Diffstat (limited to 'noncore/apps/checkbook/kmolelements.h') (more/less context) (ignore whitespace changes)
-rw-r--r-- | noncore/apps/checkbook/kmolelements.h | 161 |
1 files changed, 0 insertions, 161 deletions
diff --git a/noncore/apps/checkbook/kmolelements.h b/noncore/apps/checkbook/kmolelements.h deleted file mode 100644 index 06d1469..0000000 --- a/noncore/apps/checkbook/kmolelements.h +++ b/dev/null | |||
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1 | /* | ||
2 | * kmolelements.h | ||
3 | * | ||
4 | * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com> | ||
5 | */ | ||
6 | |||
7 | // classes that store and manipulate chemical formulas represented as | ||
8 | // lists of elements | ||
9 | |||
10 | #ifndef KMOLELEMENTS_H | ||
11 | #define KMOLELEMENTS_H | ||
12 | |||
13 | |||
14 | #ifdef HAVE_CONFIG_H | ||
15 | #include <config.h> | ||
16 | #endif | ||
17 | |||
18 | |||
19 | #include <qlist.h> | ||
20 | #include <qdict.h> | ||
21 | #include <qstring.h> | ||
22 | #include <qtextstream.h> | ||
23 | |||
24 | class ElementCoef; | ||
25 | class ElementList; | ||
26 | |||
27 | /** | ||
28 | * A generic chemical entity. Can be an element or a group. | ||
29 | */ | ||
30 | class SubUnit { | ||
31 | public: | ||
32 | |||
33 | SubUnit(); | ||
34 | |||
35 | virtual ~SubUnit(); | ||
36 | |||
37 | /** | ||
38 | * Construct a subunit and return a pointer to it. The syntax of LINE is | ||
39 | * the one used in the element definition file. | ||
40 | */ | ||
41 | static SubUnit* makeSubUnit(QString line); | ||
42 | |||
43 | /** | ||
44 | * Get the molecular weight of THIS, based on the data from ELSTABLE. | ||
45 | */ | ||
46 | virtual double getWeight(QDict<SubUnit>* elstable) const; | ||
47 | |||
48 | /** | ||
49 | * Add THIS to ELS. | ||
50 | */ | ||
51 | virtual void addTo(ElementList& els, double coef) = 0; | ||
52 | |||
53 | virtual QString getName() const; | ||
54 | |||
55 | /** | ||
56 | * Write THIS to LINE, in the format used in the definition file. | ||
57 | */ | ||
58 | virtual void writeOut(QString& line) = 0; | ||
59 | }; | ||
60 | |||
61 | |||
62 | /** | ||
63 | * A group of elements. | ||
64 | */ | ||
65 | class ElementList : public SubUnit { | ||
66 | public: | ||
67 | ElementList (); | ||
68 | ElementList (QString name); | ||
69 | virtual ~ElementList(); | ||
70 | double getWeight(QDict<SubUnit>* elstable) const; | ||
71 | |||
72 | /** | ||
73 | * Return a string representing the elemental composition of THIS, as | ||
74 | * a tab-separated element - percentage pairs, separated by newlines. | ||
75 | */ | ||
76 | QString getEA(QDict<SubUnit>* elstable, double mw = 0) const; | ||
77 | |||
78 | /** | ||
79 | * Return a string representing THIS as an empirical chemical formula. | ||
80 | */ | ||
81 | QString getEmpFormula() const; | ||
82 | |||
83 | /** | ||
84 | * Multiply THIS (i.e. the coefficient of each element) by coef. | ||
85 | */ | ||
86 | void multiplyBy(double coef); | ||
87 | |||
88 | /** | ||
89 | * Add THIS to ELS. THIS is not modified; ELS is. | ||
90 | */ | ||
91 | void addTo(ElementList& els, double coef); | ||
92 | |||
93 | /** | ||
94 | * Add an element to THIS, with a coefficient COEF. | ||
95 | */ | ||
96 | void addElement(const QString& name, double coef); | ||
97 | |||
98 | /** | ||
99 | * True iff THIS contains element named NAME. | ||
100 | */ | ||
101 | bool contains(const QString& name); | ||
102 | |||
103 | |||
104 | bool isEmpty(); | ||
105 | |||
106 | /** | ||
107 | * The name of THIS, as a chemical group. | ||
108 | */ | ||
109 | QString getName() const; | ||
110 | |||
111 | /** | ||
112 | * Write THIS to LINE, in a format suitable for the element definition file. | ||
113 | */ | ||
114 | void writeOut(QString& line); | ||
115 | |||
116 | private: | ||
117 | QString name; | ||
118 | QList<ElementCoef>* elements; | ||
119 | }; | ||
120 | |||
121 | /** | ||
122 | * A chemical element. | ||
123 | */ | ||
124 | class Element : public SubUnit { | ||
125 | public: | ||
126 | Element(const QString& name, double weight); | ||
127 | virtual ~Element(); | ||
128 | double getWeight(QDict<SubUnit>* elstable) const; | ||
129 | |||
130 | /** | ||
131 | * Add THIS to ELS, with a coefficient COEF. | ||
132 | */ | ||
133 | void addTo(ElementList& els, double coef); | ||
134 | |||
135 | QString getName() const; | ||
136 | |||
137 | void writeOut(QString& line); | ||
138 | |||
139 | private: | ||
140 | double weight; | ||
141 | QString name; | ||
142 | }; | ||
143 | |||
144 | |||
145 | /** | ||
146 | * An element - coefficient pair. Used to represent elements within an | ||
147 | * element list. | ||
148 | */ | ||
149 | class ElementCoef { | ||
150 | friend class ElementList; | ||
151 | public: | ||
152 | ElementCoef(const QString& name, double coef = 1.0); | ||
153 | private: | ||
154 | QString name; | ||
155 | double coef; | ||
156 | }; | ||
157 | |||
158 | |||
159 | #endif | ||
160 | |||
161 | |||