ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/staticProps/BondOrderParameter.cpp
(Generate patch)

Comparing trunk/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 1041 by gezelter, Wed Sep 20 20:13:40 2006 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 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, 234107 (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 $Id$
44 + *
45   */
41
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 */
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"
52 < #include "math/RealSphericalHarmonic.hpp"
52 > #include "math/Wigner3jm.hpp"
53  
54 < namespace oopse {
55 <
54 > using namespace MATPACK;
55 > namespace OpenMD {
56 >  
57    BondOrderParameter::BondOrderParameter(SimInfo* info,
58                                           const std::string& filename,
59                                           const std::string& sele,
60 <                                         double rCut, int lNumber, int nbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
60 >                                         double rCut, int nbins)
61 >    : StaticAnalyser(info, filename), selectionScript_(sele), seleMan_(info),
62 >      evaluator_(info) {
63      
64      setOutputName(getPrefix(filename) + ".bo");
65  
# Line 69 | Line 70 | namespace oopse {
70  
71      // Set up cutoff radius and order of the Legendre Polynomial:
72  
72    lNumber_ = lNumber;
73      rCut_ = rCut;
74 <    mSize_ = 2*lNumber_+1;    
74 >    nBins_ = nbins;
75 >    Qcount_.resize(lMax_+1);
76 >    Wcount_.resize(lMax_+1);
77  
78      // Q can take values from 0 to 1
79  
80      MinQ_ = 0.0;
81 <    MaxQ_ = 1.0;
81 >    MaxQ_ = 1.1;
82      deltaQ_ = (MaxQ_ - MinQ_) / nbins;
81    Q_histogram_.resize(nbins);
83  
84      // W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll
85      // use values for MinW_ and MaxW_ that are slightly larger than this:
86  
87 <    MinW_ = -0.18;
88 <    MaxW_ = 0.18;
87 >    MinW_ = -1.1;
88 >    MaxW_ = 1.1;
89      deltaW_ = (MaxW_ - MinW_) / nbins;
89    W_histogram_.resize(nbins);
90  
91 <  }
91 >    // Make arrays for Wigner3jm
92 >    RealType* THRCOF = new RealType[2*lMax_+1];
93 >    // Variables for Wigner routine
94 >    RealType lPass, m1Pass, m2m, m2M;
95 >    int error, mSize;
96 >    mSize = 2*lMax_+1;
97  
98 +    for (int l = 0; l <= lMax_; l++) {
99 +      lPass = (RealType)l;
100 +      for (int m1 = -l; m1 <= l; m1++) {
101 +        m1Pass = (RealType)m1;
102 +
103 +        std::pair<int,int> lm = std::make_pair(l, m1);
104 +        
105 +        // Zero work array
106 +        for (int ii = 0; ii < 2*l + 1; ii++){
107 +          THRCOF[ii] = 0.0;
108 +        }
109 +
110 +        // Get Wigner coefficients
111 +        Wigner3jm(lPass, lPass, lPass,
112 +                  m1Pass, m2m, m2M,
113 +                  THRCOF, mSize, error);
114 +      
115 +        m2Min[lm] = (int)floor(m2m);
116 +        m2Max[lm] = (int)floor(m2M);
117 +        
118 +        for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) {
119 +          w3j[lm].push_back(THRCOF[mmm]);
120 +        }
121 +      }
122 +    }
123 +    delete [] THRCOF;
124 +    THRCOF = NULL;
125 +  }
126 +  
127    BondOrderParameter::~BondOrderParameter() {
128      Q_histogram_.clear();
129      W_histogram_.clear();
130 +    for (int l = 0; l <= lMax_; l++) {
131 +      for (int m = -l; m <= l; m++) {
132 +        w3j[std::make_pair(l,m)].clear();
133 +      }
134 +    }
135 +    w3j.clear();
136 +    m2Min.clear();
137 +    m2Max.clear();
138    }
139 <
140 <  void BondOrderParameter::initalizeHistogram() {
141 <    std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0);
142 <    std::fill(W_histogram_.begin(), W_histogram_.end(), 0);
139 >  
140 >  void BondOrderParameter::initializeHistogram() {
141 >    for (int bin = 0; bin < nBins_; bin++) {
142 >      for (int l = 0; l <= lMax_; l++) {
143 >        Q_histogram_[std::make_pair(bin,l)] = 0;
144 >        W_histogram_[std::make_pair(bin,l)] = 0;
145 >      }
146 >    }
147    }
148  
149    void BondOrderParameter::process() {
150      Molecule* mol;
151      Atom* atom;
152      RigidBody* rb;
153 +    int myIndex;
154      SimInfo::MoleculeIterator mi;
155      Molecule::RigidBodyIterator rbIter;
156      Molecule::AtomIterator ai;
157      StuntDouble* sd;
158 <    RealType theta;
158 >    Vector3d vec;
159 >    RealType costheta;
160      RealType phi;
161      RealType r;
162 <    RealType dist;
163 <    std::map<int, RealType> QBar_lm;
164 <    RealType QSq_l;
165 <    RealType Q_l;
166 <    int nBonds;
167 <    RealSphericalHarmonic sphericalHarmonic;
168 <    int i, j;
169 <  
170 <    // Set the l for the spherical harmonic, it doesn't change
171 <    sphericalHarmonic.setL(lNumber_);
162 >    std::map<std::pair<int,int>,ComplexType> q;
163 >    std::vector<RealType> q_l;
164 >    std::vector<RealType> q2;
165 >    std::vector<ComplexType> w;
166 >    std::vector<ComplexType> w_hat;
167 >    std::map<std::pair<int,int>,ComplexType> QBar;
168 >    std::vector<RealType> Q2;
169 >    std::vector<RealType> Q;
170 >    std::vector<ComplexType> W;
171 >    std::vector<ComplexType> W_hat;
172 >    int nBonds, Nbonds;
173 >    SphericalHarmonic sphericalHarmonic;
174 >    int i;
175  
125
176      DumpReader reader(info_, dumpFilename_);    
177      int nFrames = reader.getNFrames();
178      frameCounter_ = 0;
179  
180 +    q_l.resize(lMax_+1);
181 +    q2.resize(lMax_+1);
182 +    w.resize(lMax_+1);
183 +    w_hat.resize(lMax_+1);
184 +
185 +    Q2.resize(lMax_+1);
186 +    Q.resize(lMax_+1);
187 +    W.resize(lMax_+1);
188 +    W_hat.resize(lMax_+1);
189 +    Nbonds = 0;
190 +
191      for (int istep = 0; istep < nFrames; istep += step_) {
192        reader.readFrame(istep);
193        frameCounter_++;
# Line 144 | Line 205 | namespace oopse {
205               rb = mol->nextRigidBody(rbIter)) {
206            rb->updateAtoms();
207          }        
208 <      }      
209 <      
208 >      }          
209 >            
210        // outer loop is over the selected StuntDoubles:
211  
212        for (sd = seleMan_.beginSelected(i); sd != NULL;
213             sd = seleMan_.nextSelected(i)) {
214  
215 <        // For this central atom, zero out nBonds and QBar_lm
155 <
215 >        myIndex = sd->getGlobalIndex();
216          nBonds = 0;
217 <      
218 <        for (int m = -lNumber_; m <= lNumber_; m++) {
219 <          QBar_lm[m] = 0.0;
217 >        
218 >        for (int l = 0; l <= lMax_; l++) {
219 >          for (int m = -l; m <= l; m++) {
220 >            q[std::make_pair(l,m)] = 0.0;
221 >          }
222          }
223          
224          // inner loop is over all other atoms in the system:
# Line 166 | Line 228 | namespace oopse {
228            for (atom = mol->beginAtom(ai); atom != NULL;
229                 atom = mol->nextAtom(ai)) {
230  
231 +            if (atom->getGlobalIndex() != myIndex) {
232  
233 <            Vector3d vec = sd->getPos() - atom->getPos();      
171 <            currentSnapshot_->wrapVector(vec);
172 <            
173 <            // Calculate "bonds" and build Q_lm(r) where
174 <            //      Q_lm = Y_lm(theta(r),phi(r))                
175 <            // The spherical harmonics are wrt any arbitrary coordinate
176 <            // system, we choose standard spherical coordinates
177 <            
178 <            r = sqrt(pow(vec.x(),2)+pow(vec.y(),2)+pow(vec.z(),2));
179 <            
180 <            // Check to see if neighbor is in bond cutoff
181 <            
182 <            if (r < rCut_) {            
183 <              theta = atan2(vec.y(), vec.x());
184 <              phi = acos(vec.z()/r);
185 <              for(int m = -lNumber_; m <= lNumber_; m++){
186 <                sphericalHarmonic.setM(m);
187 <                QBar_lm[m] += sphericalHarmonic.getValueAt(theta,phi);
188 <              }
189 <              nBonds++;
190 <            }  
191 <          }
192 <        }
193 <        
194 <        // Normalize Qbar
195 <        for (int m = -lNumber_;m <= lNumber_; m++){
196 <          QBar_lm[m] /= nBonds;
197 <        }
233 >              vec = sd->getPos() - atom->getPos();      
234  
235 <        // Find second order invariant Q_l
235 >              if (usePeriodicBoundaryConditions_)
236 >                currentSnapshot_->wrapVector(vec);
237 >              
238 >              // Calculate "bonds" and build Q_lm(r) where
239 >              //      Q_lm = Y_lm(theta(r),phi(r))                
240 >              // The spherical harmonics are wrt any arbitrary coordinate
241 >              // system, we choose standard spherical coordinates
242 >              
243 >              r = vec.length();
244 >              
245 >              // Check to see if neighbor is in bond cutoff
246 >              
247 >              if (r < rCut_) {
248 >                costheta = vec.z() / r;
249 >                phi = atan2(vec.y(), vec.x());
250  
251 <        QSq_l = 0.0;
252 <        for (int m = -lNumber_; m <= lNumber_; m++){
253 <          QSq_l += pow(QBar_lm[m], 2);  
251 >                for (int l = 0; l <= lMax_; l++) {
252 >                  sphericalHarmonic.setL(l);
253 >                  for(int m = -l; m <= l; m++){
254 >                    sphericalHarmonic.setM(m);
255 >                    q[std::make_pair(l,m)] += sphericalHarmonic.getValueAt(costheta, phi);
256 >
257 >                  }
258 >                }
259 >                nBonds++;
260 >              }  
261 >            }
262 >          }
263 >        }
264 >        
265 >        
266 >        for (int l = 0; l <= lMax_; l++) {
267 >          q2[l] = 0.0;
268 >          for (int m = -l; m <= l; m++){
269 >            q[std::make_pair(l,m)] /= (RealType)nBonds;
270 >
271 >            q2[l] += norm(q[std::make_pair(l,m)]);
272 >          }
273 >          q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
274          }
275 <        Q_l = sqrt(QSq_l*(4.0 * NumericConstant::PI / (2.0*(RealType)lNumber_ + 1)));
206 <    
275 >        
276          // Find Third Order Invariant W_l
277 <
278 <        // Make arrays for Wigner3jm
279 <        double* THRCOF = new double[mSize_];
280 <        // Variables for Wigner routine
281 <        double l_ = (double)lNumber_;
282 <        double m1Pass, m2Min, m2Max;
283 <        int error, m1, m2, m3;
284 <
285 <        RealType W_l;
286 <        RealType W_l_hat;
287 <        W_l = 0.0;
219 <        for (int m1 = -lNumber_; m1 <= lNumber_; m1++) {
220 <          // Zero work array
221 <          for (int ii = 0; ii < mSize_; ii++){
222 <            THRCOF[i] = 0.0;
277 >    
278 >        for (int l = 0; l <= lMax_; l++) {
279 >          w[l] = 0.0;
280 >          for (int m1 = -l; m1 <= l; m1++) {
281 >            std::pair<int,int> lm = std::make_pair(l, m1);
282 >            for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
283 >              int m2 = m2Min[lm] + mmm;
284 >              int m3 = -m1-m2;
285 >              w[l] += w3j[lm][mmm] * q[lm] *
286 >                q[std::make_pair(l,m2)] *  q[std::make_pair(l,m3)];
287 >            }
288            }
289 <          // Get Wigner coefficients
290 <          m1Pass = (double)m1;
226 <          Wigner3jm(&l_, &l_, &l_, &m1Pass, &m2Min, &m2Max, THRCOF, &mSize_, &error);
227 <          for (int m_index = 1; i < (int)(m2Max - m2Min-1.0); m_index++) {
228 <            m2 = floor(m2Min) + m_index - 1;
229 <            m3 = -m1-m2;
230 <            W_l += THRCOF[m_index]*QBar_lm[m1+lNumber_]*QBar_lm[m2+lNumber_]*QBar_lm[m3+lNumber_];
231 <          }
289 >          
290 >          w_hat[l] = w[l] / pow(q2[l], RealType(1.5));
291          }
292  
293 <        W_l_hat = W_l / pow(QSq_l, 1.5);
294 <
295 <        // accumulate histogram data for Q_l and W_l_hat:
296 <
297 <        collectHistogram(Q_l, W_l_hat);
298 <                
293 >        collectHistogram(q_l, w_hat);
294 >        
295 >        Nbonds += nBonds;
296 >        for (int l = 0; l <= lMax_;  l++) {
297 >          for (int m = -l; m <= l; m++) {
298 >            QBar[std::make_pair(l,m)] += (RealType)nBonds*q[std::make_pair(l,m)];
299 >          }
300 >        }
301        }
302      }
303 +      
304 +    // Normalize Qbar2
305 +    for (int l = 0; l <= lMax_; l++) {
306 +      for (int m = -l; m <= l; m++){
307 +        QBar[std::make_pair(l,m)] /= Nbonds;
308 +      }
309 +    }
310      
311 <    writeOrderParameter();
311 >    // Find second order invariant Q_l
312      
313 +    for (int l = 0; l <= lMax_; l++) {
314 +      Q2[l] = 0.0;
315 +      for (int m = -l; m <= l; m++){
316 +        Q2[l] += norm(QBar[std::make_pair(l,m)]);
317 +      }
318 +      Q[l] = sqrt(Q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
319 +    }
320 +    
321 +    // Find Third Order Invariant W_l
322 +    
323 +    for (int l = 0; l <= lMax_; l++) {
324 +      W[l] = 0.0;
325 +      for (int m1 = -l; m1 <= l; m1++) {
326 +        std::pair<int,int> lm = std::make_pair(l, m1);
327 +        for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
328 +          int m2 = m2Min[lm] + mmm;
329 +          int m3 = -m1-m2;
330 +          W[l] += w3j[lm][mmm] * QBar[lm] *
331 +            QBar[std::make_pair(l,m2)] * QBar[std::make_pair(l,m3)];
332 +        }
333 +      }
334 +      
335 +      W_hat[l] = W[l] / pow(Q2[l], RealType(1.5));
336 +    }
337 +    
338 +    writeOrderParameter(Q, W_hat);    
339    }
340  
341 +  void BondOrderParameter::collectHistogram(std::vector<RealType> q,
342 +                                            std::vector<ComplexType> what) {
343  
344 <  void BondOrderParameter::collectHistogram(RealType Q_l, RealType W_l_hat) {
345 <
346 <    if (Q_l >= MinQ_ && Q_l < MaxQ_) {
347 <      int qbin = (Q_l - MinQ_) / deltaQ_;
348 <      Q_histogram_[qbin] += 1;
349 <      Qcount_++;
350 <      sumQ_ += Q_l;
351 <      sumQ2_ += Q_l * Q_l;
352 <    } else {
353 <      sprintf( painCave.errMsg,
354 <               "Q_l value outside reasonable range\n");
355 <      painCave.severity = OOPSE_ERROR;
260 <      painCave.isFatal = 1;
261 <      simError();  
344 >    for (int l = 0; l <= lMax_; l++) {
345 >      if (q[l] >= MinQ_ && q[l] < MaxQ_) {
346 >        int qbin = int((q[l] - MinQ_) / deltaQ_);
347 >        Q_histogram_[std::make_pair(qbin,l)] += 1;
348 >        Qcount_[l]++;      
349 >      } else {
350 >        sprintf( painCave.errMsg,
351 >                 "q_l value outside reasonable range\n");
352 >        painCave.severity = OPENMD_ERROR;
353 >        painCave.isFatal = 1;
354 >        simError();  
355 >      }
356      }
357  
358 <    if (W_l_hat >= MinW_ && W_l_hat < MaxW_) {
359 <      int wbin = (W_l_hat - MinW_) / deltaW_;
360 <      W_histogram_[wbin] += 1;
361 <      Wcount_++;
362 <      sumW_  += W_l_hat;
363 <      sumW2_ += W_l_hat*W_l_hat;
364 <    } else {
365 <      sprintf( painCave.errMsg,
366 <               "W_l_hat value outside reasonable range\n");
367 <      painCave.severity = OOPSE_ERROR;
368 <      painCave.isFatal = 1;
369 <      simError();  
358 >    for (int l = 0; l <= lMax_; l++) {
359 >      if (real(what[l]) >= MinW_ && real(what[l]) < MaxW_) {
360 >        int wbin = int((real(what[l]) - MinW_) / deltaW_);
361 >        W_histogram_[std::make_pair(wbin,l)] += 1;
362 >        Wcount_[l]++;      
363 >      } else {
364 >        sprintf( painCave.errMsg,
365 >                 "Re[w_hat] value (%lf) outside reasonable range\n", real(what[l]));
366 >        painCave.severity = OPENMD_ERROR;
367 >        painCave.isFatal = 1;
368 >        simError();  
369 >      }
370      }
371 +
372    }  
373  
279  void BondOrderParameter::writeOrderParameter() {
374  
375 +  void BondOrderParameter::writeOrderParameter(std::vector<RealType> Q,
376 +                                               std::vector<ComplexType> What) {
377 +    
378      std::ofstream osq((getOutputFileName() + "q").c_str());
379  
380      if (osq.is_open()) {
284
285      RealType qAvg = sumQ_ / (RealType) Qcount_;
286      RealType qStdDev = sumQ2_ / (RealType) Qcount_ - qAvg*qAvg;
381        
382 <      osq << "# Bond Order Parameter Q_" << lNumber_ << "\n";
382 >      osq << "# Bond Order Parameters\n";
383        osq << "# selection: (" << selectionScript_ << ")\n";
384 <      osq << "# <Q_" << lNumber_ << ">: " << qAvg << "\n";
385 <      osq << "# std. dev.: " << qStdDev << "\n";
386 <      
384 >      osq << "# \n";
385 >      for (int l = 0; l <= lMax_; l++) {
386 >        osq << "# <Q_" << l << ">: " << Q[l] << "\n";
387 >      }
388        // Normalize by number of frames and write it out:
389 <      for (int i = 0; i < Q_histogram_.size(); ++i) {
390 <        RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;
391 <        osq << Qval << "\t" << Q_histogram_[i] / frameCounter_ << "\n";
389 >      for (int i = 0; i < nBins_; ++i) {
390 >        RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;              
391 >        osq << Qval;
392 >        for (int l = 0; l <= lMax_; l++) {
393 >
394 >          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]/(RealType)Qcount_[l]/deltaQ_;
395 >        }
396 >        osq << "\n";
397        }
398 <      
398 >
399        osq.close();
400 +
401      } else {
402        sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n",
403                (getOutputFileName() + "q").c_str());
# Line 307 | Line 408 | namespace oopse {
408      std::ofstream osw((getOutputFileName() + "w").c_str());
409  
410      if (osw.is_open()) {
411 <
311 <      RealType wAvg = sumW_ / (RealType) Wcount_;
312 <      RealType wStdDev = sumW2_ / (RealType) Wcount_ - wAvg*wAvg;
313 <      
314 <      osw << "# Bond Order Parameter W_" << lNumber_ << "\n";
411 >      osw << "# Bond Order Parameters\n";
412        osw << "# selection: (" << selectionScript_ << ")\n";
413 <      osw << "# <W_" << lNumber_ << ">: " << wAvg << "\n";
414 <      osw << "# std. dev.: " << wStdDev << "\n";
415 <      
413 >      osw << "# \n";
414 >      for (int l = 0; l <= lMax_; l++) {
415 >        osw << "# <W_" << l << ">: " << real(What[l]) << "\t" << imag(What[l]) << "\n";
416 >      }
417        // Normalize by number of frames and write it out:
418 <      for (int i = 0; i < W_histogram_.size(); ++i) {
419 <        RealType Wval = MinW_ + (i + 0.5) * deltaW_;
420 <        osw << Wval << "\t" << W_histogram_[i] / frameCounter_ << "\n";
418 >      for (int i = 0; i < nBins_; ++i) {
419 >        RealType Wval = MinW_ + (i + 0.5) * deltaW_;              
420 >        osw << Wval;
421 >        for (int l = 0; l <= lMax_; l++) {
422 >
423 >          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]/(RealType)Wcount_[l]/deltaW_;
424 >        }
425 >        osw << "\n";
426        }
427 <      
427 >
428        osw.close();
429      } else {
430        sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n",
# Line 329 | Line 432 | namespace oopse {
432        painCave.isFatal = 1;
433        simError();  
434      }
435 +      
436    }
437   }

Comparing trunk/src/applications/staticProps/BondOrderParameter.cpp (property svn:keywords):
Revision 1041 by gezelter, Wed Sep 20 20:13:40 2006 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

Diff Legend

Removed lines
+ Added lines
< Changed lines
> Changed lines