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#include <cmath> |
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#include <math.h> |
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#include <iostream> |
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using namespace std; |
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return temperature; |
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} |
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double Thermo::getEnthalpy() { |
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const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
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double u, p, v; |
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double press[3][3]; |
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u = this->getTotalE(); |
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this->getPressureTensor(press); |
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p = (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
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v = this->getVolume(); |
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return (u + (p*v)/e_convert); |
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} |
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double Thermo::getVolume() { |
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return info->boxVol; |
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void Thermo::velocitize() { |
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double x,y; |
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double aVel[3], aJ[3], I[3][3]; |
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int i, j, vr, vd; // velocity randomizer loop counters |
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double vdrift[3]; |
