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forcefile.cpp
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forcefile.cpp
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#include "forcefile.h"
ForceFile::ForceFile (std::string const forcepath, int const c_size) :
_file((FILE *)NULL), _size(c_size), _eof(true), _loaded(false), _set(false)
{
// first load up the file given the path
_file = fopen64 (forcepath.c_str(), "r");
if (_file != (FILE *)NULL) {
_loaded = true;
_eof = false;
char str[1000];
fgets(str, 1000, _file); // first frame's header
this->LoadFirst (); // load the first frame of the file
}
}
ForceFile::~ForceFile () {
if (_loaded)
fclose(_file);
}
void ForceFile::LoadNext () {
if (!_set) {
_forces.resize(_size, VecR());
_set = true;
}
double x, y, z;
// char line[1000];
// grab each force vector for each atom until the size of the system (# of atoms) is processed
for (VecR_it_non_const it = _forces.begin(); it != _forces.end(); it++) {
if (fscanf (_file, " %lf %lf %lf", &x, &y, &z) == EOF) {
// if we've reached the end of the file, then let it be known
_eof = true;
}
else {
it->Set(x,y,z);
}
}
++_frame;
return;
}
void ForceFile::LoadFirst() {
rewind (_file);
_set = false;
this->LoadNext();
}