/// /// @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)); }