n", wannierpath.c_str());
exit(1);
}
else {
printf ("Using the Wannier File -- %s\n", wannierpath.c_str());
_loaded = true;
_eof = false;
this->LoadFirst (); // load the first frame of the file
}
}
else {
printf ("No wannier file specified - continuing without wannier centers\n");
}
return;
}
WannierFile::~WannierFile () {
if (_loaded) fclose(_file);
return;
}
void WannierFile::LoadNext () {
if (_loaded) {
_coords.clear();
// grab info from the header: number of centers, and frame number
fscanf (_file, " %d 1_%d ", &_size, &_frame);
double a, b, c;
// grab each coordinate vector for each wannier center until the size of the system is processed
for (int i = 0; i < _size; i++) {
//printf ("% 8.4f % 8.4f % 8.4f\n", a,b,c);
if (fscanf (_file, "X %lf %lf %lf %*f ", &a, &b, &c) == EOF) _eof=true;
//if (fscanf (_file, " %*s %lf %lf %lf %*f %*f %*f ", &a, &b, &c) == EOF) _eof=true;
_coords.push_back(VecR (a, b, c));
}
}
return;
}
void WannierFile::LoadFirst() {
if (_loaded) {
this->LoadNext();
}
}