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#include <iostream> |
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using namespace std; |
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#include "Atom.hpp" |
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double* Atom::pos; // the position array |
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double* Atom::vel; // the velocity array |
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double* Atom::frc; // the forc array |
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double* Atom::trq; // the torque vector ( space fixed ) |
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double* Atom::Amat; // the rotation matrix |
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double* Atom::mu; // the array of dipole moments |
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double* Atom::ul; // the lab frame unit directional vector |
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int Atom::nElements; |
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Atom::Atom(int theIndex) { |
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c_n_hyd = 0; |
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has_dipole = 0; |
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Azz = Axx+8; |
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} |
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void Atom::createArrays (int nElements) { |
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void Atom::createArrays (int the_nElements) { |
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int i; |
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nElements = the_nElements; |
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pos = new double[nElements*3]; |
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vel = new double[nElements*3]; |
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frc = new double[nElements*3]; |
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mu = new_mu; |
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nElements = nNew; |
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} |
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void Atom::getPos( double theP[3] ){ |
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theP[0] = pos[offsetX]; |
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theP[1] = pos[offsetY]; |
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theP[2] = pos[offsetZ]; |
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} |
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void Atom::setPos( double theP[3] ){ |
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pos[offsetX] = theP[0]; |
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pos[offsetY] = theP[1]; |
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pos[offsetZ] = theP[2]; |
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} |
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void Atom::getVel( double theV[3] ){ |
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theV[0] = vel[offsetX]; |
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theV[1] = vel[offsetY]; |
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theV[2] = vel[offsetZ]; |
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} |
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void Atom::setVel( double theV[3] ){ |
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vel[offsetX] = theV[0]; |
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vel[offsetY] = theV[1]; |
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vel[offsetZ] = theV[2]; |
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} |
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void Atom::getFrc( double theF[3] ){ |
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theF[0] = frc[offsetX]; |
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theF[1] = frc[offsetY]; |
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theF[2] = frc[offsetZ]; |
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} |
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void Atom::addFrc( double theF[3] ){ |
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frc[offsetX] += theF[0]; |
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frc[offsetY] += theF[1]; |
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frc[offsetZ] += theF[2]; |
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} |