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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 kinetic; |
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double amass; |
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double aVel[3], aJ[3], I[3][3]; |
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int j, kl; |
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int i, j, k, kl; |
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|
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DirectionalAtom *dAtom; |
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|
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int n_atoms; |
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double kinetic_global; |
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Atom** atoms; |
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|
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vector<StuntDouble *> integrableObjects = info->integrableObjects; |
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|
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n_atoms = info->n_atoms; |
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atoms = info->atoms; |
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|
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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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|
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atoms[kl]->getVel(aVel); |
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amass = atoms[kl]->getMass(); |
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|
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for (j=0; j < 3; j++) |
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kinetic += amass * aVel[j] * aVel[j]; |
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if( atoms[kl]->isDirectional() ){ |
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dAtom = (DirectionalAtom *)atoms[kl]; |
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for (kl=0; kl<integrableObjects.size(); kl++) { |
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integrableObjects[kl]->getVel(aVel); |
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amass = integrableObjects[kl]->getMass(); |
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|
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dAtom->getJ( aJ ); |
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dAtom->getI( I ); |
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|
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for (j=0; j<3; j++) |
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kinetic += aJ[j]*aJ[j] / I[j][j]; |
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|
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} |
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for(j=0; j<3; j++) |
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kinetic += amass*aVel[j]*aVel[j]; |
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|
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if (integrableObjects[kl]->isDirectional()){ |
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|
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integrableObjects[kl]->getJ( aJ ); |
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integrableObjects[kl]->getI( I ); |
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|
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if (integrableObjects[kl]->isLinear()) { |
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i = integrableObjects[kl]->linearAxis(); |
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j = (i+1)%3; |
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k = (i+2)%3; |
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kinetic += aJ[j]*aJ[j]/I[j][j] + aJ[k]*aJ[k]/I[k][k]; |
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} else { |
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for (j=0; j<3; j++) |
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kinetic += aJ[j]*aJ[j] / I[j][j]; |
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} |
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} |
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} |
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#ifdef IS_MPI |
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MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE, |
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MPI_SUM, MPI_COMM_WORLD); |
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kinetic = kinetic_global; |
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#endif //is_mpi |
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|
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kinetic = kinetic * 0.5 / e_convert; |
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return kinetic; |
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#else |
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potential = potential_local; |
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#endif // is_mpi |
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|
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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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const double kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
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double temperature; |
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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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void Thermo::velocitize() { |
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|
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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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int i, j, l, m, n, vr, vd; // velocity randomizer loop counters |
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double vdrift[3]; |
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double vbar; |
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const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc. |
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double av2; |
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double kebar; |
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int n_atoms; |
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Atom** atoms; |
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DirectionalAtom* dAtom; |
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double temperature; |
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int n_oriented; |
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int n_constraints; |
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int nobj; |
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atoms = info->atoms; |
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n_atoms = info->n_atoms; |
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nobj = info->integrableObjects.size(); |
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|
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temperature = info->target_temp; |
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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->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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for(vr = 0; vr < nobj; vr++){ |
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// uses equipartition theory to solve for vbar in angstrom/fs |
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av2 = 2.0 * kebar / atoms[vr]->getMass(); |
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av2 = 2.0 * kebar / info->integrableObjects[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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|
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// picks random velocities from a gaussian distribution |
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// centered on vbar |
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for (j=0; j<3; j++) |
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aVel[j] = vbar * gaussStream->getGaussian(); |
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atoms[vr]->setVel( aVel ); |
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info->integrableObjects[vr]->setVel( aVel ); |
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|
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if(info->integrableObjects[vr]->isDirectional()){ |
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info->integrableObjects[vr]->getI( I ); |
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|
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if (info->integrableObjects[vr]->isLinear()) { |
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|
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l= info->integrableObjects[vr]->linearAxis(); |
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m = (l+1)%3; |
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n = (l+2)%3; |
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|
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aJ[l] = 0.0; |
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vbar = sqrt( 2.0 * kebar * I[m][m] ); |
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aJ[m] = vbar * gaussStream->getGaussian(); |
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vbar = sqrt( 2.0 * kebar * I[n][n] ); |
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aJ[n] = vbar * gaussStream->getGaussian(); |
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|
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} else { |
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for (j = 0 ; j < 3; j++) { |
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vbar = sqrt( 2.0 * kebar * I[j][j] ); |
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aJ[j] = vbar * gaussStream->getGaussian(); |
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} |
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} // else isLinear |
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|
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info->integrableObjects[vr]->setJ( aJ ); |
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|
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}//isDirectional |
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|
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} |
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// Get the Center of Mass drift velocity. |
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// Corrects for the center of mass drift. |
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// sums all the momentum and divides by total mass. |
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|
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for(vd = 0; vd < n_atoms; vd++){ |
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for(vd = 0; vd < nobj; vd++){ |
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atoms[vd]->getVel(aVel); |
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info->integrableObjects[vd]->getVel(aVel); |
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for (j=0; j < 3; j++) |
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aVel[j] -= vdrift[j]; |
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atoms[vd]->setVel( aVel ); |
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info->integrableObjects[vd]->setVel( aVel ); |
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} |
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if( n_oriented ){ |
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|
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for( i=0; i<n_atoms; i++ ){ |
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|
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if( atoms[i]->isDirectional() ){ |
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|
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dAtom = (DirectionalAtom *)atoms[i]; |
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dAtom->getI( I ); |
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|
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for (j = 0 ; j < 3; j++) { |
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vbar = sqrt( 2.0 * kebar * I[j][j] ); |
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aJ[j] = vbar * gaussStream->getGaussian(); |
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} |
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dAtom->setJ( aJ ); |
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} |
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} |
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} |
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} |
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void Thermo::getCOMVel(double vdrift[3]){ |
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double mtot, mtot_local; |
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double aVel[3], amass; |
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double vdrift_local[3]; |
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int vd, n_atoms, j; |
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Atom** atoms; |
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int vd, j; |
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int nobj; |
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|
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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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nobj = info->integrableObjects.size(); |
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|
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n_atoms = info->n_atoms; |
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atoms = info->atoms; |
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|
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mtot_local = 0.0; |
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vdrift_local[0] = 0.0; |
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vdrift_local[1] = 0.0; |
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vdrift_local[2] = 0.0; |
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|
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for(vd = 0; vd < n_atoms; vd++){ |
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for(vd = 0; vd < nobj; vd++){ |
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|
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amass = atoms[vd]->getMass(); |
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atoms[vd]->getVel( aVel ); |
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amass = info->integrableObjects[vd]->getMass(); |
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info->integrableObjects[vd]->getVel( aVel ); |
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|
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for(j = 0; j < 3; j++) |
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vdrift_local[j] += aVel[j] * amass; |
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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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int i, j; |
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int nobj; |
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|
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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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|
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n_atoms = info->n_atoms; |
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atoms = info->atoms; |
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|
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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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|
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< |
for(i = 0; i < n_atoms; i++){ |
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|
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> |
nobj = info->integrableObjects.size(); |
386 |
> |
for(i = 0; i < nobj; i++){ |
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|
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< |
amass = atoms[i]->getMass(); |
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atoms[i]->getPos( aPos ); |
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> |
amass = info->integrableObjects[i]->getMass(); |
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> |
info->integrableObjects[i]->getPos( aPos ); |
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|
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for(j = 0; j < 3; j++) |
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COM_local[j] += aPos[j] * amass; |
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COM[i] = COM[i] / mtot; |
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} |
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} |
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|
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void Thermo::removeCOMdrift() { |
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double vdrift[3], aVel[3]; |
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int vd, j, nobj; |
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|
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nobj = info->integrableObjects.size(); |
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|
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// Get the Center of Mass drift velocity. |
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|
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getCOMVel(vdrift); |
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|
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// Corrects for the center of mass drift. |
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// sums all the momentum and divides by total mass. |
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|
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for(vd = 0; vd < nobj; vd++){ |
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|
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info->integrableObjects[vd]->getVel(aVel); |
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|
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for (j=0; j < 3; j++) |
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aVel[j] -= vdrift[j]; |
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|
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info->integrableObjects[vd]->setVel( aVel ); |
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} |
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} |