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#include <cmath> |
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#include <iostream> |
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using namespace std; |
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#ifdef IS_MPI |
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#include <mpi++.h> |
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#endif //is_mpi |
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Thermo::Thermo( SimInfo* the_entry_plug ) { |
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entry_plug = the_entry_plug; |
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int baseSeed = BASE_SEED; |
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cerr << "creating thermo stream\n"; |
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gaussStream = new gaussianSPRNG( baseSeed ); |
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cerr << "created thermo stream\n"; |
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} |
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Thermo::~Thermo(){ |
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ndf = ndfRaw - n_constraints - 3; |
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kebar = kb * temperature * (double)ndf / ( 2.0 * (double)ndfRaw ); |
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printf("Entered Velocitize\n"); |
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for(vr = 0; vr < n_atoms; vr++){ |
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// uses equipartition theory to solve for vbar in angstrom/fs |
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x = drand48(); |
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y = drand48(); |
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vz = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y); |
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printf("Setting new velocities vx: %f\n",vx); |
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#endif // use_spring |
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#ifdef USE_SPRNG |
