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#include "SRI.hpp" |
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#include "Integrator.hpp" |
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#include "simError.h" |
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#include "MatVec3.h" |
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|
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#ifdef IS_MPI |
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#define __C |
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#include "mpiSimulation.hpp" |
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#endif // is_mpi |
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|
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inline double roundMe( double x ){ |
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return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 ); |
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} |
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|
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Thermo::Thermo( SimInfo* the_info ) { |
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info = the_info; |
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int baseSeed = the_info->getSeed(); |
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double molmass, volume; |
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double vcom[3]; |
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double p_local[9], p_global[9]; |
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int i, j, k, nMols; |
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Molecule* molecules; |
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int i, j, k; |
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|
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nMols = info->n_mol; |
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molecules = info->molecules; |
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//tau = info->tau; |
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// use velocities of molecular centers of mass and molecular masses: |
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for (i=0; i < 9; i++) { |
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p_local[i] = 0.0; |
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p_global[i] = 0.0; |
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} |
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for (i=0; i < nMols; i++) { |
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molmass = molecules[i].getCOMvel(vcom); |
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// use velocities of integrableObjects and their masses: |
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for (i=0; i < info->integrableObjects.size(); i++) { |
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molmass = info->integrableObjects[i]->getMass(); |
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|
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info->integrableObjects[i]->getVel(vcom); |
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|
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p_local[0] += molmass * (vcom[0] * vcom[0]); |
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p_local[1] += molmass * (vcom[0] * vcom[1]); |
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p_local[2] += molmass * (vcom[0] * vcom[2]); |
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p_local[6] += molmass * (vcom[2] * vcom[0]); |
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p_local[7] += molmass * (vcom[2] * vcom[1]); |
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p_local[8] += molmass * (vcom[2] * vcom[2]); |
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} |
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// Get total for entire system from MPI. |
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#ifdef IS_MPI |
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MPI_Allreduce(p_local,p_global,9,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
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#else |
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for (j = 0; j < 3; j++) { |
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k = 3*i + j; |
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press[i][j] = (p_global[k] + info->tau[k]*e_convert) / volume; |
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|
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} |
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} |
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} |
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info->integrableObjects[vd]->setVel( aVel ); |
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} |
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} |
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} |