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* @file ElementsTable.hpp |
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* @author gezelter |
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* @date 12/21/2007 |
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* @time 11:30am |
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* @version 1.0 |
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*/ |
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|
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namespace OpenMD { |
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|
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/** |
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< |
* @class ElementsTable.hpp "util/ElementsTable.hpp" |
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> |
* @class ElementsTable |
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* @brief Periodic Table of the Elements |
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* Using element data is a place holder when we lack information about |
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* a specific atom type. In particular, the Langevin algorithms must |
| 97 |
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unsigned int GetSize() { return GetNumberOfElements(); } |
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/** |
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* @return the atomic number matching the element symbol passed |
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+ |
* or 0 if not defined. |
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+ |
* @param str the element symbol |
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+ |
*/ |
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+ |
int GetAtomicNum(const char *str); |
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+ |
/** |
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+ |
* @return the atomic number matching the element symbol passed |
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* or 0 if not defined. For 'D' or 'T' hydrogen isotopes, will return |
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* a value in the second argument |
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* @param str the element symbol |
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* @param iso the isotope index for Deuterium or Tritium |
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*/ |
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– |
int GetAtomicNum(const char *str); |
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int GetAtomicNum(const char *str, int &iso); |
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/** |
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* @return the element symbol matching the atomic number passed |
