| 20 |
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// |
| 21 |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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|
| 23 |
< |
NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
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< |
Integrator( theInfo, the_ff ) |
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> |
template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
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> |
T( theInfo, the_ff ) |
| 25 |
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{ |
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chi = 0.0; |
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eta = 0.0; |
| 31 |
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have_target_pressure = 0; |
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} |
| 33 |
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|
| 34 |
< |
void NPTi::moveA() { |
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> |
template<typename T> void NPTi<T>::moveA() { |
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|
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int i, j; |
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DirectionalAtom* dAtom; |
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|
| 43 |
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double rj[3]; |
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double instaTemp, instaPress, instaVol; |
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< |
double tt2, tb2; |
| 45 |
> |
double tt2, tb2, scaleFactor; |
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|
| 47 |
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tt2 = tauThermostat * tauThermostat; |
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tb2 = tauBarostat * tauBarostat; |
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for (j = 0; j < 3; j++) |
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pos[j] += dt * (vel[j] + eta*rj[j]); |
| 78 |
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|
| 79 |
– |
|
| 79 |
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atoms[i]->setPos( pos ); |
| 80 |
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|
| 82 |
– |
|
| 81 |
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if( atoms[i]->isDirectional() ){ |
| 82 |
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|
| 83 |
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dAtom = (DirectionalAtom *)atoms[i]; |
| 125 |
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} |
| 126 |
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|
| 127 |
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} |
| 128 |
+ |
|
| 129 |
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// Scale the box after all the positions have been moved: |
| 130 |
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|
| 131 |
< |
cerr << "eta = " << eta |
| 132 |
< |
<< "; exp(dt*eta) = " << exp(eta*dt) << "\n"; |
| 133 |
< |
|
| 134 |
< |
info->scaleBox(exp(dt*eta)); |
| 131 |
> |
scaleFactor = exp(dt*eta); |
| 132 |
> |
|
| 133 |
> |
if ((scaleFactor > 1.1) || (scaleFactor < 0.9)) { |
| 134 |
> |
sprintf( painCave.errMsg, |
| 135 |
> |
"NPTi error: Attempting a Box scaling of more than 10 percent" |
| 136 |
> |
" check your tauBarostat, as it is probably too small!\n" |
| 137 |
> |
" eta = %lf, scaleFactor = %lf\n", eta, scaleFactor |
| 138 |
> |
); |
| 139 |
> |
painCave.isFatal = 1; |
| 140 |
> |
simError(); |
| 141 |
> |
} else { |
| 142 |
> |
info->scaleBox(exp(dt*eta)); |
| 143 |
> |
} |
| 144 |
> |
|
| 145 |
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} |
| 146 |
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|
| 147 |
< |
void NPTi::moveB( void ){ |
| 147 |
> |
template<typename T> void NPTi<T>::moveB( void ){ |
| 148 |
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|
| 149 |
|
int i, j; |
| 150 |
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DirectionalAtom* dAtom; |
| 200 |
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} |
| 201 |
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} |
| 202 |
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|
| 203 |
< |
int NPTi::readyCheck() { |
| 203 |
> |
template<typename T> int NPTi<T>::readyCheck() { |
| 204 |
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|
| 205 |
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// First check to see if we have a target temperature. |
| 206 |
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// Not having one is fatal. |
