libpappsomspp
Library for mass spectrometry
xic.h
Go to the documentation of this file.
1
/*******************************************************************************
2
* * Copyright (c) 2015 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
3
* *
4
* * This file is part of MassChroqPRM.
5
* *
6
* * MassChroqPRM is free software: you can redistribute it and/or modify
7
* * it under the terms of the GNU General Public License as published by
8
* * the Free Software Foundation, either version 3 of the License, or
9
* * (at your option) any later version.
10
* *
11
* * MassChroqPRM is distributed in the hope that it will be useful,
12
* * but WITHOUT ANY WARRANTY; without even the implied warranty of
13
* * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14
* * GNU General Public License for more details.
15
* *
16
* * You should have received a copy of the GNU General Public License
17
* * along with MassChroqPRM. If not, see <http://www.gnu.org/licenses/>.
18
* *
19
* * Contributors:
20
* * Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
21
* implementation
22
* ******************************************************************************/
23
24
#pragma once
25
26
#include <vector>
27
#include <memory>
28
#include "../trace/trace.h"
29
#include "../mzrange.h"
30
31
namespace
pappso
32
{
33
34
35
class
XicPeak;
36
37
class
Xic;
38
typedef
std::shared_ptr<const Xic>
XicCstSPtr
;
39
typedef
std::shared_ptr<Xic>
XicSPtr
;
40
41
class
MsRunXic;
42
43
class
PMSPP_LIB_DECL
Xic :
public
Trace
44
{
45
public
:
46
Xic();
47
virtual
~Xic();
48
49
50
XicCstSPtr
makeXicCstSPtr()
const
;
51
52
XicSPtr
makeXicSPtr()
const
;
53
54
/** \brief get the number of MS measurement between 2 retention times on this
55
* xic */
56
unsigned
int
getMsPointDistance(
pappso_double
rt,
57
pappso_double
rt_other)
const
;
58
59
void
debugPrintValues()
const
;
60
61
62
/** @brief sort peaks by retention time
63
*/
64
void
sortByRetentionTime();
65
66
/** @brief get the DataPoint at the given retention time */
67
const
DataPoint
&atRetentionTime(
pappso_double
rt)
const
;
68
};
69
70
71
}
// namespace pappso
pappso::pappso_double
double pappso_double
A type definition for doubles.
Definition:
types.h:69
pappso::XicSPtr
std::shared_ptr< Xic > XicSPtr
Definition:
xic.h:60
PMSPP_LIB_DECL
#define PMSPP_LIB_DECL
Definition:
exportinmportconfig.h:14
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks
Definition:
aa.cpp:39
pappso::DataPoint
Definition:
datapoint.h:21
pappso::XicCstSPtr
std::shared_ptr< const Xic > XicCstSPtr
Definition:
xic.h:58
pappsomspp
xic
xic.h
Generated on Mon Aug 24 2020 17:42:19 for libpappsomspp by
1.8.18