93 |
|
Vector3d pos1 = sd1->getPos(); |
94 |
|
Vector3d pos2 = sd2->getPos(); |
95 |
|
Vector3d r12 = pos1 - pos2; |
96 |
< |
currentSnapshot_->wrapVector(r12); |
96 |
> |
if (usePeriodicBoundaryConditions_) |
97 |
> |
currentSnapshot_->wrapVector(r12); |
98 |
|
Vector3d dipole1 = sd1->getElectroFrame().getColumn(2); |
99 |
|
Vector3d dipole2 = sd2->getElectroFrame().getColumn(2); |
100 |
|
|
103 |
|
dipole2.normalize(); |
104 |
|
|
105 |
|
|
106 |
< |
double cosAngle1 = dot(r12, dipole1); |
107 |
< |
double cosAngle2 = dot(dipole1, dipole2); |
106 |
> |
RealType cosAngle1 = dot(r12, dipole1); |
107 |
> |
RealType cosAngle2 = dot(dipole1, dipole2); |
108 |
|
|
109 |
< |
double halfBin = (nAngleBins_ - 1) * 0.5; |
109 |
> |
RealType halfBin = (nAngleBins_ - 1) * 0.5; |
110 |
|
int angleBin1 = halfBin * (cosAngle1 + 1.0); |
111 |
< |
int angleBin2 = halfBin * (cosAngle1 + 1.0); |
111 |
> |
int angleBin2 = halfBin * (cosAngle2 + 1.0); |
112 |
|
|
113 |
< |
++histogram_[angleBin1][angleBin1]; |
113 |
> |
++histogram_[angleBin1][angleBin2]; |
114 |
|
++npairs_; |
115 |
|
} |
116 |
|
|
122 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
123 |
|
rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
124 |
|
for (int i = 0; i < avgGofr_.size(); ++i) { |
125 |
< |
double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
125 |
> |
RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
126 |
|
|
127 |
|
for(int j = 0; j < avgGofr_[i].size(); ++j) { |
128 |
< |
double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
128 |
> |
RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
129 |
|
rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t"; |
130 |
|
} |
131 |
|
|