| 99 |
|
: StaticAnalyser(info, filename), selectionScript1_(sele1), |
| 100 |
|
evaluator1_(info), evaluator2_(info), seleMan1_(info), seleMan2_(info), |
| 101 |
|
nThetaBins_(nthetabins), seleOffset_(seleOffset), |
| 102 |
< |
doVect_(false), doOffset_(true) { |
| 102 |
> |
doVect_(false), doOffset_(true), doOffset2_(false) { |
| 103 |
|
|
| 104 |
|
setOutputName(getPrefix(filename) + ".pAngle"); |
| 105 |
|
|
| 111 |
|
count_.resize(nThetaBins_); |
| 112 |
|
histogram_.resize(nThetaBins_); |
| 113 |
|
} |
| 114 |
+ |
|
| 115 |
+ |
pAngle::pAngle(SimInfo* info, const std::string& filename, |
| 116 |
+ |
const std::string& sele1, int seleOffset, int seleOffset2, |
| 117 |
+ |
int nthetabins) |
| 118 |
+ |
: StaticAnalyser(info, filename), selectionScript1_(sele1), |
| 119 |
+ |
evaluator1_(info), evaluator2_(info), seleMan1_(info), seleMan2_(info), |
| 120 |
+ |
nThetaBins_(nthetabins), seleOffset_(seleOffset), |
| 121 |
+ |
seleOffset2_(seleOffset2), |
| 122 |
+ |
doVect_(false), doOffset_(true), doOffset2_(true) { |
| 123 |
+ |
|
| 124 |
+ |
setOutputName(getPrefix(filename) + ".pAngle"); |
| 125 |
+ |
|
| 126 |
+ |
evaluator1_.loadScriptString(sele1); |
| 127 |
+ |
if (!evaluator1_.isDynamic()) { |
| 128 |
+ |
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
| 129 |
+ |
} |
| 130 |
+ |
|
| 131 |
+ |
count_.resize(nThetaBins_); |
| 132 |
+ |
histogram_.resize(nThetaBins_); |
| 133 |
+ |
} |
| 134 |
|
|
| 135 |
|
void pAngle::process() { |
| 136 |
|
Molecule* mol; |
| 202 |
|
// This will require careful rewriting if StaticProps is |
| 203 |
|
// ever parallelized. For an example, see |
| 204 |
|
// Thermo::getTaggedAtomPairDistance |
| 205 |
+ |
Vector3d r1; |
| 206 |
|
|
| 207 |
< |
int sd2Index = sd1->getGlobalIndex() + seleOffset_; |
| 208 |
< |
sd2 = info_->getIOIndexToIntegrableObject(sd2Index); |
| 209 |
< |
|
| 210 |
< |
Vector3d r1 = CenterOfMass - sd1->getPos(); |
| 207 |
> |
if (doOffset2_) { |
| 208 |
> |
int sd1Aind = sd1->getGlobalIndex() + seleOffset2_; |
| 209 |
> |
StuntDouble* sd1A = info_->getIOIndexToIntegrableObject(sd1Aind); |
| 210 |
> |
r1 = CenterOfMass - sd1A->getPos(); |
| 211 |
> |
} else { |
| 212 |
> |
r1 = CenterOfMass - sd1->getPos(); |
| 213 |
> |
} |
| 214 |
> |
|
| 215 |
|
if (usePeriodicBoundaryConditions_) |
| 216 |
|
currentSnapshot_->wrapVector(r1); |
| 217 |
< |
|
| 217 |
> |
|
| 218 |
> |
|
| 219 |
> |
int sd2Index = sd1->getGlobalIndex() + seleOffset_; |
| 220 |
> |
sd2 = info_->getIOIndexToIntegrableObject(sd2Index); |
| 221 |
> |
|
| 222 |
|
Vector3d r2 = CenterOfMass - sd2->getPos(); |
| 223 |
|
if (usePeriodicBoundaryConditions_) |
| 224 |
|
currentSnapshot_->wrapVector(r1); |
