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Comparing branches/development/src/utils/ElementsTable.hpp (file contents):
Revision 1807 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC

# 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 39 | Line 38 | namespace OpenMD {
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 OpenMD {
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

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