write_frame.h

// -*-c++-*-
#ifndef STORMM_WRITE_FRAME_H
#define STORMM_WRITE_FRAME_H
 
#include <fstream>
#include <string>
#include <vector>
#include "copyright.h"
#include "FileManagement/file_util.h"
#include "Parsing/textfile.h"
#include "Topology/atomgraph_enumerators.h"
#include "trajectory_enumerators.h"
 
namespace stormm {
namespace trajectory {
 
using diskutil::PrintSituation;
using topology::UnitCellType;
using parse::TextFile;

PrintSituation adjustTrajectoryOpeningProtocol(const PrintSituation expectation,
                                               const CoordinateFileKind output_kind,
                                               const char* caller = nullptr,
                                               const char* method = nullptr);

void initializeTrajectory(std::ofstream *foutp, const CoordinateFileKind output_kind,
                          int atom_count = 0, double current_time = 0.0);

void writeFrame(std::ofstream *foutp, const std::string &filename, CoordinateFileKind kind,
                int natom, const double* x_crd, const double* y_crd, const double* z_crd,
                const double* x_vel, const double* y_vel, const double* z_vel,
                UnitCellType unit_cell, const double* box_dimensions);
 
void writeFrame(std::ofstream *foutp, const std::string &filename, CoordinateFileKind kind,
                const std::vector<double> &x_crd, const std::vector<double> &y_crd,
                const std::vector<double> &z_crd, const std::vector<double> &x_vel,
                const std::vector<double> &y_vel, const std::vector<double> &z_vel,
                UnitCellType unit_cell, const std::vector<double> &box_dimensions);
 
void writeFrame(std::ofstream *foutp, const std::string &filename, const TextFile &tf);
  
} // namespace trajectory
} // namespace stormm
 
#include "write_frame.h"
 
#endif