# | Line 1 | Line 1 | |
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1 | < | #include <cmath> |
1 | > | #include <math.h> |
2 | #include "Atom.hpp" | |
3 | #include "SRI.hpp" | |
4 | #include "AbstractClasses.hpp" | |
# | Line 66 | Line 66 | template<typename T> void NPT<T>::moveA() { | |
66 | double COM[3]; | |
67 | ||
68 | instaTemp = tStats->getTemperature(); | |
69 | < | instaPress = tStats->getPressure(); |
69 | > | tStats->getPressureTensor( press ); |
70 | > | instaPress = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
71 | instaVol = tStats->getVolume(); | |
72 | ||
73 | tStats->getCOM(COM); |
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