| 46 |
|
|
| 47 |
|
namespace oopse { |
| 48 |
|
|
| 49 |
< |
GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len) |
| 50 |
< |
: RadialDistrFunc(info, filename, sele1, sele2, len){ |
| 49 |
> |
GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
| 50 |
> |
: RadialDistrFunc(info, filename, sele1, sele2){ |
| 51 |
|
|
| 52 |
< |
histogram_.resize(nbins_); |
| 53 |
< |
avgGofr_.resize(nbins_); |
| 52 |
> |
deltaR_ = len_ /nRBins_; |
| 53 |
> |
|
| 54 |
> |
histogram_.resize(nRBins_); |
| 55 |
> |
avgGofr_.resize(nRBins_); |
| 56 |
> |
|
| 57 |
> |
setOutputName(getPrefix(filename) + ".gr"); |
| 58 |
|
} |
| 59 |
|
|
| 60 |
|
|
| 61 |
|
void GofR::preProcess() { |
| 58 |
– |
avgGofr_.resize(nbins_); |
| 62 |
|
std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0); |
| 63 |
|
} |
| 64 |
|
|
| 72 |
|
|
| 73 |
|
double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
| 74 |
|
double pairDensity = npairs_ /volume; |
| 75 |
< |
double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0; |
| 75 |
> |
double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
| 76 |
|
|
| 77 |
|
for(int i = 0 ; i < histogram_.size(); ++i){ |
| 78 |
|
|
| 99 |
|
|
| 100 |
|
double distance = r12.length(); |
| 101 |
|
|
| 102 |
< |
int whichBin = distance / deltaR_; |
| 103 |
< |
histogram_[whichBin] ++; |
| 104 |
< |
npairs_++; |
| 102 |
> |
if (distance < len_) { |
| 103 |
> |
int whichBin = distance / deltaR_; |
| 104 |
> |
++histogram_[whichBin]; |
| 105 |
> |
++npairs_; |
| 106 |
> |
} |
| 107 |
|
} |
| 108 |
|
|
| 109 |
|
|
