| 122 |
|
RealType particleDensity = 3.0 * info_->getNGlobalMolecules() / (4.0 * NumericConstant::PI * pow(particleR_,3)); |
| 123 |
|
RealType pairConstant = ( 4.0 * NumericConstant::PI * particleDensity ) / 3.0; |
| 124 |
|
|
| 125 |
< |
for(int i = 0 ; i < histogram_.size(); ++i){ |
| 125 |
> |
for(unsigned int i = 0 ; i < histogram_.size(); ++i){ |
| 126 |
|
|
| 127 |
|
RealType rLower = i * deltaR_; |
| 128 |
|
RealType rUpper = rLower + deltaR_; |
| 141 |
|
if (rdfStream.is_open()) { |
| 142 |
|
rdfStream << "#radial density function rho(r)\n"; |
| 143 |
|
rdfStream << "#r\tcorrValue\n"; |
| 144 |
< |
for (int i = 0; i < avgRhoR_.size(); ++i) { |
| 144 |
> |
for (unsigned int i = 0; i < avgRhoR_.size(); ++i) { |
| 145 |
|
RealType r = deltaR_ * (i + 0.5); |
| 146 |
|
rdfStream << r << "\t" << avgRhoR_[i]/nProcessed_ << "\n"; |
| 147 |
|
} |