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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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for(i = 0; i < 3*nAdded; i++) { |
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j = i + 3*nElements; |
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new_pos[j] = pos[i]; |
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new_vel[j] = vel[i]; |
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new_frc[j] = frc[i]; |
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new_trq[j] = trq[i]; |
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new_ul[j] = ul[i]; |
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new_pos[j] = Apos[i]; |
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new_vel[j] = Avel[i]; |
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new_frc[j] = Afrc[i]; |
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new_trq[j] = Atrq[i]; |
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new_ul[j] = Aul[i]; |
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} |
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for (i = 0; i < 9*nElements; i++) { |
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for(i = 0; i < 9*nAdded; i++) { |
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j = i + 9*nElements; |
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new_Amat[j] = Amat[i]; |
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new_Amat[j] = AAmat[i]; |
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} |
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for (i = 0; i < nElements; i++) { |
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for(i = 0; i < nAdded; i++) { |
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j = i + nElements; |
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new_mu[j] = mu[i]; |
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new_mu[j] = Amu[i]; |
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} |
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delete[] pos; |
