| # | Line 1 | Line 1 | |
|---|---|---|
| 1 | < | #include <cmath> |
| 1 | > | #include <math.h> |
| 2 | #include "Atom.hpp" | |
| 3 | #include "SRI.hpp" | |
| 4 | #include "AbstractClasses.hpp" | |
| # | Line 244 | Line 244 | template<typename T> double NPTf<T>::getConservedQuant | |
| 244 | ||
| 245 | totalEnergy = tStats->getTotalE(); | |
| 246 | ||
| 247 | < | thermostat_kinetic = fkBT* tt2 * chi * chi / |
| 247 | > | thermostat_kinetic = fkBT * tt2 * chi * chi / |
| 248 | (2.0 * eConvert); | |
| 249 | ||
| 250 | thermostat_potential = fkBT* integralOfChidt / eConvert; | |
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