Cantera 2.6.0

Group.h
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1/**
2 * @file Group.h
3 */
4
5// This file is part of Cantera. See License.txt in the top-level directory or
6// at https://cantera.org/license.txt for license and copyright information.
7
8#ifndef CT_RXNPATH_GROUP
9#define CT_RXNPATH_GROUP
10
11#include "cantera/base/ct_defs.h"
12
13 namespace Cantera
14{
15
16/**
17 * Class Group is an internal class used by class ReactionPath. It
18 * represents some subset of the atoms of a molecule.
19 */
20 class Group
21{
22 public:
23 Group() : m_sign(-999) { }
24 Group(size_t n) : m_sign(0) {
25 m_comp.resize(n,0);
26 }
27 Group(const vector_int& elnumbers) :
28 m_comp(elnumbers), m_sign(0) {
29 validate();
30 }
31 Group(const std::vector<size_t>& elnumbers) :
32 m_comp(elnumbers.size()), m_sign(0) {
33 for (size_t i = 0; i < elnumbers.size(); i++) {
34 m_comp[i] = int(elnumbers[i]);
35 }
36 validate();
37 }
38 Group(const Group& g) :
39 m_comp(g.m_comp), m_sign(g.m_sign) { }
40 Group& operator=(const Group& g) {
41 if (&g != this) {
42 m_comp = g.m_comp;
43 m_sign = g.m_sign;
44 }
45 return *this;
46 }
47 virtual ~Group() {}
48
49 /**
50 * Decrement the atom numbers by those in group 'other'.
51 */
52 void operator-=(const Group& other) {
53 for (size_t m = 0; m < m_comp.size(); m++) {
54 m_comp[m] -= other.m_comp[m];
55 }
56 validate();
57 }
58 void operator+=(const Group& other) {
59 for (size_t m = 0; m < m_comp.size(); m++) {
60 m_comp[m] += other.m_comp[m];
61 }
62 validate();
63 }
64 void operator*=(int a) {
65 for (size_t m = 0; m < m_comp.size(); m++) {
66 m_comp[m] *= a;
67 }
68 validate();
69 }
70 bool operator==(const Group& other) const {
71 for (size_t m = 0; m < m_comp.size(); m++) {
72 if (m_comp[m] != other.m_comp[m]) {
73 return false;
74 }
75 }
76 return true;
77 }
78 friend Group operator-(const Group& g1, const Group& g2) {
79 Group diff(g1);
80 diff -= g2;
81 return diff;
82 }
83 friend Group operator+(const Group& g1, const Group& g2) {
84 Group sum(g1);
85 sum += g2;
86 return sum;
87 }
88 /*!
89 * A group is 'valid' if all of its nonzero atom numbers have
90 * the same sign, either positive or negative. This method
91 * checks for this, and if the group is not valid it sets
92 * m_sign to -999, and sets all atom numbers to zero.
93 */
94 void validate();
95
96 /**
97 * True if all non-zero atom numbers have the same sign.
98 */
99 bool valid() const {
100 return (m_sign != -999);
101 }
102 bool operator!() const {
103 return (m_sign == -999);
104 }
105 int sign() const {
106 return m_sign;
107 }
108 size_t size() const {
109 return m_comp.size();
110 }
111
112 /// Number of atoms in the group (>= 0)
113 int nAtoms() const {
114 int sum = 0;
115 for (size_t m = 0; m < m_comp.size(); m++) {
116 sum += std::abs(m_comp[m]);
117 }
118 return sum;
119 }
120 /// Number of atoms of element m (positive or negative)
121 int nAtoms(size_t m) const {
122 if (m_comp.empty()) {
123 return 0;
124 }
125 return m_comp[m];
126 }
127
128 std::ostream& fmt(std::ostream& s, const std::vector<std::string>& esymbols) const;
129
130 friend std::ostream& operator<<(std::ostream& s,
131 const Group& g);
132
133 private:
134 vector_int m_comp;
135 int m_sign;
136};
137
138}
139
140#endif
Cantera::Group
Class Group is an internal class used by class ReactionPath.
Definition: Group.h:21
Cantera::Group::valid
bool valid() const
True if all non-zero atom numbers have the same sign.
Definition: Group.h:99
Cantera::Group::validate
void validate()
Definition: Group.cpp:15
Cantera::Group::nAtoms
int nAtoms() const
Number of atoms in the group (>= 0)
Definition: Group.h:113
Cantera::Group::operator-=
void operator-=(const Group &other)
Decrement the atom numbers by those in group 'other'.
Definition: Group.h:52
Cantera::Group::nAtoms
int nAtoms(size_t m) const
Number of atoms of element m (positive or negative)
Definition: Group.h:121
ct_defs.h
This file contains definitions of constants, types and terms that are used in internal routines and a...
Cantera
Namespace for the Cantera kernel.
Definition: AnyMap.cpp:557
Cantera::vector_int
std::vector< int > vector_int
Vector of ints.
Definition: ct_defs.h:186
fmt
Versions 6.2.0 and 6.2.1 of fmtlib do not include this define before they include windows....
Definition: fmt.h:31