| 64 |
|
* P. J. Steinhart, D. R. Nelson, and M. Ronchetti, |
| 65 |
|
* Phys. Rev. B, 28, 784 (1983). |
| 66 |
|
* |
| 67 |
< |
* A somewhat more useful reference which has formulae for these order |
| 68 |
< |
* parameters for individual atoms is: |
| 67 |
> |
* A somewhat more useful reference which has formulae for these |
| 68 |
> |
* order parameters for individual atoms is: |
| 69 |
|
* |
| 70 |
|
* "Numerical calculation of the rate of crystal nucleation in a |
| 71 |
< |
* Lennard-Jones system at moderate undercooling," by |
| 72 |
< |
* Pieter Rein ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel, |
| 71 |
> |
* Lennard-Jones system at moderate undercooling," by Pieter Rein |
| 72 |
> |
* ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel, |
| 73 |
|
* J. Chem. Phys. 104, pp. 9932-9947 (1996). |
| 74 |
|
* |
| 75 |
< |
* Note that this version uses a single cutoff radius to decide |
| 75 |
> |
* Note that this version uses a single cutoff radius to decide |
| 76 |
|
* membership in the list of neighbors, and does not have use a |
| 77 |
< |
* distance-dependent weighting as used in the second reference above. |
| 77 |
> |
* distance-dependent weighting as used in the second reference |
| 78 |
> |
* above. |
| 79 |
|
* |
| 80 |
|
* The selection script can be utilized to look at specific types of |
| 81 |
< |
* central atoms. A dynamic selector can also be utilized. By default, |
| 82 |
< |
* this class computes the Q_{l} and \hat{W}_{l} parameters up to l = 12. |
| 83 |
< |
* The completed configurational averages of these values as |
| 84 |
< |
* well as the distributions of atomic q_{l} and \hat{w}_{l} values |
| 85 |
< |
* are then placed in .boq and .bow files. |
| 81 |
> |
* central atoms. A dynamic selector can also be utilized. By |
| 82 |
> |
* default, this class computes the \f[ Q_{l} \f] and |
| 83 |
> |
* \f[ \hat{W}_{l} \f] parameters up to \f[ l = 12 \f]. The |
| 84 |
> |
* completed configurational averages of these values as well as the |
| 85 |
> |
* distributions of atomic \f[ q_{l} \f] and \f[ \hat{w}_{l} \f] |
| 86 |
> |
* values are then placed in .boq and .bow files. |
| 87 |
|
*/ |
| 88 |
|
class BOPofR : public StaticAnalyser{ |
| 89 |
|
public: |
| 108 |
|
static const int lMax_ = 6; |
| 109 |
|
int frameCounter_; |
| 110 |
|
int nBins_; |
| 111 |
< |
RealType len_; |
| 112 |
< |
RealType deltaR_; |
| 111 |
> |
RealType len_; |
| 112 |
> |
RealType deltaR_; |
| 113 |
|
|
| 114 |
|
std::map<std::pair<int,int>,int> m2Min; |
| 115 |
|
std::map<std::pair<int,int>,int> m2Max; |
