Pteros  2.0
Molecular modeling library for human beings!
system_builder.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/system.h"
33 
34 namespace pteros {
35 
36 // Mol_file is a friend of System and can access it's internals
37 // but derived *_file classes are not friends.
38 // In order to access internals of the System we define special access class
39 class SystemBuilder {
40 public:
41  SystemBuilder(System& s): sys(&s) {}
42  SystemBuilder(System* s): sys(s) {}
43  // When destroyed builer calls assign_resindex() and duing other preparations
44  ~SystemBuilder();
45 
46  void allocate_atoms(int n);
47  void set_atom(int i, const Atom& at);
48  Atom& atom(int i);
49  void add_atom(const Atom& at);
50 private:
51  System* sys;
52 };
53 
54 } // namespace
55 
56 
57 
58 
59