Pteros  2.0
Molecular modeling library for human beings!
distance_search.h
Go to the documentation of this file.
1 /*
2  *
3  * This source code is part of
4  * ******************
5  * *** Pteros ***
6  * ******************
7  * molecular modeling library
8  *
9  * Copyright (c) 2009-2013, Semen Yesylevskyy
10  *
11  * This program is free software; you can redistribute it and/or
12  * modify it under the terms of Artistic License:
13  *
14  * Please note, that Artistic License is slightly more restrictive
15  * then GPL license in terms of distributing the modified versions
16  * of this software (they should be approved first).
17  * Read http://www.opensource.org/licenses/artistic-license-2.0.php
18  * for details. Such license fits scientific software better then
19  * GPL because it prevents the distribution of bugged derivatives.
20  *
21 */
22 
24 
25 #ifndef DISTANCE_SEARCH_INCLUDED
26 #define DISTANCE_SEARCH_INCLUDED
27 
28 #include "pteros/core/selection.h"
29 #include "pteros/core/distance_search_within.h"
30 
32 namespace pteros {
33 
36 void search_contacts(float d,
37  const Selection& sel,
38  std::vector<Eigen::Vector2i> &pairs,
39  bool absolute_index = false,
40  bool periodic = false,
41  std::vector<float> *dist_vec = nullptr);
42 
44 void search_contacts(float d,
45  const Selection& sel1,
46  const Selection& sel2,
47  std::vector<Eigen::Vector2i>& pairs,
48  bool absolute_index = false,
49  bool periodic = false,
50  std::vector<float>* dist_vec = nullptr);
51 
54 void search_within(float d,
55  const Selection& src,
56  const Selection& target,
57  std::vector<int> &res,
58  bool include_self=true,
59  bool periodic = false);
60 
61 }
62 
63 #endif
Pteros namespace.
Definition: options.cpp:32
void search_within(float d, const Selection &src, const Selection &target, std::vector< int > &res, bool include_self, bool periodic)
Search atoms from source selection around the traget selection Returns absolute indexes only! ...
Definition: distance_search.cpp:46