--- trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/04/15 22:04:00 507 +++ trunk/src/restraints/ThermoIntegrationForceManager.cpp 2006/07/03 13:18:43 998 @@ -55,29 +55,31 @@ 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; sprintf(painCave.errMsg, - "ThermoIntegration error: the transformation parameter (lambda) was\n" - "\tnot specified. OOPSE will use a default value of %f. To set\n" - "\tlambda, use the thermodynamicIntegrationLambda variable.\n", + "ThermoIntegration error: the transformation parameter\n" + "\t(lambda) was not specified. OOPSE will use a default\n" + "\tvalue of %f. To set lambda, use the \n" + "\tthermodynamicIntegrationLambda variable.\n", tIntLambda_); painCave.isFatal = 0; simError(); } - if (simParam->haveThermIntK()){ - tIntK_ = simParam->getThermIntK(); + if (simParam->haveThermodynamicIntegrationK()){ + tIntK_ = simParam->getThermodynamicIntegrationK(); } else{ tIntK_ = 1.0; sprintf(painCave.errMsg, - "ThermoIntegration Warning: the tranformation parameter exponent\n" - "\t(k) was not specified. OOPSE will use a default value of %f.\n" - "\tTo set k, use the thermodynamicIntegrationK variable.\n", + "ThermoIntegration Warning: the tranformation parameter\n" + "\texponent (k) was not specified. OOPSE will use a default\n" + "\tvalue of %f. To set k, use the thermodynamicIntegrationK\n" + "\tvariable.\n", tIntK_); painCave.isFatal = 0; simError(); @@ -144,7 +146,7 @@ namespace oopse { tempTau = curSnapshot->statData.getTau(); tempTau *= factor_; curSnapshot->statData.setTau(tempTau); - + // do crystal restraint forces for thermodynamic integration if (simParam->getUseSolidThermInt()) {