The Gnome Chemistry Utils
0.14.15
libs
gcu
isotope.h
Go to the documentation of this file.
1
// -*- C++ -*-
2
3
/*
4
* Gnome Chemistry Utils
5
* isotope.h
6
*
7
* Copyright (C) 2005-2008 Jean Bréfort <jean.brefort@normalesup.org>
8
*
9
* This program is free software; you can redistribute it and/or
10
* modify it under the terms of the GNU General Public License as
11
* published by the Free Software Foundation; either version 3 of the
12
* License, or (at your option) any later version.
13
*
14
* This program is distributed in the hope that it will be useful,
15
* but WITHOUT ANY WARRANTY; without even the implied warranty of
16
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17
* GNU General Public License for more details.
18
*
19
* You should have received a copy of the GNU General Public License
20
* along with this program; if not, write to the Free Software
21
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301
22
* USA
23
*/
24
25
#ifndef GCU_ISOTOPE_H
26
#define GCU_ISOTOPE_H
27
28
#include <
gcu/chemistry.h
>
29
#include <
gcu/value.h
>
30
#include <vector>
31
33
namespace
gcu
34
{
35
39
class
Isotope
:
public
GcuIsotope
40
{
41
public
:
46
Isotope
();
50
~Isotope
();
51
};
52
61
class
IsotopicPattern
62
{
63
public
:
68
IsotopicPattern
();
74
IsotopicPattern
(
int
min,
int
max);
75
~
IsotopicPattern
();
76
83
IsotopicPattern
*Simplify (
void
);
89
IsotopicPattern
*Multiply (
IsotopicPattern
& pattern);
95
IsotopicPattern
*Square (
void
);
100
void
Copy (
IsotopicPattern
& pattern);
101
109
void
SetValue (
int
A
,
double
percent);
114
void
Normalize ();
118
void
Clear ();
122
void
Ref
() {ref_count++;}
127
void
Unref ();
133
int
GetMinMass
() {
return
m_min;}
138
int
GetMonoNuclNb
() {
return
m_mono;}
143
SimpleValue
const
&
GetMonoMass
() {
return
m_mono_mass;}
151
void
SetMonoMass (
SimpleValue
mass
);
159
int
GetValues (
double
**values);
160
161
private
:
162
int
m_min, m_max, m_mono;
163
int
ref_count;
164
std::vector < double > m_values;
165
SimpleValue
m_mono_mass;
166
static
double
epsilon;
167
};
168
169
}
170
#endif // GCU_ISOTOPE_H
gcu::Isotope
Definition:
isotope.h:39
gcu::IsotopicPattern::GetMonoMass
SimpleValue const & GetMonoMass()
Definition:
isotope.h:143
gcu::IsotopicPattern::Ref
void Ref()
Definition:
isotope.h:122
gcu::IsotopicPattern::GetMinMass
int GetMinMass()
Definition:
isotope.h:133
GcuIsotope::mass
GcuValue mass
Definition:
chemistry.h:177
gcu::SimpleValue
Definition:
value.h:65
gcu
The Gnome Chemistry Utils C++ classes.
Definition:
gcu/application.h:38
GcuIsotope
Definition:
chemistry.h:168
chemistry.h
gcu::IsotopicPattern
Definition:
isotope.h:61
value.h
gcu::Isotope::~Isotope
~Isotope()
gcu::Isotope::Isotope
Isotope()
gcu::IsotopicPattern::GetMonoNuclNb
int GetMonoNuclNb()
Definition:
isotope.h:138
GcuIsotope::A
unsigned char A
Definition:
chemistry.h:171
Generated by
1.8.12