--- trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/03/10 16:15:13 419 +++ trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/03/10 16:27:16 420 @@ -130,16 +130,17 @@ namespace oopse { integrableObject->setTrq(trq); } } - - // set vraw to be the unmodulated potential - lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; - curSnapshot->statData[Stats::VRAW] = lrPot_; - - // modulate the potential and update the snapshot - lrPot_ *= factor_; - curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; } + + // set vraw to be the unmodulated potential + lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; + curSnapshot->statData[Stats::VRAW] = lrPot_; + // modulate the potential and update the snapshot + lrPot_ *= factor_; + curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; + + // do crystal restraint forces for thermodynamic integration if (simParam->getUseSolidThermInt()) {