| 1 |
/* |
| 2 |
* Copyright (c) 2012 The University of Notre Dame. All Rights Reserved. |
| 3 |
* |
| 4 |
* The University of Notre Dame grants you ("Licensee") a |
| 5 |
* non-exclusive, royalty free, license to use, modify and |
| 6 |
* redistribute this software in source and binary code form, provided |
| 7 |
* that the following conditions are met: |
| 8 |
* |
| 9 |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
* notice, this list of conditions and the following disclaimer. |
| 11 |
* |
| 12 |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
* notice, this list of conditions and the following disclaimer in the |
| 14 |
* documentation and/or other materials provided with the |
| 15 |
* distribution. |
| 16 |
* |
| 17 |
* This software is provided "AS IS," without a warranty of any |
| 18 |
* kind. All express or implied conditions, representations and |
| 19 |
* warranties, including any implied warranty of merchantability, |
| 20 |
* fitness for a particular purpose or non-infringement, are hereby |
| 21 |
* excluded. The University of Notre Dame and its licensors shall not |
| 22 |
* be liable for any damages suffered by licensee as a result of |
| 23 |
* using, modifying or distributing the software or its |
| 24 |
* derivatives. In no event will the University of Notre Dame or its |
| 25 |
* licensors be liable for any lost revenue, profit or data, or for |
| 26 |
* direct, indirect, special, consequential, incidental or punitive |
| 27 |
* damages, however caused and regardless of the theory of liability, |
| 28 |
* arising out of the use of or inability to use software, even if the |
| 29 |
* University of Notre Dame has been advised of the possibility of |
| 30 |
* such damages. |
| 31 |
* |
| 32 |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
* research, please cite the appropriate papers when you publish your |
| 34 |
* work. Good starting points are: |
| 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, 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 |
*/ |
| 42 |
|
| 43 |
#include "flucq/FluctuatingChargePropagator.hpp" |
| 44 |
#include "flucq/FluctuatingChargeObjectiveFunction.hpp" |
| 45 |
#include "optimization/Constraint.hpp" |
| 46 |
#include "optimization/Problem.hpp" |
| 47 |
#include "optimization/EndCriteria.hpp" |
| 48 |
#include "optimization/StatusFunction.hpp" |
| 49 |
#include "optimization/OptimizationFactory.hpp" |
| 50 |
|
| 51 |
#ifdef IS_MPI |
| 52 |
#include <mpi.h> |
| 53 |
#endif |
| 54 |
|
| 55 |
using namespace QuantLib; |
| 56 |
namespace OpenMD { |
| 57 |
|
| 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) { |
| 79 |
hasFlucQ_ = true; |
| 80 |
} |
| 81 |
} |
| 82 |
|
| 83 |
if (!hasFlucQ_) return; |
| 84 |
|
| 85 |
SimInfo::MoleculeIterator i; |
| 86 |
Molecule::FluctuatingChargeIterator j; |
| 87 |
Molecule* mol; |
| 88 |
Atom* atom; |
| 89 |
|
| 90 |
for (mol = info_->beginMolecule(i); mol != NULL; |
| 91 |
mol = info_->nextMolecule(i)) { |
| 92 |
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 93 |
atom = mol->nextFluctuatingCharge(j)) { |
| 94 |
atom->setFlucQPos(0.0); |
| 95 |
atom->setFlucQVel(0.0); |
| 96 |
} |
| 97 |
} |
| 98 |
|
| 99 |
FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, |
| 100 |
fqConstraints_); |
| 101 |
|
| 102 |
DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords(); |
| 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 |
DumpStatusFunction dsf(info_); // we want a dump file written |
| 111 |
// every iteration |
| 112 |
|
| 113 |
minim->minimize(problem, endCriteria); |
| 114 |
} |
| 115 |
|
| 116 |
void FluctuatingChargePropagator::applyConstraints() { |
| 117 |
if (!hasFlucQ_) return; |
| 118 |
fqConstraints_->applyConstraints(); |
| 119 |
} |
| 120 |
} |
