Pteros  2.0
Molecular modeling library for human beings!
pdbqt_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 <string>
33 #include "babel_wrapper.h"
34 
35 namespace pteros {
36 
37 class PdbqtFile: public BabelWrapper {
38 public:
39  PdbqtFile(std::string& fname);
40 
41  virtual FileContent get_content_type() const {
42  return FileContent()
43  .atoms(true)
44  .coord(true);
45  }
46 
47 protected:
48  // We need bonds
49  virtual bool need_bonds() final {return true;}
50 };
51 
52 }
53 
54 
55 
56