35 |
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* |
36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [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 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
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*/ |
44 |
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* @file Stats.hpp |
45 |
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* @author tlin |
46 |
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* @date 11/04/2004 |
47 |
+ |
* @time 23:56am |
48 |
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* @version 1.0 |
49 |
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*/ |
50 |
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|
97 |
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HELFANDMOMENT, |
98 |
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HEATFLUX, |
99 |
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ELECTRONIC_TEMPERATURE, |
100 |
+ |
COM, |
101 |
+ |
COM_VELOCITY, |
102 |
+ |
ANGULAR_MOMENTUM, |
103 |
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ENDINDEX //internal use |
104 |
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}; |
105 |
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|
107 |
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string title; |
108 |
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string units; |
109 |
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string dataType; |
110 |
< |
Accumulator* accumulator; |
110 |
> |
BaseAccumulator* accumulator; |
111 |
|
}; |
112 |
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|
113 |
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typedef bitset<ENDINDEX-BEGININDEX> StatsBitSet; |