--- trunk/src/constraints/Shake.cpp 2014/04/15 12:12:23 1982 +++ trunk/src/constraints/Shake.cpp 2014/04/18 20:07:09 1989 @@ -45,11 +45,15 @@ namespace OpenMD { #include "utils/simError.h" namespace OpenMD { - Shake::Shake(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6), doShake_(false) { + Shake::Shake(SimInfo* info) : info_(info), maxConsIteration_(10), + consTolerance_(1.0e-6), doShake_(false), + currConstraintTime_(0.0) { if (info_->getNGlobalConstraints() > 0) doShake_ = true; + if (!doShake_) return; + Globals* simParams = info_->getSimParams(); currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); @@ -59,10 +63,12 @@ namespace OpenMD { constraintTime_ = simParams->getStatusTime(); } - constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) + ".constraintForces"; + constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) + + ".constraintForces"; // create ConstraintWriter - constraintWriter_ = new ConstraintWriter(info_, constraintOutputFile_.c_str()); + constraintWriter_ = new ConstraintWriter(info_, + constraintOutputFile_.c_str()); if (!constraintWriter_){ sprintf(painCave.errMsg, "Failed to create ConstraintWriter\n");