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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
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branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC vs.
trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 62 | Line 60 | namespace OpenMD {
60      
61      Globals* simParams = info_->getSimParams();
62      fqParams_ = simParams->getFluctuatingChargeParameters();
63 +    fqConstraints_ = new FluctuatingChargeConstraints(info_);
64 +  }
65  
66 +  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
67 +    if (fqConstraints_ != NULL) delete fqConstraints_;
68    }
69  
70    void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
# Line 74 | Line 76 | namespace OpenMD {
76      if (info_->usesFluctuatingCharges()) {
77        if (info_->getNFluctuatingCharges() > 0) {
78          hasFlucQ_ = true;
77 –        fqConstraints_ = new FluctuatingChargeConstraints(info_);        
79        }
80      }
81  
# Line 93 | Line 94 | namespace OpenMD {
94          atom->setFlucQVel(0.0);
95        }
96      }
96 –
97 –    std::cerr << "doing a minimization\n";
97      
98 <    fqConstraints_ = new FluctuatingChargeConstraints(info_);
99 <    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_);    
98 >    FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_,
99 >                                                 fqConstraints_);
100 >
101      DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords();
102 <    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords);
102 >    Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()),
103 >                    initCoords);
104 >
105      EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5);      
106 +
107      OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_);
108  
109 <    DumpStatusFunction dsf(info_);  // we want a dump file written every iteration
109 >    DumpStatusFunction dsf(info_);  // we want a dump file written
110 >                                    // every iteration
111  
112      minim->minimize(problem, endCriteria);
109 –    cerr << "Finished minimization\n";
110 –    for (mol = info_->beginMolecule(i); mol != NULL;
111 –         mol = info_->nextMolecule(i)) {
112 –      for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
113 –           atom = mol->nextFluctuatingCharge(j)) {
114 –        cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n";
115 –      }
116 –    }
113    }
114  
119 –
115    void FluctuatingChargePropagator::applyConstraints() {
116      if (!hasFlucQ_) return;
122 –
117      fqConstraints_->applyConstraints();
118    }
119   }

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