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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.cpp
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branches/development/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1748 by gezelter, Wed Jun 6 19:54:09 2012 UTC vs.
trunk/src/flucq/FluctuatingChargePropagator.cpp (file contents), Revision 1969 by gezelter, Wed Feb 26 14:14:50 2014 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), initialized_(false) {
60      
61 +    Globals* simParams = info_->getSimParams();
62 +    fqParams_ = simParams->getFluctuatingChargeParameters();    
63 +  }
64 +
65 +  FluctuatingChargePropagator::~FluctuatingChargePropagator() {
66 +  }
67 +
68 +  void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) {
69 +    forceMan_ = forceMan;
70 +  }
71 +
72 +  void FluctuatingChargePropagator::initialize() {
73      if (info_->usesFluctuatingCharges()) {
74        if (info_->getNFluctuatingCharges() > 0) {
66 –        
75          hasFlucQ_ = true;
76 <        Globals* simParams = info_->getSimParams();
77 <        fqParams_ = simParams->getFluctuatingChargeParameters();
70 <        
76 >        fqConstraints_ = new FluctuatingChargeConstraints(info_);
77 >        fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions());
78        }
79      }
80 <  }
80 >    
81 >    if (!hasFlucQ_) {
82 >      initialized_ = true;
83 >      return;
84 >    }
85  
75 –  void FluctuatingChargePropagator::initialize() {
76 –
77 –    if (!hasFlucQ_) return;
78 –
86      SimInfo::MoleculeIterator i;
87      Molecule::FluctuatingChargeIterator  j;
88      Molecule* mol;
# Line 85 | Line 92 | namespace OpenMD {
92           mol = info_->nextMolecule(i)) {
93        for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
94             atom = mol->nextFluctuatingCharge(j)) {
95 <        atom->setFlucQPos(0.0);
96 <        atom->setFlucQVel(0.0);
95 >        cerr << " starts with = " << atom->getFlucQPos() << "\n";
96 >        //atom->setFlucQPos(0.0);
97 >        //atom->setFlucQVel(0.0);
98        }
99      }
92 –
93 –    std::cerr << "doing a minimization\n";
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
113 +                                    // every iteration
114      minim->minimize(problem, endCriteria);
115 <
115 >    cerr << "back from minim\n";
116 >    initialized_ = true;
117    }
118  
106 –
119    void FluctuatingChargePropagator::applyConstraints() {
120 +    if (!initialized_) initialize();
121      if (!hasFlucQ_) return;
109 –
122      fqConstraints_->applyConstraints();
123    }
124   }

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