--- trunk/src/flucq/FluctuatingChargeConstraints.cpp 2013/07/24 20:00:51 1913 +++ trunk/src/flucq/FluctuatingChargeConstraints.cpp 2013/07/29 17:55:17 1915 @@ -63,8 +63,12 @@ namespace OpenMD { initialized_ = true; } + void FluctuatingChargeConstraints::setConstrainRegions(bool cr) { constrainRegions_ = cr; + + if (!initialized_) initialize(); + regionKeys_.clear(); regionForce_.clear(); regionCharges_.clear();