| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
– |
#include "FluctuatingChargeConstraints.hpp" |
| 44 |
– |
#include "primitives/Molecule.hpp" |
| 45 |
– |
|
| 43 |
|
#ifdef IS_MPI |
| 44 |
|
#include <mpi.h> |
| 45 |
|
#endif |
| 46 |
|
|
| 47 |
+ |
#include "FluctuatingChargeConstraints.hpp" |
| 48 |
+ |
#include "primitives/Molecule.hpp" |
| 49 |
+ |
|
| 50 |
|
namespace OpenMD { |
| 51 |
|
|
| 52 |
|
FluctuatingChargeConstraints::FluctuatingChargeConstraints(SimInfo* info) : |
| 53 |
|
info_(info), constrainRegions_(false), hasFlucQ_(false), initialized_(false) { |
| 54 |
– |
|
| 54 |
|
} |
| 55 |
|
|
| 56 |
|
void FluctuatingChargeConstraints::initialize(){ |
| 99 |
|
void FluctuatingChargeConstraints::applyConstraints() { |
| 100 |
|
if (!initialized_) initialize(); |
| 101 |
|
if (!hasFlucQ_) return; |
| 102 |
+ |
|
| 103 |
|
SimInfo::MoleculeIterator i; |
| 104 |
|
Molecule::FluctuatingChargeIterator j; |
| 105 |
|
Molecule* mol; |
| 152 |
|
|
| 153 |
|
// do the same in the regions: |
| 154 |
|
if (constrainRegions_) { |
| 155 |
< |
for (int i = 0; i < regionForce_.size(); ++i) { |
| 155 |
> |
for (unsigned int i = 0; i < regionForce_.size(); ++i) { |
| 156 |
|
regionForce_[ i ] /= regionCharges_[ i ]; |
| 157 |
|
} |
| 158 |
|
} |
