--- trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/03/10 16:14:07 418 +++ trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/03/10 16:15:13 419 @@ -90,6 +90,8 @@ namespace oopse { // build the scaling factor used to modulate the forces and torques factor_ = pow(tIntLambda_, tIntK_); + + printf("%f is the factor\n",factor_); } @@ -106,11 +108,11 @@ namespace oopse { Vector3d frc; Vector3d trq; - curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); - // perform the standard calcForces first ForceManager::calcForces(needPotential, needStress); + curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); + // now scale forces and torques of all the integrableObjects for (mol = info_->beginMolecule(mi); mol != NULL; @@ -130,19 +132,19 @@ namespace oopse { } // set vraw to be the unmodulated potential - lrPot_ = curSnapshot->statData[Stats::POTENTIAL_ENERGY]; + lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; curSnapshot->statData[Stats::VRAW] = lrPot_; // modulate the potential and update the snapshot lrPot_ *= factor_; - curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_; + curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; } // do crystal restraint forces for thermodynamic integration if (simParam->getUseSolidThermInt()) { lrPot_ += restraint_->Calc_Restraint_Forces(); - curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_; + curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; vHarm_ = restraint_->getVharm(); curSnapshot->statData[Stats::VHARM] = vHarm_;