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Comparing trunk/src/utils/ElementsTable.hpp (file contents):
Revision 1210 by gezelter, Wed Jan 23 03:45:33 2008 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 1 | Line 1 | This basic Periodic Table class was originally taken f
1		/**********************************************************************
2
3		This basic Periodic Table class was originally taken from the data.h
4	<	file in OpenBabel. The code has been modified to match the OOPSE coding style.
4	>	file in OpenBabel. The code has been modified to match the OpenMD coding style.
5
6		We have retained the OpenBabel copyright and GPL license on this class:
7
#	Line 25 | Line 25 | GNU General Public License for more details.
25		* @file ElementsTable.hpp
26		* @author gezelter
27		* @date 12/21/2007
28	–	* @time 11:30am
28		* @version 1.0
29		*/
30
#	Line 36 | Line 35 | GNU General Public License for more details.
35		#include <vector>
36		#include "primitives/Element.hpp"
37
38	<	namespace oopse {
38	>	namespace OpenMD {
39
40		/**
41	<	* @class ElementsTable.hpp "util/ElementsTable.hpp"
41	>	* @class ElementsTable
42		* @brief Periodic Table of the Elements
43		* Using element data is a place holder when we lack information about
44		* a specific atom type.  In particular, the Langevin algorithms must
#	Line 98 | Line 97 | namespace oopse {
97		unsigned int GetSize() { return GetNumberOfElements(); }
98		/**
99		* @return the atomic number matching the element symbol passed
100	+	* or 0 if not defined.
101	+	* @param str the element symbol
102	+	*/
103	+	int GetAtomicNum(const char *str);
104	+	/**
105	+	* @return the atomic number matching the element symbol passed
106		* or 0 if not defined. For 'D' or 'T' hydrogen isotopes, will return
107		* a value in the second argument
108		* @param str the element symbol
109		* @param iso the isotope index for Deuterium or Tritium
110		*/
106	–	int GetAtomicNum(const char *str);
111		int GetAtomicNum(const char *str, int &iso);
112		/**
113		* @return the element symbol matching the atomic number passed
114		* @param atomicnum the atomic number of the element
115		*/
116	<	char *GetSymbol(int atomicnum);
116	>	const char *GetSymbol(int atomicnum);
117		/**
118		* @return the van der Waals radius for this atomic number
119		* @param atomicnum the atomic number of the element

Comparing trunk/src/utils/ElementsTable.hpp (property svn:keywords):
Revision 1210 by gezelter, Wed Jan 23 03:45:33 2008 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
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