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root/OpenMD/branches/development/src/primitives/Element.hpp
Revision: 1390
Committed: Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/primitives/Element.hpp
File size: 4597 byte(s)
Log Message: 
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

File Contents

# User Rev Content
1 gezelter 1210 /**********************************************************************
2    
3     This basic Element data-holding class was originally taken from the data.h
4 gezelter 1390 file in OpenBabel. The code has been modified to match the OpenMD coding style.
5 gezelter 1210
6     We have retained the OpenBabel copyright and GPL license on this class:
7    
8     Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
9     Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
10    
11     This file is part of the Open Babel project.
12     For more information, see <http://openbabel.sourceforge.net/>
13    
14     This program is free software; you can redistribute it and/or modify
15     it under the terms of the GNU General Public License as published by
16     the Free Software Foundation version 2 of the License.
17    
18     This program is distributed in the hope that it will be useful,
19     but WITHOUT ANY WARRANTY; without even the implied warranty of
20     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
21     GNU General Public License for more details.
22     ***********************************************************************/
23    
24     /**
25     * @file Element.hpp
26     * @author gezelter
27     * @date 12/21/2007
28     * @version 1.0
29     */
30    
31     #ifndef PRIMITIVES_ELEMENT_HPP
32     #define PRIMITIVES_ELEMENT_HPP
33     #include <string>
34 gezelter 1282 #include <string.h>
35 gezelter 1210 #include "config.h"
36    
37 gezelter 1390 namespace OpenMD{
38 gezelter 1210 class Element {
39     public:
40     Element() {}
41     Element(int num, const char *sym, RealType rcov, RealType rvdw,
42     int maxbo, RealType mass, RealType elNeg, RealType ionize,
43     RealType elAffin, RealType red, RealType green, RealType blue,
44     std::string name) :
45     num_(num), name_(name), Rcov_(rcov), Rvdw_(rvdw), mass_(mass),
46     elNeg_(elNeg), ionize_(ionize), elAffinity_(elAffin),
47     red_(red), green_(green), blue_(blue),
48     maxbonds_(maxbo)
49     {
50     strncpy(symbol_, sym, 3);
51     }
52    
53    
54     /**
55     * Returns the atomic number of this element
56     * @return the atomic number of this element
57     */
58     int GetAtomicNum() {
59     return(num_);
60     }
61    
62     /**
63     * Returns the atomic symbol for this element
64     * @return the atomic symbol for this element
65     */
66     char *GetSymbol() {
67     return(symbol_);
68     }
69    
70     /**
71     * Returns the covalent radius of this element
72     * @return the covalent radius of this element
73     */
74     RealType GetCovalentRad() {
75     return(Rcov_);
76     }
77    
78     /**
79     * Returns the van der Waals radius of this element
80     * @return the van der Waals radius of this element
81     */
82     RealType GetVdwRad() {
83     return(Rvdw_);
84     }
85    
86     /**
87     * Returns the standard atomic mass for this element (in amu)
88     * @return the standard atomic mass for this element (in amu)
89     */
90     RealType GetMass() {
91     return(mass_);
92     }
93    
94     /**
95     * Returns the maximum expected number of bonds to this element
96     * @return the maximum expected number of bonds to this element
97     */
98     int GetMaxBonds() {
99     return(maxbonds_);
100     }
101    
102     /**
103     * Returns the Pauling electronegativity for this element
104     * @return the Pauling electronegativity for this element
105     */
106     RealType GetElectroNeg() {
107     return(elNeg_);
108     }
109    
110     /**
111     * Returns the ionization potential (in eV) of this element
112     * @return the ionization potential (in eV) of this element
113     */
114     RealType GetIonization() {
115     return(ionize_);
116     }
117    
118     /**
119     * Returns the electron affinity (in eV) of this element
120     * @return the electron affinity (in eV) of this element
121     */
122     RealType GetElectronAffinity() {
123     return(elAffinity_);
124     }
125    
126     /**
127     * Returns the name of this element (in English)
128     * @return the name of this element (in English)
129     */
130     std::string GetName() {
131     return(name_);
132     }
133    
134     /**
135     * Returns the red component of this element's default visualization color
136     * @return the red component of this element's default visualization color
137     */
138     RealType GetRed() {
139     return(red_);
140     }
141    
142     /**
143     * Returns the green component of this element's default color
144     * @return the green component of this element's default color
145     */
146     RealType GetGreen() {
147     return(green_);
148     }
149    
150     /**
151     * Returns the blue component of this element's default color
152     * @return the blue component of this element's default color
153     */
154     RealType GetBlue() {
155     return(blue_);
156     }
157    
158     protected:
159     int num_;
160     char symbol_[3];
161     std::string name_;
162     RealType Rcov_, Rvdw_, mass_, elNeg_, ionize_, elAffinity_;
163     RealType red_, green_, blue_;
164     int maxbonds_;
165    
166     };
167     }
168     #endif