ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
(Generate patch)

Comparing:
branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1768 by gezelter, Sat Jul 7 03:59:27 2012 UTC vs.
trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1908 by gezelter, Fri Jul 19 21:25:45 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 59 | Line 59 | namespace OpenMD {
59      info_(info), hasFlucQ_(false), forceMan_(NULL) {
60      
61      Globals* simParams = info_->getSimParams();
62 <    fqParams_ = simParams->getFluctuatingChargeParameters();
62 >    fqParams_ = simParams->getFluctuatingChargeParameters();    
63 >    fqConstraints_ = new FluctuatingChargeConstraints(info_);
64 >    fqConstraints_->setConstrainRegions( fqParams_->getConstrainRegions() );
65    }
66  
67 +  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
68 +    if (fqConstraints_ != NULL) delete fqConstraints_;
69 +  }
70 +
71    void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
72      forceMan_ = forceMan;
73    }
# Line 71 | Line 77 | namespace OpenMD {
77      if (info_->usesFluctuatingCharges()) {
78        if (info_->getNFluctuatingCharges() > 0) {
79          hasFlucQ_ = true;
74 –        fqConstraints_ = new FluctuatingChargeConstraints(info_);        
80        }
81      }
82  
# Line 91 | Line 96 | namespace OpenMD {
96        }
97      }
98      
99 <    fqConstraints_ = new FluctuatingChargeConstraints(info_);
100 <    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
99 >    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_,
100 >                                                 fqConstraints_);
101 >
102      DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords();
103 <    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords);
103 >    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()),
104 >                    initCoords);
105 >
106      EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);      
107 +
108      OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
109  
110 <    DumpStatusFunction dsf(info_);  // we want a dump file written every iteration
110 >    DumpStatusFunction dsf(info_);  // we want a dump file written
111 >                                    // every iteration
112  
113      minim->minimize(problem, endCriteria);
114    }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines