| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 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 |
|
#ifndef APPLICATIONS_STATICPROPS_GOFRZ_HPP |
| 43 |
|
#define APPLICATIONS_STATICPROPS_GOFRZ_HPP |
| 45 |
|
#include "applications/staticProps/RadialDistrFunc.hpp" |
| 46 |
|
namespace OpenMD { |
| 47 |
|
|
| 48 |
< |
class GofRZ : public RadialDistrFunc { |
| 48 |
> |
class GofRZ : public RadialDistrFunc { |
| 49 |
|
|
| 50 |
< |
public: |
| 51 |
< |
GofRZ(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nZBins); |
| 50 |
> |
public: |
| 51 |
> |
GofRZ(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, RealType zlen, int nrbins, int nZBins); |
| 52 |
|
|
| 53 |
< |
int getNRBins() { |
| 54 |
< |
return nRBins_; |
| 55 |
< |
} |
| 53 |
> |
int getNRBins() { |
| 54 |
> |
return nRBins_; |
| 55 |
> |
} |
| 56 |
|
|
| 57 |
< |
RealType getLength() { |
| 58 |
< |
return len_; |
| 59 |
< |
} |
| 57 |
> |
RealType getLength() { |
| 58 |
> |
return len_; |
| 59 |
> |
} |
| 60 |
|
|
| 61 |
< |
int getNZBins() {return nZBins_;} |
| 61 |
> |
int getNZBins() {return nZBins_;} |
| 62 |
|
|
| 63 |
< |
private: |
| 63 |
> |
private: |
| 64 |
|
|
| 65 |
< |
virtual void preProcess(); |
| 66 |
< |
virtual void initalizeHistogram(); |
| 67 |
< |
virtual void processHistogram(); |
| 68 |
< |
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
| 65 |
> |
virtual void preProcess(); |
| 66 |
> |
virtual void initializeHistogram(); |
| 67 |
> |
virtual void processHistogram(); |
| 68 |
> |
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
| 69 |
|
|
| 70 |
< |
virtual void writeRdf(); |
| 70 |
> |
virtual void writeRdf(); |
| 71 |
|
|
| 72 |
< |
RealType len_; |
| 73 |
< |
RealType zLen_; |
| 74 |
< |
int nRBins_; |
| 75 |
< |
RealType deltaR_; |
| 76 |
< |
int nZBins_; |
| 77 |
< |
RealType deltaZ_; |
| 72 |
> |
RealType len_; |
| 73 |
> |
RealType zLen_; |
| 74 |
> |
int nRBins_; |
| 75 |
> |
RealType deltaR_; |
| 76 |
> |
int nZBins_; |
| 77 |
> |
RealType deltaZ_; |
| 78 |
|
|
| 79 |
< |
std::vector<std::vector<int> > histogram_; |
| 80 |
< |
std::vector<std::vector<RealType> > avgGofr_; |
| 81 |
< |
int npairs_; |
| 82 |
< |
}; |
| 79 |
> |
std::vector<std::vector<int> > histogram_; |
| 80 |
> |
std::vector<std::vector<RealType> > avgGofr_; |
| 81 |
> |
int npairs_; |
| 82 |
> |
}; |
| 83 |
|
} |
| 84 |
|
#endif |
| 85 |
|
|
