| 125 |
|
} |
| 126 |
|
} |
| 127 |
|
|
| 128 |
< |
// set vraw to be the unmodulated potential |
| 129 |
< |
lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
| 130 |
< |
curSnapshot->statData[Stats::VRAW] = lrPot_; |
| 128 |
> |
// set rawPotential to be the unmodulated potential |
| 129 |
> |
lrPot_ = curSnapshot->getLongRangePotential(); |
| 130 |
> |
curSnapshot->setRawPotential(lrPot_); |
| 131 |
|
|
| 132 |
|
// modulate the potential and update the snapshot |
| 133 |
|
lrPot_ *= factor_; |
| 134 |
< |
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
| 134 |
> |
curSnapshot->setLongRangePotential(lrPot_); |
| 135 |
|
|
| 136 |
|
// scale the pressure tensor |
| 137 |
< |
tempTau = curSnapshot->statData.getTau(); |
| 137 |
> |
tempTau = curSnapshot->getStressTensor(); |
| 138 |
|
tempTau *= factor_; |
| 139 |
< |
curSnapshot->statData.setTau(tempTau); |
| 139 |
> |
curSnapshot->setStressTensor(tempTau); |
| 140 |
|
|
| 141 |
|
// now, on to the applied restraining potentials (if needed): |
| 142 |
|
RealType restPot_local = 0.0; |
| 144 |
|
|
| 145 |
|
if (simParam->getUseRestraints()) { |
| 146 |
|
// do restraints from RestraintForceManager: |
| 147 |
– |
//restPot_local = doRestraints(1.0 - factor_); |
| 147 |
|
restPot_local = doRestraints(1.0 - factor_); |
| 148 |
|
vHarm_local = getUnscaledPotential(); |
| 149 |
|
} |
| 161 |
|
#endif |
| 162 |
|
|
| 163 |
|
// give the final values to stats |
| 164 |
< |
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
| 165 |
< |
curSnapshot->statData[Stats::VHARM] = vHarm_; |
| 164 |
> |
curSnapshot->setLongRangePotential(lrPot_); |
| 165 |
> |
curSnapshot->setRestraintPotential(vHarm_); |
| 166 |
|
} |
| 167 |
|
} |
