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#include <cmath> |
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#include <mpi++.h> |
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#include "Thermo.hpp" |
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#include "SRI.hpp" |
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DirectionalAtom *dAtom; |
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int n_atoms; |
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double kinetic_global; |
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Atom** atoms; |
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n_atoms = entry_plug->n_atoms; |
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atoms = entry_plug->atoms; |
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kinetic = 0.0; |
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kinetic_global = 0.0; |
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for( kl=0; kl < n_atoms; kl++ ){ |
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vx2 = atoms[kl]->get_vx() * atoms[kl]->get_vx(); |
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+ (jz2 / dAtom->getIzz()); |
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} |
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} |
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#ifdef IS_MPI |
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MPI_COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM); |
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kinetic = kinetic_global; |
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#endif |
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kinetic = kinetic * 0.5 / e_convert; |
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return kinetic; |
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double Thermo::getPotential(){ |
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double potential; |
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double potential_global; |
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int el, nSRI; |
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SRI** sris; |
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nSRI = entry_plug->n_SRI; |
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potential = 0.0; |
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potential_global = 0.0; |
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potential += entry_plug->longRange->get_potential();; |
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// std::cerr << "long range potential: " << potential << "\n"; |
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for( el=0; el<nSRI; el++ ){ |
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potential += sris[el]->get_potential(); |
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} |
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// Get total potential for entire system from MPI. |
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#ifdef IS_MPI |
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MPI_COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM); |
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potential = potential_global; |
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#endif |
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return potential; |
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} |
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double Thermo::getTemperature(){ |
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const double kb = 1.88E-3; // boltzman's constant in kcal/(mol K) |
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const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K) |
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double temperature; |
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int ndf = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented |
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double Thermo::getPressure(){ |
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const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm |
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const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa |
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const double conv_A_m = 1.0E-10; //convert A -> m |
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// const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm |
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// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa |
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// const double conv_A_m = 1.0E-10; //convert A -> m |
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return 0.0; |
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} |
