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root/OpenMD/trunk/src/brains/Stats.hpp
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Comparing trunk/src/brains/Stats.hpp (file contents):
Revision 1791 by gezelter, Fri Aug 31 16:48:50 2012 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 80 | Line 80 | namespace OpenMD {
80        ROTATIONAL_KINETIC,
81        LONG_RANGE_POTENTIAL,  
82        VANDERWAALS_POTENTIAL,
83 <      ELECTROSTATIC_POTENTIAL,
83 >      ELECTROSTATIC_POTENTIAL,      
84        METALLIC_POTENTIAL,
85        HYDROGENBONDING_POTENTIAL,
86 +      RECIPROCAL_POTENTIAL,
87        SHORT_RANGE_POTENTIAL,
88        BOND_POTENTIAL,
89        BEND_POTENTIAL,
# Line 97 | Line 98 | namespace OpenMD {
98        HELFANDMOMENT,
99        HEATFLUX,  
100        ELECTRONIC_TEMPERATURE,
101 +      COM,
102 +      COM_VELOCITY,
103 +      ANGULAR_MOMENTUM,
104        ENDINDEX  //internal use
105      };
106  
# Line 111 | Line 115 | namespace OpenMD {
115      typedef map<string, StatsIndex> StatsMapType;
116  
117      Stats(SimInfo* info);
118 +    virtual ~Stats();
119      void parseStatFileFormat(const std::string& format);
120      void collectStats();
121  

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