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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 1756 by gezelter, Mon Jun 18 18:23:20 2012 UTC vs.
Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC

# Line 57 | Line 57 | namespace OpenMD {
57   using namespace QuantLib;
58   namespace OpenMD {
59  
60 <  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info,
61 <                                                           ForceManager* fm) :
62 <    info_(info), forceMan_(fm), hasFlucQ_(false) {
60 >  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) :
61 >    info_(info), hasFlucQ_(false), forceMan_(NULL) {
62      
63 +    Globals* simParams = info_->getSimParams();
64 +    fqParams_ = simParams->getFluctuatingChargeParameters();
65 +
66 +  }
67 +
68 +  void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
69 +    forceMan_ = forceMan;
70 +  }
71 +
72 +  void FluctuatingChargePropagator::initialize() {
73 +
74      if (info_->usesFluctuatingCharges()) {
75        if (info_->getNFluctuatingCharges() > 0) {
66 –        
76          hasFlucQ_ = true;
77 <        Globals* simParams = info_->getSimParams();
69 <        fqParams_ = simParams->getFluctuatingChargeParameters();
70 <        fqConstraints_ = new FluctuatingChargeConstraints(info_);
71 <        
77 >        fqConstraints_ = new FluctuatingChargeConstraints(info_);        
78        }
79      }
74 –  }
80  
76 –  void FluctuatingChargePropagator::initialize() {
77 –
81      if (!hasFlucQ_) return;
82  
83      SimInfo::MoleculeIterator i;
# Line 90 | Line 93 | namespace OpenMD {
93          atom->setFlucQVel(0.0);
94        }
95      }
93 –
94 –    std::cerr << "doing a minimization\n";
96      
97      fqConstraints_ = new FluctuatingChargeConstraints(info_);
98      FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
# Line 100 | Line 101 | namespace OpenMD {
101      EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);      
102      OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
103  
104 <    DumpStatusFunction dsf(info_);                           // we want a dump file written every iteration
104 >    DumpStatusFunction dsf(info_);  // we want a dump file written every iteration
105  
106      minim->minimize(problem, endCriteria);
106 –    cerr << "Finished minimization\n";
107 –    for (mol = info_->beginMolecule(i); mol != NULL;
108 –         mol = info_->nextMolecule(i)) {
109 –      for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
110 –           atom = mol->nextFluctuatingCharge(j)) {
111 –        cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n";
112 –      }
113 –    }
114 –    // std::cerr << "after minim\n";
115 –    // for (mol = info_->beginMolecule(i); mol != NULL;
116 –    //      mol = info_->nextMolecule(i)) {
117 –    //   for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
118 –    //        atom = mol->nextFluctuatingCharge(j)) {
119 –    //     cerr << "q = " << atom->getFlucQPos(0.0) << "\n";
120 –    //   }
121 –    // }
107  
123 –
108    }
109  
126 –
110    void FluctuatingChargePropagator::applyConstraints() {
111      if (!hasFlucQ_) return;
112  

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