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root/OpenMD/trunk/src/flucq/FluctuatingChargeConstraints.cpp
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Comparing trunk/src/flucq/FluctuatingChargeConstraints.cpp (file contents):
Revision 1913 by jmichalk, Wed Jul 24 20:00:51 2013 UTC vs.
Revision 1920 by jmichalk, Wed Jul 31 19:30:46 2013 UTC

# Line 51 | Line 51 | namespace OpenMD {
51  
52    FluctuatingChargeConstraints::FluctuatingChargeConstraints(SimInfo* info) :
53      info_(info), constrainRegions_(false), hasFlucQ_(false), initialized_(false) {
54 –    
54    }
55  
56    void FluctuatingChargeConstraints::initialize(){
# Line 63 | Line 62 | namespace OpenMD {
62      initialized_ = true;
63    }
64  
65 +
66    void FluctuatingChargeConstraints::setConstrainRegions(bool cr) {
67      constrainRegions_ = cr;
68 +
69 +    if (!initialized_) initialize();
70 +
71      regionKeys_.clear();
72      regionForce_.clear();
73      regionCharges_.clear();
# Line 96 | Line 99 | namespace OpenMD {
99    void FluctuatingChargeConstraints::applyConstraints() {
100      if (!initialized_) initialize();
101      if (!hasFlucQ_) return;
102 +
103      SimInfo::MoleculeIterator i;
104      Molecule::FluctuatingChargeIterator  j;
105      Molecule* mol;

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