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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
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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 1920 by jmichalk, Wed Jul 31 19:30:46 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 56 | Line 56 | namespace OpenMD {
56   namespace OpenMD {
57  
58    FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) :
59 <    info_(info), hasFlucQ_(false), forceMan_(NULL) {
59 >    info_(info), hasFlucQ_(false), forceMan_(NULL), initialized_(false) {
60      
61      Globals* simParams = info_->getSimParams();
62 <    fqParams_ = simParams->getFluctuatingChargeParameters();
62 >    fqParams_ = simParams->getFluctuatingChargeParameters();    
63    }
64  
65 +  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
66 +    if (fqConstraints_ != NULL) delete fqConstraints_;
67 +  }
68 +
69    void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
70      forceMan_ = forceMan;
71    }
72  
73    void FluctuatingChargePropagator::initialize() {
70 –
74      if (info_->usesFluctuatingCharges()) {
75        if (info_->getNFluctuatingCharges() > 0) {
76          hasFlucQ_ = true;
77 <        fqConstraints_ = new FluctuatingChargeConstraints(info_);        
77 >        fqConstraints_ = new FluctuatingChargeConstraints(info_);
78 >        fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions());
79        }
80      }
81 +    
82 +    if (!hasFlucQ_) {
83 +      initialized_ = true;
84 +      return;
85 +    }
86  
78 –    if (!hasFlucQ_) return;
79 –
87      SimInfo::MoleculeIterator i;
88      Molecule::FluctuatingChargeIterator  j;
89      Molecule* mol;
# Line 91 | Line 98 | namespace OpenMD {
98        }
99      }
100      
101 <    fqConstraints_ = new FluctuatingChargeConstraints(info_);
102 <    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
101 >    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_,
102 >                                                 fqConstraints_);
103 >
104      DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords();
105 <    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords);
105 >    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()),
106 >                    initCoords);
107 >
108      EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);      
109 +
110      OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
111  
112 <    DumpStatusFunction dsf(info_);  // we want a dump file written every iteration
113 <
112 >    DumpStatusFunction dsf(info_);  // we want a dump file written
113 >                                    // every iteration
114      minim->minimize(problem, endCriteria);
115 +    initialized_ = true;
116    }
117  
118    void FluctuatingChargePropagator::applyConstraints() {
119 +    if (!initialized_) initialize();
120      if (!hasFlucQ_) return;
121      fqConstraints_->applyConstraints();
122    }

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