| 32 |
|
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
|
* research, please cite the appropriate papers when you publish your |
| 34 |
|
* work. Good starting points are: |
| 35 |
< |
* |
| 35 |
> |
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
< |
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 41 |
< |
* Created by J. Daniel Gezelter on 09/26/06. |
| 42 |
< |
* @author J. Daniel Gezelter |
| 43 |
< |
* @version $Id: BondOrderParameter.cpp 1442 2010-05-10 17:28:26Z gezelter $ |
| 44 |
< |
* |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
> |
* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |
| 42 |
|
*/ |
| 43 |
|
|
| 44 |
|
#include "applications/staticProps/TetrahedralityParamZ.hpp" |
| 51 |
|
#include <fstream> |
| 52 |
|
|
| 53 |
|
using namespace std; |
| 54 |
< |
|
| 55 |
< |
namespace OpenMD |
| 56 |
< |
{ |
| 57 |
< |
TetrahedralityParamZ::TetrahedralityParamZ(SimInfo* info, |
| 58 |
< |
const std::string& filename, |
| 59 |
< |
const std::string& sele, |
| 60 |
< |
double rCut, int nzbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan1_(info),seleMan2_(info), nZBins_(nzbins) |
| 61 |
< |
{ |
| 62 |
< |
//nZBins_ = 50; |
| 63 |
< |
//std ::cerrnZBins_:"<<nZBins_<<"\t"<<"nzbins:"<<nzbins<<endl; |
| 67 |
< |
// nZBins_ = 90; |
| 68 |
< |
//fixed numbe of bins |
| 69 |
< |
count_.resize(nZBins_); |
| 70 |
< |
sliceSDLists_.resize(nZBins_); |
| 71 |
< |
Qave_.resize(nZBins_); |
| 72 |
< |
|
| 73 |
< |
setOutputName(getPrefix(filename) + ".q"); |
| 54 |
> |
namespace OpenMD { |
| 55 |
> |
TetrahedralityParamZ::TetrahedralityParamZ(SimInfo* info, |
| 56 |
> |
const std::string& filename, |
| 57 |
> |
const std::string& sele1, |
| 58 |
> |
const std::string& sele2, |
| 59 |
> |
double rCut, int nzbins) |
| 60 |
> |
: StaticAnalyser(info, filename), |
| 61 |
> |
selectionScript1_(sele1), selectionScript2_(sele2), |
| 62 |
> |
seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info), |
| 63 |
> |
nZBins_(nzbins) { |
| 64 |
|
|
| 65 |
< |
evaluator_.loadScriptString(sele); |
| 66 |
< |
if (!evaluator_.isDynamic()) |
| 67 |
< |
{ |
| 68 |
< |
seleMan1_.setSelectionSet(evaluator_.evaluate()); |
| 69 |
< |
seleMan2_.setSelectionSet(evaluator_.evaluate()); |
| 70 |
< |
} |
| 71 |
< |
|
| 72 |
< |
// Set up cutoff radius: |
| 65 |
> |
evaluator1_.loadScriptString(sele1); |
| 66 |
> |
if (!evaluator1_.isDynamic()) { |
| 67 |
> |
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
| 68 |
> |
} |
| 69 |
> |
evaluator2_.loadScriptString(sele2); |
| 70 |
> |
if (!evaluator2_.isDynamic()) { |
| 71 |
> |
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
| 72 |
> |
} |
| 73 |
> |
|
| 74 |
> |
// Set up cutoff radius: |
| 75 |
|
rCut_ = rCut; |
| 76 |
|
|
| 77 |
< |
// Q can take values from 0 to 1 |
| 78 |
< |
MinQ_ = 0.0; |
| 79 |
< |
MaxQ_ = 1.1; |
| 80 |
< |
deltaQ_ = (MaxQ_ - MinQ_)/nzbins; |
| 77 |
> |
// fixed number of bins |
| 78 |
> |
sliceQ_.resize(nZBins_); |
| 79 |
> |
sliceCount_.resize(nZBins_); |
| 80 |
> |
std::fill(sliceQ_.begin(), sliceQ_.end(), 0.0); |
| 81 |
> |
std::fill(sliceCount_.begin(), sliceCount_.end(), 0); |
| 82 |
> |
|
| 83 |
> |
setOutputName(getPrefix(filename) + ".Qz"); |
| 84 |
|
} |
| 90 |
– |
|
| 91 |
– |
TetrahedralityParamZ::~TetrahedralityParamZ() |
| 92 |
– |
{ |
| 93 |
– |
Q_histogram_.clear(); |
| 94 |
– |
} |
| 85 |
|
|
| 86 |
< |
void TetrahedralityParamZ::initalizeHistogram() |
| 87 |
< |
{ |
| 88 |
< |
std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0); |
| 86 |
> |
TetrahedralityParamZ::~TetrahedralityParamZ() { |
| 87 |
> |
sliceQ_.clear(); |
| 88 |
> |
sliceCount_.clear(); |
| 89 |
> |
zBox_.clear(); |
| 90 |
|
} |
| 91 |
< |
|
| 92 |
< |
|
| 102 |
< |
|
| 103 |
< |
|
| 104 |
< |
void TetrahedralityParamZ::process() |
| 105 |
< |
{ |
| 91 |
> |
|
| 92 |
> |
void TetrahedralityParamZ::process() { |
| 93 |
|
Molecule* mol; |
| 94 |
|
StuntDouble* sd; |
| 95 |
|
StuntDouble* sd2; |
| 100 |
|
SimInfo::MoleculeIterator mi; |
| 101 |
|
Molecule::RigidBodyIterator rbIter; |
| 102 |
|
Vector3d vec; |
| 103 |
< |
Vector3d ri, rj, rk, rik, rkj, dposition, tposition; |
| 103 |
> |
Vector3d ri, rj, rk, rik, rkj; |
| 104 |
|
RealType r; |
| 105 |
|
RealType cospsi; |
| 106 |
|
RealType Qk; |
| 120 |
– |
|
| 107 |
|
std::vector<std::pair<RealType,StuntDouble*> > myNeighbors; |
| 108 |
< |
int isd1, isd2; |
| 109 |
< |
cerr << "After Creation of variables in TP:process()\n"; |
| 108 |
> |
int isd1; |
| 109 |
> |
int isd2; |
| 110 |
> |
|
| 111 |
|
DumpReader reader(info_, dumpFilename_); |
| 125 |
– |
cerr << "The DumpReader was created?\n"; |
| 126 |
– |
cerr << "nZbins: " << nZBins_ << "\n"; |
| 112 |
|
int nFrames = reader.getNFrames(); |
| 128 |
– |
frameCounter_ = 0; |
| 129 |
– |
nProcessed_=nFrames/step_; |
| 130 |
– |
reader.readFrame(0); |
| 131 |
– |
currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 132 |
– |
Mat3x3d hmat = currentSnapshot_->getHmat(); |
| 133 |
– |
zBox_.push_back(hmat(2,2)); |
| 134 |
– |
|
| 135 |
– |
RealType halfBoxZ_ = hmat(2,2) / 2.0; |
| 113 |
|
|
| 137 |
– |
Distorted_.clear(); |
| 138 |
– |
Tetrahedral_.clear(); |
| 139 |
– |
int i; |
| 140 |
– |
for(i=0;i<nZBins_;i++) { |
| 141 |
– |
sliceSDLists_[i].clear(); |
| 142 |
– |
} |
| 143 |
– |
|
| 144 |
– |
//LOOP OVER ALL FRAMES |
| 114 |
|
for (int istep = 0; istep < nFrames; istep += step_) { |
| 146 |
– |
int i; |
| 147 |
– |
for(i=0;i<nZBins_;i++) { |
| 148 |
– |
count_[i]=0; |
| 149 |
– |
} |
| 150 |
– |
|
| 115 |
|
reader.readFrame(istep); |
| 152 |
– |
frameCounter_++; |
| 116 |
|
currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 117 |
|
|
| 118 |
< |
if (evaluator_.isDynamic()) { |
| 119 |
< |
seleMan1_.setSelectionSet(evaluator_.evaluate()); |
| 120 |
< |
seleMan2_.setSelectionSet(evaluator_.evaluate()); |
| 118 |
> |
Mat3x3d hmat = currentSnapshot_->getHmat(); |
| 119 |
> |
zBox_.push_back(hmat(2,2)); |
| 120 |
> |
|
| 121 |
> |
RealType halfBoxZ_ = hmat(2,2) / 2.0; |
| 122 |
> |
|
| 123 |
> |
if (evaluator1_.isDynamic()) { |
| 124 |
> |
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
| 125 |
|
} |
| 126 |
< |
|
| 126 |
> |
|
| 127 |
> |
if (evaluator2_.isDynamic()) { |
| 128 |
> |
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
| 129 |
> |
} |
| 130 |
> |
|
| 131 |
|
// update the positions of atoms which belong to the rigidbodies |
| 132 |
|
for (mol = info_->beginMolecule(mi); mol != NULL; |
| 133 |
|
mol = info_->nextMolecule(mi)) { |
| 134 |
|
for (rb = mol->beginRigidBody(rbIter); rb != NULL; |
| 135 |
|
rb = mol->nextRigidBody(rbIter)) { |
| 136 |
|
rb->updateAtoms(); |
| 137 |
< |
} |
| 138 |
< |
} |
| 139 |
< |
|
| 137 |
> |
} |
| 138 |
> |
} |
| 139 |
> |
|
| 140 |
|
// outer loop is over the selected StuntDoubles: |
| 170 |
– |
int idk=0; |
| 141 |
|
for (sd = seleMan1_.beginSelected(isd1); sd != NULL; |
| 142 |
|
sd = seleMan1_.nextSelected(isd1)) { |
| 143 |
+ |
|
| 144 |
|
myIndex = sd->getGlobalIndex(); |
| 145 |
+ |
|
| 146 |
|
Qk = 1.0; |
| 147 |
< |
myNeighbors.clear(); |
| 148 |
< |
for(sd2 = seleMan2_.beginSelected(isd2); sd2 != NULL; |
| 149 |
< |
sd2 = seleMan2_.nextSelected(isd2)){ |
| 150 |
< |
if(sd2->getGlobalIndex() != myIndex){ |
| 147 |
> |
myNeighbors.clear(); |
| 148 |
> |
|
| 149 |
> |
for (sd2 = seleMan2_.beginSelected(isd2); sd2 != NULL; |
| 150 |
> |
sd2 = seleMan2_.nextSelected(isd2)) { |
| 151 |
> |
|
| 152 |
> |
if (sd2->getGlobalIndex() != myIndex) { |
| 153 |
> |
|
| 154 |
|
vec = sd->getPos() - sd2->getPos(); |
| 155 |
+ |
|
| 156 |
|
if (usePeriodicBoundaryConditions_) |
| 157 |
|
currentSnapshot_->wrapVector(vec); |
| 158 |
+ |
|
| 159 |
|
r = vec.length(); |
| 160 |
|
|
| 161 |
|
// Check to see if neighbor is in bond cutoff |
| 162 |
< |
if (r < rCut_) { |
| 162 |
> |
|
| 163 |
> |
if (r < rCut_) { |
| 164 |
|
myNeighbors.push_back(std::make_pair(r,sd2)); |
| 165 |
|
} |
| 166 |
|
} |
| 167 |
|
} |
| 168 |
|
|
| 169 |
|
// Sort the vector using predicate and std::sort |
| 170 |
< |
std::sort(myNeighbors.begin(), myNeighbors.end()); |
| 171 |
< |
//std::cerr << myNeighbors.size() << " neighbors within " << rCut_ << " A" << " \n"; |
| 172 |
< |
// Use only the 4 closest neighbors to do the rest of the work: |
| 173 |
< |
int nbors = myNeighbors.size() > 4 ? 4 : myNeighbors.size(); |
| 170 |
> |
std::sort(myNeighbors.begin(), myNeighbors.end()); |
| 171 |
> |
|
| 172 |
> |
// Use only the 4 closest neighbors to do the rest of the work: |
| 173 |
> |
|
| 174 |
> |
int nbors = myNeighbors.size()> 4 ? 4 : myNeighbors.size(); |
| 175 |
|
int nang = int (0.5 * (nbors * (nbors - 1))); |
| 176 |
< |
|
| 176 |
> |
|
| 177 |
|
rk = sd->getPos(); |
| 178 |
< |
for (int i = 0; i < nbors-1; i++) { |
| 178 |
> |
|
| 179 |
> |
for (int i = 0; i < nbors-1; i++) { |
| 180 |
> |
|
| 181 |
|
sdi = myNeighbors[i].second; |
| 182 |
|
ri = sdi->getPos(); |
| 183 |
|
rik = rk - ri; |
| 184 |
|
if (usePeriodicBoundaryConditions_) |
| 185 |
< |
currentSnapshot_->wrapVector(rik); |
| 185 |
> |
currentSnapshot_->wrapVector(rik); |
| 186 |
> |
|
| 187 |
|
rik.normalize(); |
| 188 |
|
|
| 189 |
< |
for (int j = i+1; j < nbors; j++) { |
| 189 |
> |
for (int j = i+1; j < nbors; j++) { |
| 190 |
> |
|
| 191 |
|
sdj = myNeighbors[j].second; |
| 192 |
|
rj = sdj->getPos(); |
| 193 |
|
rkj = rk - rj; |
| 195 |
|
currentSnapshot_->wrapVector(rkj); |
| 196 |
|
rkj.normalize(); |
| 197 |
|
|
| 198 |
< |
cospsi = dot(rik,rkj); |
| 198 |
> |
cospsi = dot(rik,rkj); |
| 199 |
|
|
| 200 |
|
// Calculates scaled Qk for each molecule using calculated |
| 201 |
|
// angles from 4 or fewer nearest neighbors. |
| 202 |
< |
Qk = Qk - (pow(cospsi + 1.0 / 3.0, 2) * 2.25 / nang); |
| 202 |
> |
Qk -= (pow(cospsi + 1.0 / 3.0, 2) * 2.25 / nang); |
| 203 |
|
} |
| 204 |
|
} |
| 205 |
< |
|
| 223 |
< |
//std::cerr<<nbors<<endl; |
| 205 |
> |
|
| 206 |
|
if (nang > 0) { |
| 207 |
< |
//collectHistogram(Qk); |
| 207 |
> |
if (usePeriodicBoundaryConditions_) |
| 208 |
> |
currentSnapshot_->wrapVector(rk); |
| 209 |
|
|
| 210 |
< |
// Saves positions of StuntDoubles & neighbors with |
| 211 |
< |
// distorted coordination (low Qk value) |
| 212 |
< |
if ((Qk < 0.55) && (Qk > 0.45)) { |
| 213 |
< |
Distorted_.push_back(sd); |
| 231 |
< |
dposition = sd->getPos(); |
| 232 |
< |
} |
| 233 |
< |
|
| 234 |
< |
// Saves positions of StuntDoubles & neighbors with |
| 235 |
< |
// tetrahedral coordination (high Qk value) |
| 236 |
< |
if (Qk > 0) { |
| 237 |
< |
Tetrahedral_.push_back(sd); |
| 238 |
< |
tposition = sd->getPos(); |
| 239 |
< |
} |
| 240 |
< |
|
| 241 |
< |
} |
| 242 |
< |
|
| 243 |
< |
//wrap the stuntdoubles into a cell |
| 244 |
< |
Vector3d pos = sd->getPos(); |
| 245 |
< |
if (usePeriodicBoundaryConditions_) |
| 246 |
< |
currentSnapshot_->wrapVector(pos); |
| 247 |
< |
sd->setPos(pos); |
| 248 |
< |
// shift molecules by half a box to have bins start at 0 |
| 249 |
< |
int binNo = int(nZBins_ * (halfBoxZ_ + pos.z()) / hmat(2,2)); |
| 250 |
< |
// Patrick took out the "halfBoxZ_" part in the line above to below |
| 251 |
< |
// int binNo = int(nZBins_ * (pos.z()) / hmat(2,2)); |
| 252 |
< |
sliceSDLists_[binNo].push_back(Qk); |
| 253 |
< |
idk++; |
| 254 |
< |
}//outer sd loop |
| 255 |
< |
}//istep loop |
| 256 |
< |
|
| 257 |
< |
//Averaging the value of Qk in each bin |
| 258 |
< |
for(int i=0; i< nZBins_; i++) { |
| 259 |
< |
RealType Qsum=0; |
| 260 |
< |
for (unsigned int k = 0; k < sliceSDLists_[i].size(); ++k) { |
| 261 |
< |
Qsum=Qsum+sliceSDLists_[i][k]; |
| 262 |
< |
count_[i]++; |
| 210 |
> |
int binNo = int(nZBins_ * (halfBoxZ_ + rk.z()) / hmat(2,2)); |
| 211 |
> |
sliceQ_[binNo] += Qk; |
| 212 |
> |
sliceCount_[binNo] += 1; |
| 213 |
> |
} |
| 214 |
|
} |
| 264 |
– |
//std::cerr<<"past averagin Qk"<<endl; |
| 265 |
– |
//std::cerr<<Qsum<<endl; |
| 266 |
– |
if(count_[i]!=0) { |
| 267 |
– |
Qave_.push_back(Qsum/count_[i]); |
| 268 |
– |
} |
| 269 |
– |
//std::cerr<<count[i]<<endl; |
| 215 |
|
} |
| 216 |
< |
//std::cerr<<"nZBins_ = "<< nZBins_<<endl; |
| 217 |
< |
//Writing bin#:<Qk> to a file |
| 273 |
< |
std::ofstream rdfStream(outputFilename_.c_str()); |
| 274 |
< |
if (rdfStream.is_open()) { |
| 275 |
< |
//rdfStream << "#QkZ\n"; |
| 276 |
< |
//rdfStream << "#nFrames:\t" << nProcessed_ << "\n"; |
| 277 |
< |
//rdfStream << "#selection: (" << selectionScript_ << ")\n"; |
| 278 |
< |
//rdfStream << "#z\tdensity\n"; |
| 279 |
< |
for (int i = 0; i < nZBins_; ++i) { |
| 280 |
< |
if(count_[i]!=0) { |
| 281 |
< |
rdfStream << ((hmat(2,2)*i)/nZBins_)+(hmat(2,2)/(2*nZBins_)) |
| 282 |
< |
<< "\t" << Qave_[i] << "\n"; |
| 283 |
< |
} |
| 284 |
< |
} |
| 285 |
< |
} |
| 286 |
< |
|
| 287 |
< |
writeOrderParameter(); |
| 288 |
< |
std::cerr << "number of distorted StuntDoubles = " |
| 289 |
< |
<< Distorted_.size() << "\n"; |
| 290 |
< |
std::cerr << "number of tetrahedral StuntDoubles = " |
| 291 |
< |
<< Tetrahedral_.size() << "\n"; |
| 292 |
< |
collectHistogram(Qk); |
| 293 |
< |
|
| 294 |
< |
}//void TetrahedralityParam::process() loop |
| 216 |
> |
writeQz(); |
| 217 |
> |
} |
| 218 |
|
|
| 219 |
< |
void TetrahedralityParamZ::collectHistogram(RealType Qk) { |
| 297 |
< |
//if (Qk > MinQ_ && Qk < MaxQ_) |
| 298 |
< |
// { |
| 299 |
< |
// int whichBin = int((Qk - MinQ_) / deltaQ_); |
| 300 |
< |
// Q_histogram_[whichBin] += 1; |
| 301 |
< |
// } |
| 302 |
< |
} |
| 219 |
> |
void TetrahedralityParamZ::writeQz() { |
| 220 |
|
|
| 221 |
< |
void TetrahedralityParamZ::writeOrderParameter() { |
| 222 |
< |
int nSelected = 0; |
| 223 |
< |
std::ofstream osq((getOutputFileName() + "Q").c_str()); |
| 224 |
< |
if (osq.is_open()) { |
| 225 |
< |
osq << "# Tetrahedrality Parameters\n"; |
| 226 |
< |
osq << "# selection: (" << selectionScript_ << ")\n"; |
| 310 |
< |
osq << "# \n"; |
| 311 |
< |
osq.close(); |
| 312 |
< |
} else { |
| 313 |
< |
sprintf(painCave.errMsg, "TetrahedralityParamZ: unable to open %s\n", |
| 314 |
< |
(getOutputFileName() + "q").c_str()); |
| 315 |
< |
painCave.isFatal = 1; |
| 316 |
< |
simError(); |
| 221 |
> |
// compute average box length: |
| 222 |
> |
|
| 223 |
> |
RealType zSum = 0.0; |
| 224 |
> |
for (std::vector<RealType>::iterator j = zBox_.begin(); |
| 225 |
> |
j != zBox_.end(); ++j) { |
| 226 |
> |
zSum += *j; |
| 227 |
|
} |
| 228 |
< |
DumpReader reader(info_, dumpFilename_); |
| 229 |
< |
int nFrames = reader.getNFrames(); |
| 230 |
< |
if (nFrames == 1) { |
| 231 |
< |
std::vector<StuntDouble*>::iterator iter; |
| 232 |
< |
std::ofstream osd((getOutputFileName() + "dxyz").c_str()); |
| 233 |
< |
if (osd.is_open()) { |
| 234 |
< |
osd << Distorted_.size() << "\n\n"; |
| 235 |
< |
|
| 236 |
< |
for (iter = Distorted_.begin(); iter != Distorted_.end(); ++iter) { |
| 237 |
< |
Vector3d position; |
| 238 |
< |
position = (*iter)->getPos(); |
| 239 |
< |
osd << "O " << "\t"; |
| 240 |
< |
for (unsigned int z=0; z<position.size(); z++) { |
| 331 |
< |
osd << position[z] << " " << "\t"; |
| 332 |
< |
} |
| 333 |
< |
osd << "\n"; |
| 228 |
> |
RealType zAve = zSum / zBox_.size(); |
| 229 |
> |
|
| 230 |
> |
std::ofstream qZstream(outputFilename_.c_str()); |
| 231 |
> |
if (qZstream.is_open()) { |
| 232 |
> |
qZstream << "#Tetrahedrality Parameters (z)\n"; |
| 233 |
> |
qZstream << "#nFrames:\t" << zBox_.size() << "\n"; |
| 234 |
> |
qZstream << "#selection 1: (" << selectionScript1_ << ")\n"; |
| 235 |
> |
qZstream << "#selection 2: (" << selectionScript2_ << ")\n"; |
| 236 |
> |
qZstream << "#z\tQk\n"; |
| 237 |
> |
for (unsigned int i = 0; i < sliceQ_.size(); ++i) { |
| 238 |
> |
RealType z = zAve * (i+0.5) / sliceQ_.size(); |
| 239 |
> |
if (sliceCount_[i] != 0) { |
| 240 |
> |
qZstream << z << "\t" << sliceQ_[i] / sliceCount_[i] << "\n"; |
| 241 |
|
} |
| 335 |
– |
osd.close(); |
| 242 |
|
} |
| 243 |
< |
std::ofstream ost((getOutputFileName() + "txyz").c_str()); |
| 244 |
< |
if (ost.is_open()) { |
| 245 |
< |
ost << Tetrahedral_.size() << "\n\n"; |
| 246 |
< |
for (iter = Tetrahedral_.begin(); iter != Tetrahedral_.end(); ++iter) { |
| 247 |
< |
Vector3d position; |
| 248 |
< |
position = (*iter)->getPos(); |
| 249 |
< |
ost << "O " << "\t"; |
| 250 |
< |
for (unsigned int z=0; z<position.size(); z++) { |
| 345 |
< |
ost << position[z] << " " << "\t"; |
| 346 |
< |
} |
| 347 |
< |
ost << "\n"; |
| 348 |
< |
} |
| 349 |
< |
ost.close(); |
| 350 |
< |
} |
| 351 |
< |
} |
| 243 |
> |
|
| 244 |
> |
} else { |
| 245 |
> |
sprintf(painCave.errMsg, "TetrahedralityParamZ: unable to open %s\n", |
| 246 |
> |
outputFilename_.c_str()); |
| 247 |
> |
painCave.isFatal = 1; |
| 248 |
> |
simError(); |
| 249 |
> |
} |
| 250 |
> |
qZstream.close(); |
| 251 |
|
} |
| 252 |
|
} |
| 253 |
|
|
