--- trunk/src/flucq/FluctuatingChargeConstraints.cpp 2013/07/24 20:00:51 1913 +++ trunk/src/flucq/FluctuatingChargeConstraints.cpp 2013/07/31 19:30:46 1920 @@ -51,7 +51,6 @@ namespace OpenMD { FluctuatingChargeConstraints::FluctuatingChargeConstraints(SimInfo* info) : info_(info), constrainRegions_(false), hasFlucQ_(false), initialized_(false) { - } void FluctuatingChargeConstraints::initialize(){ @@ -63,8 +62,12 @@ namespace OpenMD { initialized_ = true; } + void FluctuatingChargeConstraints::setConstrainRegions(bool cr) { constrainRegions_ = cr; + + if (!initialized_) initialize(); + regionKeys_.clear(); regionForce_.clear(); regionCharges_.clear(); @@ -96,6 +99,7 @@ namespace OpenMD { void FluctuatingChargeConstraints::applyConstraints() { if (!initialized_) initialize(); if (!hasFlucQ_) return; + SimInfo::MoleculeIterator i; Molecule::FluctuatingChargeIterator j; Molecule* mol;