Pteros  2.0
Molecular modeling library for human beings!
trr_file.h
1 /*
2  * This file is a part of
3  *
4  * ============================================
5  * ### Pteros molecular modeling library ###
6  * ============================================
7  *
8  * https://github.com/yesint/pteros
9  *
10  * (C) 2009-2021, Semen Yesylevskyy
11  *
12  * All works, which use Pteros, should cite the following papers:
13  *
14  * 1. Semen O. Yesylevskyy, "Pteros 2.0: Evolution of the fast parallel
15  * molecular analysis library for C++ and python",
16  * Journal of Computational Chemistry, 2015, 36(19), 1480–1488.
17  * doi: 10.1002/jcc.23943.
18  *
19  * 2. Semen O. Yesylevskyy, "Pteros: Fast and easy to use open-source C++
20  * library for molecular analysis",
21  * Journal of Computational Chemistry, 2012, 33(19), 1632–1636.
22  * doi: 10.1002/jcc.22989.
23  *
24  * This is free software distributed under Artistic License:
25  * http://www.opensource.org/licenses/artistic-license-2.0.php
26  *
27 */
28 
29 
30 #pragma once
31 
32 #include "pteros/core/file_handler.h"
33 #include "xdrfile.h"
34 #include "xdrfile_trr.h"
35 
36 namespace pteros {
37 
38 
39 class TrrFile: public FileHandler {
40 public:
41  TrrFile(std::string& fname): FileHandler(fname), handle(nullptr) {}
42  virtual void open(char open_mode);
43  virtual ~TrrFile();
44 
45  virtual FileContent get_content_type() const {
46  return FileContent()
47  .traj(true);
48  }
49 
50 protected:
51 
52  virtual void do_write(const Selection &sel, const FileContent& what);
53  virtual bool do_read(System *sys, Frame *frame, const FileContent& what);
54 
55 private:
56  // for xdrfile
57  XDRFILE* handle;
58  matrix box;
59  int step;
60 };
61 
62 }
63 
64 
65 
66 
67 
pteros::FileHandler::open
static FileHandler_ptr open(std::string fname, char open_mode)
Recognize file extension, open file for reading or writing and return a file handler.
Definition: file_handler.cpp:131