--- trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/03/12 19:05:16 437 +++ trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/04/15 22:04:00 507 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -51,48 +51,48 @@ namespace oopse { namespace oopse { ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): - ForceManager(info){ - currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); - simParam = info_->getSimParams(); + ForceManager(info){ + currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); + simParam = info_->getSimParams(); - if (simParam->haveThermIntLambda()){ - tIntLambda_ = simParam->getThermIntLambda(); - } - 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", - tIntLambda_); - painCave.isFatal = 0; - simError(); - } + if (simParam->haveThermIntLambda()){ + tIntLambda_ = simParam->getThermIntLambda(); + } + 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", + tIntLambda_); + painCave.isFatal = 0; + simError(); + } - if (simParam->haveThermIntK()){ - tIntK_ = simParam->getThermIntK(); - } - 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", - tIntK_); - painCave.isFatal = 0; - simError(); - } + if (simParam->haveThermIntK()){ + tIntK_ = simParam->getThermIntK(); + } + 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", + tIntK_); + painCave.isFatal = 0; + simError(); + } - if (simParam->getUseSolidThermInt()) { - // build a restraint object - restraint_ = new Restraints(info_, tIntLambda_, tIntK_); + if (simParam->getUseSolidThermInt()) { + // build a restraint object + restraint_ = new Restraints(info_, tIntLambda_, tIntK_); - } + } - // build the scaling factor used to modulate the forces and torques - factor_ = pow(tIntLambda_, tIntK_); + // build the scaling factor used to modulate the forces and torques + factor_ = pow(tIntLambda_, tIntK_); - } + } ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){ }