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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
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* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
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< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 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 |
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* distribution. |
| 28 |
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* 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 |
+ |
* |
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+ |
* 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, 24107 (2008). |
| 39 |
+ |
* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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#ifndef APPLICATIONS_STATICPROPS_GOFR_HPP |
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#define APPLICATIONS_STATICPROPS_GOFR_HPP |
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|
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#include "applications/staticProps/RadialDistrFunc.hpp" |
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namespace oopse { |
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> |
namespace OpenMD { |
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|
|
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class GofR : public RadialDistrFunc { |
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> |
class GofR : public RadialDistrFunc { |
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|
|
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public: |
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< |
GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2); |
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> |
public: |
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> |
GofR(SimInfo* info, const std::string& filename, const std::string& sele1, |
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> |
const std::string& sele2, RealType len, int nrbins); |
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|
|
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+ |
int getNRBins() { |
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+ |
return nRBins_; |
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+ |
} |
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|
|
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< |
void setNRBins(int nbins) { |
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< |
assert(nbins > 0); |
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< |
nRBins_ = nbins; |
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< |
deltaR_ = len_ / nRBins_; |
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< |
histogram_.resize(nRBins_); |
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< |
avgGofr_.resize(nRBins_); |
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< |
} |
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< |
|
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< |
int getNRBins() { |
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< |
return nRBins_; |
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< |
} |
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< |
|
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< |
void setLength(double len) { |
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< |
len_ = len; |
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< |
deltaR_ = len_ /nRBins_; |
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< |
} |
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< |
|
| 70 |
< |
double getLength() { |
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< |
return len_; |
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< |
} |
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> |
RealType getLength() { |
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> |
return len_; |
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> |
} |
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|
|
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< |
private: |
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> |
private: |
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|
|
| 63 |
< |
virtual void preProcess(); |
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< |
virtual void initalizeHistogram(); |
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< |
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
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< |
virtual void processHistogram(); |
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> |
virtual void preProcess(); |
| 64 |
> |
virtual void initalizeHistogram(); |
| 65 |
> |
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
| 66 |
> |
virtual void processHistogram(); |
| 67 |
|
|
| 68 |
< |
virtual void writeRdf(); |
| 68 |
> |
virtual void writeRdf(); |
| 69 |
|
|
| 70 |
< |
double len_; |
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< |
int nRBins_; |
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< |
double deltaR_; |
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> |
RealType len_; |
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> |
int nRBins_; |
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> |
RealType deltaR_; |
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|
|
| 74 |
< |
std::vector<int> histogram_; |
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< |
std::vector<double> avgGofr_; |
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< |
}; |
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> |
std::vector<int> histogram_; |
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> |
std::vector<RealType> avgGofr_; |
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> |
}; |
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|
|
| 78 |
|
} |
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|
#endif |
