--- trunk/src/utils/ElementsTable.hpp 2008/10/16 18:17:41 1305 +++ branches/development/src/utils/ElementsTable.hpp 2012/10/22 20:42:10 1808 @@ -1,7 +1,7 @@ This basic Periodic Table class was originally taken f /********************************************************************** This basic Periodic Table class was originally taken from the data.h -file in OpenBabel. The code has been modified to match the OOPSE coding style. +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: @@ -25,7 +25,6 @@ GNU General Public License for more details. * @file ElementsTable.hpp * @author gezelter * @date 12/21/2007 - * @time 11:30am * @version 1.0 */ @@ -36,10 +35,10 @@ GNU General Public License for more details. #include #include "primitives/Element.hpp" -namespace oopse { +namespace OpenMD { /** - * @class ElementsTable.hpp "util/ElementsTable.hpp" + * @class ElementsTable * @brief Periodic Table of the Elements * Using element data is a place holder when we lack information about * a specific atom type. In particular, the Langevin algorithms must @@ -98,12 +97,17 @@ namespace oopse { unsigned int GetSize() { return GetNumberOfElements(); } /** * @return the atomic number matching the element symbol passed + * or 0 if not defined. + * @param str the element symbol + */ + int GetAtomicNum(const char *str); + /** + * @return the atomic number matching the element symbol passed * or 0 if not defined. For 'D' or 'T' hydrogen isotopes, will return * a value in the second argument * @param str the element symbol * @param iso the isotope index for Deuterium or Tritium */ - int GetAtomicNum(const char *str); int GetAtomicNum(const char *str, int &iso); /** * @return the element symbol matching the atomic number passed