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Comparing trunk/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 1038 by chuckv, Mon Sep 18 21:31:23 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
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 + *                                                                      
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]  Vardeman & Gezelter, in progress (2009).                        
40 + *
41 + *  Created by J. Daniel Gezelter on 09/26/06.
42 + *  @author  J. Daniel Gezelter
43 + *  @version $Id: BondOrderParameter.cpp,v 1.23 2009-11-25 20:01:59 gezelter Exp $
44 + *
45   */
46 <
42 <
43 < /* Creates orientational bond order parameters as outlined by
44 < *     Bond-orientaional order in liquids and glasses, Steinhart,Nelson,Ronchetti
45 < *     Phys Rev B, 28,784,1983
46 < *
47 < */
48 <
46 >
47   #include "applications/staticProps/BondOrderParameter.hpp"
48   #include "utils/simError.h"
49   #include "io/DumpReader.hpp"
50   #include "primitives/Molecule.hpp"
51   #include "utils/NumericConstant.hpp"
54 – #include "math/RealSphericalHarmonic.hpp"
55 – namespace oopse {
52  
53 + namespace OpenMD {
54  
55 <  BondOrderParameter::BondOrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1,
56 <                                         const std::string& sele2, double rCut, int lNumber)
57 <    : StaticAnalyser(info, filename),
58 <      selectionScript1_(sele1), evaluator1_(info),
59 <      seleMan1_(info){
55 >  BondOrderParameter::BondOrderParameter(SimInfo* info,
56 >                                         const std::string& filename,
57 >                                         const std::string& sele,
58 >                                         double rCut, int nbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
59 >    
60 >    setOutputName(getPrefix(filename) + ".bo");
61  
62 <    setOutputName(getPrefix(filename) + ".obo");
63 <
64 <    evaluator1_.loadScriptString(sele1);
67 <    evaluator2_.loadScriptString(sele2);
68 <
69 <    if (!evaluator1_.isDynamic()) {
70 <      seleMan1_.setSelectionSet(evaluator1_.evaluate());
71 <    }else {
72 <      sprintf( painCave.errMsg,
73 <               "--sele1 must be static selection\n");
74 <      painCave.severity = OOPSE_ERROR;
75 <      painCave.isFatal = 1;
76 <      simError();
62 >    evaluator_.loadScriptString(sele);
63 >    if (!evaluator_.isDynamic()) {
64 >      seleMan_.setSelectionSet(evaluator_.evaluate());
65      }
66  
67 <    /* Set up cutoff radius and type of order parameter we are calcuating*/
68 <    lNumber_ = lNumber;
67 >    // Set up cutoff radius and order of the Legendre Polynomial:
68 >
69      rCut_ = rCut;
70 <    mSize_ = 2*lNumber_+1;
70 >    nBins_ = nbins;
71 >    Qcount_.resize(lMax_+1);
72 >    Wcount_.resize(lMax_+1);
73  
74 <    int i;
85 <    int j;
86 <    StuntDouble* sd1;
87 <    StuntDouble* sd2;
88 <    for (sd1 = seleMan1_.beginSelected(i), sd2 = seleMan1_.beginSelected(j);
89 <         sd1 != NULL && sd2 != NULL;
90 <         sd1 = seleMan1_.nextSelected(i), sd2 = seleMan2_.nextSelected(j)) {
91 <      for (sd2 = seleMan1_.beginSelected(j),sd2
92 <             sdPairs_.push_back(std::make_pair(sd1, sd2));
93 <           }
74 >    // Q can take values from 0 to 1
75  
76 +    MinQ_ = 0.0;
77 +    MaxQ_ = 1.1;
78 +    deltaQ_ = (MaxQ_ - MinQ_) / nbins;
79  
80 <    }
80 >    // W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll
81 >    // use values for MinW_ and MaxW_ that are slightly larger than this:
82  
83 <    void BondOrderParameter::process
84 <      () {
85 <      Molecule* mol;
101 <      RigidBody* rb;
102 <      SimInfo::MoleculeIterator mi;
103 <      Molecule::RigidBodyIterator rbIter;
104 <      RealType theta;
105 <      RealType phi;
106 <      RealType r;
107 <      RealType dist;
108 <      RealType* QBar_lm;
109 <      RealType QSq_l;
110 <      int nBonds;
111 <      int m, m_index;
112 <      RealSphericalHarmonic sphericalHarmonic;
83 >    MinW_ = -1.1;
84 >    MaxW_ = 1.1;
85 >    deltaW_ = (MaxW_ - MinW_) / nbins;
86  
87 +    // Make arrays for Wigner3jm
88 +    double* THRCOF = new double[2*lMax_+1];
89 +    // Variables for Wigner routine
90 +    double lPass, m1Pass, m2m, m2M;
91 +    int error, mSize;
92 +    mSize = 2*lMax_+1;
93  
94 <      DumpReader reader(info_, dumpFilename_);
95 <      int nFrames = reader.getNFrames();
94 >    for (int l = 0; l <= lMax_; l++) {
95 >      lPass = (double)l;
96 >      for (int m1 = -l; m1 <= l; m1++) {
97 >        m1Pass = (double)m1;
98  
99 <      /*Set the l for the spherical harmonic, it doesn't change*/
100 <      sphericalHarmonic.setL(lNumber_);
99 >        std::pair<int,int> lm = std::make_pair(l, m1);
100 >        
101 >        // Zero work array
102 >        for (int ii = 0; ii < 2*l + 1; ii++){
103 >          THRCOF[ii] = 0.0;
104 >        }
105  
106 <      for (int i = 0; i < nFrames; i += step_) {
107 <        reader.readFrame(i);
108 <        currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
109 <        nBonds = 0;
106 >        // Get Wigner coefficients
107 >        Wigner3jm(&lPass, &lPass, &lPass,
108 >                  &m1Pass, &m2m, &m2M,
109 >                  THRCOF, &mSize, &error);
110 >        
111 >        m2Min[lm] = (int)floor(m2m);
112 >        m2Max[lm] = (int)floor(m2M);
113 >        
114 >        for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) {
115 >          w3j[lm].push_back(THRCOF[mmm]);
116 >        }
117 >      }
118 >    }
119 >    delete [] THRCOF;
120 >    THRCOF = NULL;
121 >  }
122 >  
123 >  BondOrderParameter::~BondOrderParameter() {
124 >    Q_histogram_.clear();
125 >    W_histogram_.clear();
126 >    for (int l = 0; l <= lMax_; l++) {
127 >      for (int m = -l; m <= l; m++) {
128 >        w3j[std::make_pair(l,m)].clear();
129 >      }
130 >    }
131 >    w3j.clear();
132 >    m2Min.clear();
133 >    m2Max.clear();
134 >  }
135 >  
136 >  void BondOrderParameter::initalizeHistogram() {
137 >    for (int bin = 0; bin < nBins_; bin++) {
138 >      for (int l = 0; l <= lMax_; l++) {
139 >        Q_histogram_[std::make_pair(bin,l)] = 0;
140 >        W_histogram_[std::make_pair(bin,l)] = 0;
141 >      }
142 >    }
143 >  }
144  
145 <        for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
146 <          //change the positions of atoms which belong to the rigidbodies
147 <          for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
148 <            rb->updateAtoms();
149 <          }
145 >  void BondOrderParameter::process() {
146 >    Molecule* mol;
147 >    Atom* atom;
148 >    RigidBody* rb;
149 >    int myIndex;
150 >    SimInfo::MoleculeIterator mi;
151 >    Molecule::RigidBodyIterator rbIter;
152 >    Molecule::AtomIterator ai;
153 >    StuntDouble* sd;
154 >    Vector3d vec;
155 >    RealType costheta;
156 >    RealType phi;
157 >    RealType r;
158 >    RealType dist;
159 >    std::map<std::pair<int,int>,ComplexType> q;
160 >    std::vector<RealType> q_l;
161 >    std::vector<RealType> q2;
162 >    std::vector<ComplexType> w;
163 >    std::vector<ComplexType> w_hat;
164 >    std::map<std::pair<int,int>,ComplexType> QBar;
165 >    std::vector<RealType> Q2;
166 >    std::vector<RealType> Q;
167 >    std::vector<ComplexType> W;
168 >    std::vector<ComplexType> W_hat;
169 >    int nBonds, Nbonds;
170 >    SphericalHarmonic sphericalHarmonic;
171 >    int i, j;
172  
173 <        }
173 >    DumpReader reader(info_, dumpFilename_);    
174 >    int nFrames = reader.getNFrames();
175 >    frameCounter_ = 0;
176  
177 +    q_l.resize(lMax_+1);
178 +    q2.resize(lMax_+1);
179 +    w.resize(lMax_+1);
180 +    w_hat.resize(lMax_+1);
181  
182 <        /* Setup QBar */
183 <        QBar_lm = new double[mSize_];
182 >    Q2.resize(lMax_+1);
183 >    Q.resize(lMax_+1);
184 >    W.resize(lMax_+1);
185 >    W_hat.resize(lMax_+1);
186 >    Nbonds = 0;
187  
188 <        /* Calculate "bonds" and build Q_lm(r) where Q_lm = Y_lm(theta(r),phi(r)) */
189 <        for (std::vector<std::pair<StuntDouble*, StuntDouble*> >::iterator j = sdPairs_.begin(); j != sdPairs_.end(); ++j) {
190 <          Vector3d vec = j->first->getPos() - j->second->getPos();
191 <          currentSnapshot_->wrapVector(vec);
192 <          /* The spherical harmonics are wrt any arbitray coordiate sysetm,
193 <           * we choose standard spherical coordinates */
194 <          r = sqrt(pow(vec.x(),2)+pow(vec.y(),2)+pow(vec.z(),2));
188 >    for (int istep = 0; istep < nFrames; istep += step_) {
189 >      reader.readFrame(istep);
190 >      frameCounter_++;
191 >      currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
192 >      
193 >      if (evaluator_.isDynamic()) {
194 >        seleMan_.setSelectionSet(evaluator_.evaluate());
195 >      }
196  
197 <          /* Check to see if neighbor is in bond cuttoff*/
147 <          if (r<rCut_){
148 <            theta = atan(vec.y()/vec.x());
149 <            phi = acos(vec.z()/r);
150 <            for(int m_index = 0; m_index < mSize_; m_index++){
151 <              sphericalHarmonic.setM(m_index-lNumber_);
152 <              QBar_lm(m_index) += sphericalHarmonic.getValueAt(theta,phi);
153 <            }
154 <            nBonds++;
155 <          }
156 <        }
197 >      // update the positions of atoms which belong to the rigidbodies
198  
199 <        /*Normalize Qbar by number of Bonds*/
200 <        for ( int m_index = 0;m_index < mSize_; m_index++){
201 <          QBar_lm(m_index) = QBar_lm(m_index)/nBonds;
202 <        }
199 >      for (mol = info_->beginMolecule(mi); mol != NULL;
200 >           mol = info_->nextMolecule(mi)) {
201 >        for (rb = mol->beginRigidBody(rbIter); rb != NULL;
202 >             rb = mol->nextRigidBody(rbIter)) {
203 >          rb->updateAtoms();
204 >        }        
205 >      }          
206 >            
207 >      // outer loop is over the selected StuntDoubles:
208  
209 +      for (sd = seleMan_.beginSelected(i); sd != NULL;
210 +           sd = seleMan_.nextSelected(i)) {
211  
212 <      }
212 >        myIndex = sd->getGlobalIndex();
213 >        nBonds = 0;
214 >        
215 >        for (int l = 0; l <= lMax_; l++) {
216 >          for (int m = -l; m <= l; m++) {
217 >            q[std::make_pair(l,m)] = 0.0;
218 >          }
219 >        }
220 >        
221 >        // inner loop is over all other atoms in the system:
222 >        
223 >        for (mol = info_->beginMolecule(mi); mol != NULL;
224 >             mol = info_->nextMolecule(mi)) {
225 >          for (atom = mol->beginAtom(ai); atom != NULL;
226 >               atom = mol->nextAtom(ai)) {
227  
228 <      /*Normalize by number of frames*/
167 <      for ( int m_index = 0;m_index < mSize_; m_index++){
168 <        QBar_lm(m_index) = QBar_lm(m_index)/nFrames;
169 <      }
228 >            if (atom->getGlobalIndex() != myIndex) {
229  
230 +              vec = sd->getPos() - atom->getPos();      
231  
232 +              if (usePeriodicBoundaryConditions_)
233 +                currentSnapshot_->wrapVector(vec);
234 +              
235 +              // Calculate "bonds" and build Q_lm(r) where
236 +              //      Q_lm = Y_lm(theta(r),phi(r))                
237 +              // The spherical harmonics are wrt any arbitrary coordinate
238 +              // system, we choose standard spherical coordinates
239 +              
240 +              r = vec.length();
241 +              
242 +              // Check to see if neighbor is in bond cutoff
243 +              
244 +              if (r < rCut_) {
245 +                costheta = vec.z() / r;
246 +                phi = atan2(vec.y(), vec.x());
247  
248 <      /* Find second order invariant Q_l*/
248 >                for (int l = 0; l <= lMax_; l++) {
249 >                  sphericalHarmonic.setL(l);
250 >                  for(int m = -l; m <= l; m++){
251 >                    sphericalHarmonic.setM(m);
252 >                    q[std::make_pair(l,m)] += sphericalHarmonic.getValueAt(costheta, phi);
253 >                  }
254 >                }
255 >                nBonds++;
256 >              }  
257 >            }
258 >          }
259 >        }
260 >        
261 >        
262 >        for (int l = 0; l <= lMax_; l++) {
263 >          q2[l] = 0.0;
264 >          for (int m = -l; m <= l; m++){
265 >            q[std::make_pair(l,m)] /= (RealType)nBonds;            
266 >            q2[l] += norm(q[std::make_pair(l,m)]);
267 >          }
268 >          q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
269 >        }
270 >        
271 >        // Find Third Order Invariant W_l
272 >    
273 >        for (int l = 0; l <= lMax_; l++) {
274 >          w[l] = 0.0;
275 >          for (int m1 = -l; m1 <= l; m1++) {
276 >            std::pair<int,int> lm = std::make_pair(l, m1);
277 >            for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
278 >              int m2 = m2Min[lm] + mmm;
279 >              int m3 = -m1-m2;
280 >              w[l] += w3j[lm][mmm] * q[lm] *
281 >                q[std::make_pair(l,m2)] *  q[std::make_pair(l,m3)];
282 >            }
283 >          }
284 >          
285 >          w_hat[l] = w[l] / pow(q2[l], 1.5);
286 >        }
287  
288 <      for (int m_index = 0 ;m_index <= sizeM_; m++){
289 <        QSq_l += pow(QBar_lm(m),2);
288 >        collectHistogram(q_l, w_hat);
289 >        
290 >        Nbonds += nBonds;
291 >        for (int l = 0; l <= lMax_;  l++) {
292 >          for (int m = -l; m <= l; m++) {
293 >            QBar[std::make_pair(l,m)] += (RealType)nBonds*q[std::make_pair(l,m)];
294 >          }
295 >        }
296        }
297 <      Q_l_ = sqrt((4*NumericConstant::PI/lNumber_+1)*QSq_l);
297 >    }
298 >      
299 >    // Normalize Qbar2
300 >    for (int l = 0; l <= lMax_; l++) {
301 >      for (int m = -l; m <= l; m++){
302 >        QBar[std::make_pair(l,m)] /= Nbonds;
303 >      }
304 >    }
305 >    
306 >    // Find second order invariant Q_l
307 >    
308 >    for (int l = 0; l <= lMax_; l++) {
309 >      Q2[l] = 0.0;
310 >      for (int m = -l; m <= l; m++){
311 >        Q2[l] += norm(QBar[std::make_pair(l,m)]);
312 >      }
313 >      Q[l] = sqrt(Q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
314 >    }
315 >    
316 >    // Find Third Order Invariant W_l
317 >    
318 >    for (int l = 0; l <= lMax_; l++) {
319 >      W[l] = 0.0;
320 >      for (int m1 = -l; m1 <= l; m1++) {
321 >        std::pair<int,int> lm = std::make_pair(l, m1);
322 >        for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
323 >          int m2 = m2Min[lm] + mmm;
324 >          int m3 = -m1-m2;
325 >          W[l] += w3j[lm][mmm] * QBar[lm] *
326 >            QBar[std::make_pair(l,m2)] * QBar[std::make_pair(l,m3)];
327 >        }
328 >      }
329 >      
330 >      W_hat[l] = W[l] / pow(Q2[l], 1.5);
331 >    }
332 >    
333 >    writeOrderParameter(Q, W_hat);    
334 >  }
335  
336 <      /* Find Third Order Invariant W_l*/
336 >  void BondOrderParameter::collectHistogram(std::vector<RealType> q,
337 >                                            std::vector<ComplexType> what) {
338  
339 <      /* Make arrays for Wigner3jm */
340 <      double* THRCOF = new double[mSize_];
341 <      /* Variables for Wigner routine */
342 <      double l_ = (double)lNumber_;
343 <      double m2Min;
344 <      double m2Max;
345 <      int error;
346 <      int m1;
347 <      int m2;
348 <      int m3;
339 >    for (int l = 0; l <= lMax_; l++) {
340 >      if (q[l] >= MinQ_ && q[l] < MaxQ_) {
341 >        int qbin = (q[l] - MinQ_) / deltaQ_;
342 >        Q_histogram_[std::make_pair(qbin,l)] += 1;
343 >        Qcount_[l]++;      
344 >      } else {
345 >        sprintf( painCave.errMsg,
346 >                 "q_l value outside reasonable range\n");
347 >        painCave.severity = OPENMD_ERROR;
348 >        painCave.isFatal = 1;
349 >        simError();  
350 >      }
351 >    }
352  
353 <      for (int m1 = -lNumber_;m <= lNumber_;m1++){
354 <        /* Zero work array */
355 <        for (i=0; i<mSize_;i++){
356 <          THRCOF[i] = 0.0;      
357 <        }
358 <        /* Get wigner coefficients */
359 <        Wigner3jm(&l_,&l_,&l_,&(double)m1,&m2Min,&m2Max&,THRCOF,&mSize_,&error);
360 <        for (m_index=1; i<(m2Max-M2Min-1.0);m_index++){
361 <          m2 = floor(m2Min) + m_index - 1;
362 <          m3 = -m1-m2;
363 <          W_l_ += THRCOF(m_index)*QBar_lm(m1+lNumber_)*QBar_lm(m2+lNumber_)*QBar_lm(m3+lNumber_);
204 <        }
353 >    for (int l = 0; l <= lMax_; l++) {
354 >      if (real(what[l]) >= MinW_ && real(what[l]) < MaxW_) {
355 >        int wbin = (real(what[l]) - MinW_) / deltaW_;
356 >        W_histogram_[std::make_pair(wbin,l)] += 1;
357 >        Wcount_[l]++;      
358 >      } else {
359 >        sprintf( painCave.errMsg,
360 >                 "Re[w_hat] value (%lf) outside reasonable range\n", real(what[l]));
361 >        painCave.severity = OPENMD_ERROR;
362 >        painCave.isFatal = 1;
363 >        simError();  
364        }
365 +    }
366  
367 +  }  
368  
208 –      writeOrderParameter();
369  
370 <    }
370 >  void BondOrderParameter::writeOrderParameter(std::vector<RealType> Q,
371 >                                               std::vector<ComplexType> What) {
372 >    
373 >    std::ofstream osq((getOutputFileName() + "q").c_str());
374  
375 +    if (osq.is_open()) {
376 +      
377 +      osq << "# Bond Order Parameters\n";
378 +      osq << "# selection: (" << selectionScript_ << ")\n";
379 +      osq << "# \n";
380 +      for (int l = 0; l <= lMax_; l++) {
381 +        osq << "# <Q_" << l << ">: " << Q[l] << "\n";
382 +      }
383 +      // Normalize by number of frames and write it out:
384 +      for (int i = 0; i < nBins_; ++i) {
385 +        RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;              
386 +        osq << Qval;
387 +        for (int l = 0; l <= lMax_; l++) {
388  
389 <    void BondOrderParameter::writeOrderParameter() {
389 >          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]/(RealType)Qcount_[l]/deltaQ_;
390 >        }
391 >        osq << "\n";
392 >      }
393  
394 <      std::ofstream os(getOutputFileName().c_str());
216 <      os << "#radial distribution function\n";
217 <      os<< "#selection1: (" << selectionScript1_ << ")\t";
218 <      os << "selection2: (" << selectionScript2_ << ")\n";
219 <      os << "#p2\tdirector_x\tdirector_y\tdiretor_z\tangle(degree)\n";
394 >      osq.close();
395  
396 <      for (std::size_t i = 0; i < orderParams_.size(); ++i) {
397 <        os <<  orderParams_[i].p2 << "\t"
398 <           <<  orderParams_[i].director[0] << "\t"
399 <           <<  orderParams_[i].director[1] << "\t"
400 <           <<  orderParams_[i].director[2] << "\t"
401 <           <<  orderParams_[i].angle << "\n";
396 >    } else {
397 >      sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n",
398 >              (getOutputFileName() + "q").c_str());
399 >      painCave.isFatal = 1;
400 >      simError();  
401 >    }
402  
403 +    std::ofstream osw((getOutputFileName() + "w").c_str());
404 +
405 +    if (osw.is_open()) {
406 +      osw << "# Bond Order Parameters\n";
407 +      osw << "# selection: (" << selectionScript_ << ")\n";
408 +      osw << "# \n";
409 +      for (int l = 0; l <= lMax_; l++) {
410 +        osw << "# <W_" << l << ">: " << real(What[l]) << "\t" << imag(What[l]) << "\n";
411        }
412 +      // Normalize by number of frames and write it out:
413 +      for (int i = 0; i < nBins_; ++i) {
414 +        RealType Wval = MinW_ + (i + 0.5) * deltaW_;              
415 +        osw << Wval;
416 +        for (int l = 0; l <= lMax_; l++) {
417  
418 <    }
418 >          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]/(RealType)Wcount_[l]/deltaW_;
419 >        }
420 >        osw << "\n";
421 >      }
422  
423 +      osw.close();
424 +    } else {
425 +      sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n",
426 +              (getOutputFileName() + "w").c_str());
427 +      painCave.isFatal = 1;
428 +      simError();  
429 +    }
430 +      
431    }
432 <
432 > }

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