src/primitives/Element.hpp

/**********************************************************************

This basic Element data-holding class was originally taken from the data.h 
file in OpenBabel. The code has been modified to match the OpenMD coding style.

We have retained the OpenBabel copyright and GPL license on this class:  

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
 
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
 
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
 
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/

/**
 * @file Element.hpp
 * @author gezelter
 * @date  12/21/2007
 * @version 1.0
 */ 

#ifndef PRIMITIVES_ELEMENT_HPP
#define PRIMITIVES_ELEMENT_HPP
#include <string>
#include <string.h>
#include "config.h"

namespace OpenMD{
  class Element {
  public:
    Element()    {}
    Element(int num, const char *sym, RealType rcov, RealType rvdw,
            int maxbo, RealType mass, RealType elNeg, RealType ionize,
            RealType elAffin, RealType red, RealType green, RealType blue,
            std::string name) :
      num_(num), name_(name), Rcov_(rcov), Rvdw_(rvdw), mass_(mass), 
      elNeg_(elNeg), ionize_(ionize), elAffinity_(elAffin), 
      red_(red), green_(green), blue_(blue),
      maxbonds_(maxbo)
    {
      strncpy(symbol_, sym, 3);
    }
    
    
    /**
     * Returns the atomic number of this element
     * @return the atomic number of this element
     */
    int GetAtomicNum() {
      return(num_);    
    }
    
    /**
     * Returns the atomic symbol for this element
     * @return the atomic symbol for this element
     */
    char *GetSymbol() {
      return(symbol_); 
    }
 
    /**
     * Returns the covalent radius of this element
     * @return the covalent radius of this element
     */
    RealType GetCovalentRad() {       
      return(Rcov_);
    }

    /**
     * Returns the van der Waals radius of this element
     * @return the van der Waals radius of this element
     */
    RealType GetVdwRad() {
      return(Rvdw_);
    }

    /**
     * Returns the standard atomic mass for this element (in amu)
     * @return the standard atomic mass for this element (in amu)
     */
    RealType GetMass() {
      return(mass_);   
    }

    /**
     * Returns the maximum expected number of bonds to this element
     * @return the maximum expected number of bonds to this element
     */
    int GetMaxBonds() {
      return(maxbonds_);
    }

    /**
     * Returns the Pauling electronegativity for this element
     * @return the Pauling electronegativity for this element
     */
    RealType GetElectroNeg() {
      return(elNeg_);  
    }

    /**
     * Returns the ionization potential (in eV) of this element
     * @return the ionization potential (in eV) of this element
     */
    RealType GetIonization() {
      return(ionize_);  
    }

    /**
     * Returns the electron affinity (in eV) of this element
     * @return the electron affinity (in eV) of this element
     */
    RealType GetElectronAffinity() {      
      return(elAffinity_);  
    }

    /**
     * Returns the name of this element (in English)
     * @return the name of this element (in English)
     */
    std::string GetName() {
      return(name_);    
    }

    /**
     * Returns the red component of this element's default visualization color
     * @return the red component of this element's default visualization color
     */
    RealType GetRed() {
      return(red_);
    }

    /**
     * Returns the green component of this element's default color
     * @return the green component of this element's default color
     */
    RealType GetGreen() {
      return(green_);   
    }

    /**
     * Returns the blue component of this element's default color
     * @return the blue component of this element's default color
     */
    RealType GetBlue() {
      return(blue_);
    }
    
  protected: 
    int num_;
    char symbol_[3];
    std::string name_;
    RealType Rcov_, Rvdw_, mass_, elNeg_, ionize_, elAffinity_;
    RealType red_, green_, blue_;
    int maxbonds_;
    
  };
}
#endif
Revision:	1442
Committed:	Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File size:	4597 byte(s)
Log Message:	Adding property set to svn entries
#	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