--- trunk/src/constraints/Rattle.cpp 2014/04/15 12:12:23 1982 +++ trunk/src/constraints/Rattle.cpp 2014/04/15 20:36:19 1983 @@ -45,7 +45,9 @@ namespace OpenMD { #include "utils/simError.h" namespace OpenMD { - Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6), doRattle_(false) { + Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), + consTolerance_(1.0e-6), doRattle_(false), + currConstraintTime_(0.0) { if (info_->getNGlobalConstraints() > 0) doRattle_ = true; @@ -68,10 +70,12 @@ 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"); @@ -102,7 +106,6 @@ namespace OpenMD { constraints.push_back(consPair); } } - constraintWriter_->writeConstraintForces(constraints); currConstraintTime_ += constraintTime_; }