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// routine derived via viral theorem description in: |
140 |
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// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
141 |
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|
142 |
< |
return 0.0; |
142 |
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const double e_convert = 4.184e-4; |
143 |
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const double p_convert = 1.63882576e8; |
144 |
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double molmass; |
145 |
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double vcom[3]; |
146 |
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double p_local, p_sum, p_mol, virial; |
147 |
> |
double theBox[3]; |
148 |
> |
double* tau; |
149 |
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int i, nMols; |
150 |
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Molecule* molecules; |
151 |
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|
152 |
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nMols = entry_plug->n_mol; |
153 |
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molecules = entry_plug->molecules; |
154 |
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tau = entry_plug->tau; |
155 |
> |
|
156 |
> |
// use velocities of molecular centers of mass and molecular masses: |
157 |
> |
p_local = 0.0; |
158 |
> |
|
159 |
> |
for (i=0; i < nMols; i++) { |
160 |
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molmass = molecules[i].getCOMvel(vcom); |
161 |
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p_local += (vcom[0]*vcom[0] + vcom[1]*vcom[1] + vcom[2]*vcom[2]) * molmass; |
162 |
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} |
163 |
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|
164 |
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// Get total for entire system from MPI. |
165 |
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#ifdef IS_MPI |
166 |
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MPI_Allreduce(&p_local,&p_sum,1,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
167 |
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#else |
168 |
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p_sum = p_local; |
169 |
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#endif // is_mpi |
170 |
> |
|
171 |
> |
virial = tau[0] + tau[4] + tau[8]; |
172 |
> |
entry_plug->getBox(theBox); |
173 |
> |
|
174 |
> |
p_mol = p_convert * (p_sum - virial*e_convert) / |
175 |
> |
(3.0 * theBox[0] * theBox[1]* theBox[2]); |
176 |
> |
|
177 |
> |
return p_mol; |
178 |
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} |
179 |
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|
180 |
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void Thermo::velocitize() { |