///
/// @par Detailed description
/// ...
/// @param [in, out] (param1) ...
/// @return ...
/// @note ...
void
sasio::Files::
read_dcd_step(FILE *dcd_infile, int &frame, int &natoms, int &reverseEndian)
{
int charmm = 0 ;
int num_fixed = 0 ;
int result ;
std::vector<float> vector_x(natoms) ;
std::vector<float> vector_y(natoms) ;
std::vector<float> vector_z(natoms) ;
result = read_dcdstep(dcd_infile,natoms,&vector_x[0],&vector_y[0],&vector_z[0],num_fixed,frame,reverseEndian,charmm) ;
if(_x().cols() < frame)
{
std::cout << "resizing array: cols() = " << _x().cols() << " frame = " << frame << std::endl ;
resize_array() ;
}
for(int i = 0 ; i < _natoms() ; ++i)
{
_x()(i,frame) = vector_x[i] ;
_y()(i,frame) = vector_y[i] ;
_z()(i,frame) = vector_z[i] ;
}
_number_of_frames()++ ;
return ;
}
string_t
string_from_vector(char* buffer, size_t capacity, const vector_t v) {
return string_format(buffer, capacity, STRING_CONST("(%.6" PRIreal ", %.6" PRIreal ", %.6" PRIreal ", %.6" PRIreal ")"),
(real)vector_x(v), (real)vector_y(v), (real)vector_z(v), (real)vector_w(v));
}
