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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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double Thermo::getTemperature(){ |
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const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K) |
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const double kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
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double temperature; |
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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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double Thermo::getVolume() { |
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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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return info->boxVol; |
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} |
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u = this->getTotalE(); |
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double Thermo::getPressure() { |
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// Relies on the calculation of the full molecular pressure tensor |
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const double p_convert = 1.63882576e8; |
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double press[3][3]; |
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double pressure; |
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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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pressure = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
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return (u + (p*v)/e_convert); |
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return pressure; |
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} |
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double Thermo::getVolume() { |
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double Thermo::getPressureX() { |
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return info->boxVol; |
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// Relies on the calculation of the full molecular pressure tensor |
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const double p_convert = 1.63882576e8; |
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double press[3][3]; |
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double pressureX; |
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this->getPressureTensor(press); |
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pressureX = p_convert * press[0][0]; |
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return pressureX; |
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} |
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double Thermo::getPressure() { |
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double Thermo::getPressureY() { |
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// Relies on the calculation of the full molecular pressure tensor |
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const double p_convert = 1.63882576e8; |
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double press[3][3]; |
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double pressure; |
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double pressureY; |
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this->getPressureTensor(press); |
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pressure = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
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pressureY = p_convert * press[1][1]; |
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return pressure; |
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return pressureY; |
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} |
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double Thermo::getPressureZ() { |
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// Relies on the calculation of the full molecular pressure tensor |
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const double p_convert = 1.63882576e8; |
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double press[3][3]; |
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double pressureZ; |
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this->getPressureTensor(press); |
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pressureZ = p_convert * press[2][2]; |
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return pressureZ; |
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} |
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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]; |
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n_oriented = info->n_oriented; |
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n_constraints = info->n_constraints; |
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kebar = kb * temperature * (double)info->ndf / |
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( 2.0 * (double)info->ndfRaw ); |
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kebar = kb * temperature * (double)info->ndfRaw / |
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( 2.0 * (double)info->ndf ); |
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for(vr = 0; vr < n_atoms; vr++){ |
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} |
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void Thermo::getCOM(double COM[3]){ |
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double mtot, mtot_local; |
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double aPos[3], amass; |
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double COM_local[3]; |
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int i, n_atoms, j; |
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Atom** atoms; |
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// We are very careless here with the distinction between n_atoms and n_local |
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// We should really fix this before someone pokes an eye out. |
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n_atoms = info->n_atoms; |
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atoms = info->atoms; |
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mtot_local = 0.0; |
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COM_local[0] = 0.0; |
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COM_local[1] = 0.0; |
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COM_local[2] = 0.0; |
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for(i = 0; i < n_atoms; i++){ |
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amass = atoms[i]->getMass(); |
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atoms[i]->getPos( aPos ); |
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for(j = 0; j < 3; j++) |
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COM_local[j] += aPos[j] * amass; |
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mtot_local += amass; |
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} |
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#ifdef IS_MPI |
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MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
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MPI_Allreduce(COM_local,COM,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
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#else |
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mtot = mtot_local; |
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for(i = 0; i < 3; i++) { |
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COM[i] = COM_local[i]; |
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} |
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#endif |
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for (i = 0; i < 3; i++) { |
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COM[i] = COM[i] / mtot; |
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} |
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} |
