public class APRDFAnalysis extends BaseAnalysis
Follows the work by Fernandez et al..
Here, we use a scaling factor equal to: 1 / <# atoms>
Modifier and Type | Field and Description |
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protected double |
AccuracyFactor
Accuracy factor.
|
protected double |
B
Smoothing factor in PRDF expression
|
protected double |
CutoffDistance
Cutoff distance used when computing radial distribution function.
|
protected PairDistanceAnalysis |
DistanceComputer
Tool used to compute pair distances
|
protected int |
NWindows
Number of points of the RDF to sample.
|
Structure
Constructor and Description |
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APRDFAnalysis() |
Modifier and Type | Method and Description |
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double[] |
computeAPRDF(double[] properties)
Compute the AP-RDF of this structure.
|
double[] |
getEvaluationDistances()
Get the distances at which the PRDF should be analyzed
|
protected void |
precompute()
Perform any kind of computations that should only be performed once.
|
void |
setCutoffDistance(double cutoffDistance)
Set the cutoff distance for radial distribution function
|
void |
setNWindows(int n)
Set the number of points at which to evaluate AP-RDF
|
void |
setSmoothingFactor(double B)
Set smoothing factor used when computing PRDF.
|
analyzeStructure, recompute
protected double CutoffDistance
protected int NWindows
protected PairDistanceAnalysis DistanceComputer
protected double B
protected double AccuracyFactor
protected void precompute() throws java.lang.Exception
BaseAnalysis
precompute
in class BaseAnalysis
java.lang.Exception
- If computation failspublic void setSmoothingFactor(double B)
B
- Smoothing factorpublic void setCutoffDistance(double cutoffDistance)
cutoffDistance
- Desired cutoff distancepublic void setNWindows(int n)
n
- Desired number of windowspublic double[] computeAPRDF(double[] properties)
properties
- Properties of each atom typepublic double[] getEvaluationDistances()