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root/OpenMD/branches/development/src/flucq/FluctuatingChargeLangevin.cpp
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Comparing branches/development/src/flucq/FluctuatingChargeLangevin.cpp (file contents):
Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 127 | Line 127 | namespace OpenMD {
127    }
128  
129    void FluctuatingChargeLangevin::applyConstraints() {
130 +
131 +    if (!hasFlucQ_) return;
132 +
133      SimInfo::MoleculeIterator i;
134      Molecule::FluctuatingChargeIterator  j;
135      Molecule* mol;
136      Atom* atom;
137 <    RealType cvel, cpos, cfrc, cmass, randomForce, frictionForce;
137 >    RealType cvel, cfrc, cmass, randomForce, frictionForce;
138      RealType velStep, oldFF;  // used to test for convergence
139  
140      for (mol = info_->beginMolecule(i); mol != NULL;
# Line 140 | Line 143 | namespace OpenMD {
143             atom = mol->nextFluctuatingCharge(j)) {
144  
145          cvel = atom->getFlucQVel();
143 –        cpos = atom->getFlucQPos();
146          cfrc = atom->getFlucQFrc();
147          cmass = atom->getChargeMass();      
148  

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