140 |
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// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
141 |
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142 |
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const double convert = 4.184e-4; |
143 |
< |
double mtot; |
143 |
> |
double molmass; |
144 |
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double vcom[3]; |
145 |
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double p_local, p_sum, p_mol, virial; |
146 |
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double theBox[3]; |
154 |
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155 |
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// use velocities of molecular centers of mass and molecular masses: |
156 |
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p_local = 0.0; |
157 |
+ |
|
158 |
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for (i=0; i < nMols; i++) { |
159 |
< |
molecules[i].getCOMvel(mtot, vcom); |
160 |
< |
p_local += mtot* (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]); |
159 |
> |
molmass = molecules[i].getCOMvel(vcom); |
160 |
> |
p_local += (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]) * molmass; |
161 |
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} |
162 |
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163 |
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// Get total for entire system from MPI. |