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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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potential = potential_local; |
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#endif // is_mpi |
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#ifdef IS_MPI |
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/* |
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std::cerr << "node " << worldRank << ": after pot = " << potential << "\n"; |
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*/ |
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#endif |
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return potential; |
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} |
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temperature = ( 2.0 * this->getKinetic() ) / ((double)info->ndf * kb ); |
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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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av2 = 2.0 * kebar / atoms[vr]->getMass(); |
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vbar = sqrt( av2 ); |
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// vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() ); |
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// picks random velocities from a gaussian distribution |
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// centered on vbar |
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