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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
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branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1739 by gezelter, Tue Jun 5 17:58:55 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 48 | Line 48
48   #include "optimization/StatusFunction.hpp"
49   #include "optimization/OptimizationFactory.hpp"
50  
51 –
52 –
51   #ifdef IS_MPI
52   #include <mpi.h>
53   #endif
# Line 57 | Line 55 | namespace OpenMD {
55   using namespace QuantLib;
56   namespace OpenMD {
57  
58 <  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info,
59 <                                                           ForceManager* fm) :
62 <    info_(info), forceMan_(fm), hasFlucQ_(false) {
58 >  FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) :
59 >    info_(info), hasFlucQ_(false), forceMan_(NULL) {
60      
61 +    Globals* simParams = info_->getSimParams();
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 +  }
74 +
75 +  void FluctuatingChargePropagator::initialize() {
76 +
77      if (info_->usesFluctuatingCharges()) {
78        if (info_->getNFluctuatingCharges() > 0) {
66 –        
79          hasFlucQ_ = true;
68 –        Globals* simParams = info_->getSimParams();
69 –        fqParams_ = simParams->getFluctuatingChargeParameters();
70 –        
80        }
81      }
73 –  }
82  
75 –  void FluctuatingChargePropagator::initialize() {
76 –
83      if (!hasFlucQ_) return;
84  
85      SimInfo::MoleculeIterator i;
# Line 89 | Line 95 | namespace OpenMD {
95          atom->setFlucQVel(0.0);
96        }
97      }
92 –
93 –    std::cerr << "doing a minimization\n";
98      
99 <    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 <    minim->minimize(problem, endCriteria);
110 >    DumpStatusFunction dsf(info_);  // we want a dump file written
111 >                                    // every iteration
112  
113 +    minim->minimize(problem, endCriteria);
114    }
115  
105 –
116    void FluctuatingChargePropagator::applyConstraints() {
117      if (!hasFlucQ_) return;
108 –
118      fqConstraints_->applyConstraints();
119    }
120   }

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