--- trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/04/15 22:04:00 507 +++ trunk/src/restraints/ThermoIntegrationForceManager.cpp 2006/06/19 01:36:06 990 @@ -55,8 +55,8 @@ namespace oopse { currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); simParam = info_->getSimParams(); - if (simParam->haveThermIntLambda()){ - tIntLambda_ = simParam->getThermIntLambda(); + if (simParam->haveThermodynamicIntegrationLambda()){ + tIntLambda_ = simParam->getThermodynamicIntegrationLambda(); } else{ tIntLambda_ = 1.0; @@ -69,8 +69,8 @@ namespace oopse { simError(); } - if (simParam->haveThermIntK()){ - tIntK_ = simParam->getThermIntK(); + if (simParam->haveThermodynamicIntegrationK()){ + tIntK_ = simParam->getThermodynamicIntegrationK(); } else{ tIntK_ = 1.0; @@ -145,6 +145,10 @@ namespace oopse { tempTau *= factor_; curSnapshot->statData.setTau(tempTau); +// sprintf(painCave.errMsg, "Before Calc_Restraint_Forces\n"); +// painCave.isFatal = 0; +// simError(); + // do crystal restraint forces for thermodynamic integration if (simParam->getUseSolidThermInt()) { @@ -154,6 +158,10 @@ namespace oopse { vHarm_ = restraint_->getVharm(); curSnapshot->statData[Stats::VHARM] = vHarm_; } + +// sprintf(painCave.errMsg, "After Calc_Restraint_Forces\n"); +// painCave.isFatal = 0; +// simError(); }