-
Notifications
You must be signed in to change notification settings - Fork 4
/
QueryTripletFingerprint.h
55 lines (43 loc) · 1.77 KB
/
QueryTripletFingerprint.h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
/*
Pharmer: Efficient and Exact 3D Pharmacophore Search
Copyright (C) 2011 David Ryan Koes and the University of Pittsburgh
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
/*
* QueryTripletFingerprint.h
*
* Created on: Nov 2, 2010
* Author: dkoes
*
* Checks to see if a fingerprint potentially matches the query
*/
#ifndef QUERYTRIPLETFINGERPRINT_H_
#define QUERYTRIPLETFINGERPRINT_H_
#include "TripletFingerprint.h"
#include "SimpleFingers.h"
#include "BitSetTree.h"
class PharmerQuery;
class QueryTripletFingerprint
{
//multi resolution search, first check bigqfingers (first DISTPACE), then if there is a match,
//check corresponding smallqfingers (second DISTPACE)
vector< vector<TripletFingerprint> > bigqfingers; //all possible fingerprints of each query point not part of this triplet
vector< vector< vector<TripletFingerprint> > > smallqfingers;
public:
QueryTripletFingerprint() { assert(TripletFingerprint::NUMDISTSPACES <= 2);}
~QueryTripletFingerprint() {
}
void set(unsigned i, unsigned j, unsigned k, const PharmerQuery& query);
bool isValid(const TripletFingerprint& f) const;
};
#endif /* QUERYTRIPLETFINGERPRINT_H_ */