68 |
|
|
69 |
|
void GofRAngle::processHistogram() { |
70 |
|
|
71 |
+ |
int nPairs = getNPairs(); |
72 |
|
double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
73 |
< |
double pairDensity = npairs_ /volume; |
74 |
< |
double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0; |
73 |
> |
double pairDensity = nPairs /volume; |
74 |
> |
double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
75 |
|
|
76 |
|
for(int i = 0 ; i < histogram_.size(); ++i){ |
77 |
|
|
101 |
|
double distance = r12.length(); |
102 |
|
int whichRBin = distance / deltaR_; |
103 |
|
|
104 |
< |
|
105 |
< |
double cosAngle = evaluateAngle(sd1, sd2); |
106 |
< |
double halfBin = (nAngleBins_ - 1) * 0.5; |
107 |
< |
int whichThetaBin = halfBin * (cosAngle + 1.0) |
108 |
< |
++histogram_[whichRBin][whichThetaBin]; |
109 |
< |
|
110 |
< |
++npairs_; |
104 |
> |
if (distance <= len_) { |
105 |
> |
double cosAngle = evaluateAngle(sd1, sd2); |
106 |
> |
double halfBin = (nAngleBins_ - 1) * 0.5; |
107 |
> |
int whichThetaBin = halfBin * (cosAngle + 1.0); |
108 |
> |
++histogram_[whichRBin][whichThetaBin]; |
109 |
> |
|
110 |
> |
++npairs_; |
111 |
> |
} |
112 |
|
} |
113 |
|
|
114 |
|
void GofRAngle::writeRdf() { |
141 |
|
Vector3d r12 = pos1 - pos2; |
142 |
|
currentSnapshot_->wrapVector(r12); |
143 |
|
r12.normalize(); |
144 |
< |
Vector3d dipole = sd1->getElectroFrame().getColumn(2)£» |
144 |
> |
Vector3d dipole = sd1->getElectroFrame().getColumn(2); |
145 |
|
dipole.normalize(); |
146 |
< |
return dot(); |
146 |
> |
return dot(r12, dipole); |
147 |
|
} |
148 |
|
|
149 |
|
double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) { |
150 |
|
Vector3d v1 = sd1->getElectroFrame().getColumn(2); |
151 |
|
Vector3d v2 = sd1->getElectroFrame().getColumn(2); |
152 |
+ |
v1.normalize(); |
153 |
+ |
v2.normalize(); |
154 |
+ |
return dot(v1, v2); |
155 |
|
} |
156 |
|
|
157 |
|
|