applications/staticProps/BondOrderParameter.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */


/* Creates orientational bond order parameters as outlined by
 *     Bond-orientaional order in liquids and glasses, Steinhart,Nelson,Ronchetti
 *     Phys Rev B, 28,784,1983
 * 
 */
 
#include "applications/staticProps/BondOrderParameter.hpp"
#include "utils/simError.h"
#include "io/DumpReader.hpp"
#include "primitives/Molecule.hpp"
#include "utils/NumericConstant.hpp"
#include "math/RealSphericalHarmonic.hpp"

namespace oopse {

  BondOrderParameter::BondOrderParameter(SimInfo* info, 
                                         const std::string& filename, 
                                         const std::string& sele,
                                         double rCut, int lNumber, int nbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
    
    setOutputName(getPrefix(filename) + ".bo");

    evaluator_.loadScriptString(sele);
    if (!evaluator_.isDynamic()) {
      seleMan_.setSelectionSet(evaluator_.evaluate());
    }

    // Set up cutoff radius and order of the Legendre Polynomial:

    lNumber_ = lNumber;
    rCut_ = rCut;
    mSize_ = 2*lNumber_+1;    

    // Q can take values from 0 to 1

    MinQ_ = 0.0;
    MaxQ_ = 1.0;
    deltaQ_ = (MaxQ_ - MinQ_) / nbins;
    Q_histogram_.resize(nbins);

    // W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll
    // use values for MinW_ and MaxW_ that are slightly larger than this:

    MinW_ = -0.18;
    MaxW_ = 0.18;
    deltaW_ = (MaxW_ - MinW_) / nbins;
    W_histogram_.resize(nbins);

  }

  BondOrderParameter::~BondOrderParameter() {
    Q_histogram_.clear();
    W_histogram_.clear();
  }

  void BondOrderParameter::initalizeHistogram() {
    std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0);
    std::fill(W_histogram_.begin(), W_histogram_.end(), 0);
  }

  void BondOrderParameter::process() {
    Molecule* mol;
    Atom* atom;
    RigidBody* rb;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;
    Molecule::AtomIterator ai;
    StuntDouble* sd;
    RealType theta;
    RealType phi;
    RealType r;
    RealType dist;
    std::map<int, RealType> QBar_lm;
    RealType QSq_l;
    RealType Q_l;
    int nBonds;
    RealSphericalHarmonic sphericalHarmonic;
    int i, j;
  
    // Set the l for the spherical harmonic, it doesn't change
    sphericalHarmonic.setL(lNumber_);


    DumpReader reader(info_, dumpFilename_);    
    int nFrames = reader.getNFrames();
    frameCounter_ = 0;

    for (int istep = 0; istep < nFrames; istep += step_) {
      reader.readFrame(istep);
      frameCounter_++;
      currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
      
      if (evaluator_.isDynamic()) {
        seleMan_.setSelectionSet(evaluator_.evaluate());
      }

      // update the positions of atoms which belong to the rigidbodies

      for (mol = info_->beginMolecule(mi); mol != NULL; 
           mol = info_->nextMolecule(mi)) {
        for (rb = mol->beginRigidBody(rbIter); rb != NULL; 
             rb = mol->nextRigidBody(rbIter)) {
          rb->updateAtoms();
        }        
      }      
      
      // outer loop is over the selected StuntDoubles:

      for (sd = seleMan_.beginSelected(i); sd != NULL; 
           sd = seleMan_.nextSelected(i)) {

        // For this central atom, zero out nBonds and QBar_lm

        nBonds = 0;
       
        for (int m = -lNumber_; m <= lNumber_; m++) {
          QBar_lm[m] = 0.0;
        }
        
        // inner loop is over all other atoms in the system:
        
        for (mol = info_->beginMolecule(mi); mol != NULL; 
             mol = info_->nextMolecule(mi)) {
          for (atom = mol->beginAtom(ai); atom != NULL; 
               atom = mol->nextAtom(ai)) {


            Vector3d vec = sd->getPos() - atom->getPos();       
            currentSnapshot_->wrapVector(vec);
            
            // Calculate "bonds" and build Q_lm(r) where 
            //      Q_lm = Y_lm(theta(r),phi(r))                
            // The spherical harmonics are wrt any arbitrary coordinate
            // system, we choose standard spherical coordinates 
            
            r = sqrt(pow(vec.x(),2)+pow(vec.y(),2)+pow(vec.z(),2));
            
            // Check to see if neighbor is in bond cutoff 
            
            if (r < rCut_) {            
              theta = atan2(vec.y(), vec.x());
              phi = acos(vec.z()/r);
              for(int m = -lNumber_; m <= lNumber_; m++){
                sphericalHarmonic.setM(m);
                QBar_lm[m] += sphericalHarmonic.getValueAt(theta,phi);
              }
              nBonds++;
            }  
          }
        }
        
        // Normalize Qbar
        for (int m = -lNumber_;m <= lNumber_; m++){
          QBar_lm[m] /= nBonds; 
        }

        // Find second order invariant Q_l

        QSq_l = 0.0;
        for (int m = -lNumber_; m <= lNumber_; m++){
          QSq_l += pow(QBar_lm[m], 2);  
        }
        Q_l = sqrt(QSq_l*(4.0 * NumericConstant::PI / (2.0*(RealType)lNumber_ + 1)));
     
        // Find Third Order Invariant W_l

        // Make arrays for Wigner3jm
        double* THRCOF = new double[mSize_];
        // Variables for Wigner routine
        double l_ = (double)lNumber_;
        double m1Pass, m2Min, m2Max;
        int error, m1, m2, m3;

        RealType W_l;
        RealType W_l_hat;
        W_l = 0.0;
        for (int m1 = -lNumber_; m1 <= lNumber_; m1++) {
          // Zero work array
          for (int ii = 0; ii < mSize_; ii++){
            THRCOF[i] = 0.0;
          }
          // Get Wigner coefficients
          m1Pass = (double)m1;
          Wigner3jm(&l_, &l_, &l_, &m1Pass, &m2Min, &m2Max, THRCOF, &mSize_, &error);
          for (int m_index = 1; i < (int)(m2Max - m2Min-1.0); m_index++) {
            m2 = floor(m2Min) + m_index - 1;
            m3 = -m1-m2;
            W_l += THRCOF[m_index]*QBar_lm[m1+lNumber_]*QBar_lm[m2+lNumber_]*QBar_lm[m3+lNumber_];
          }
        }

        W_l_hat = W_l / pow(QSq_l, 1.5);

        // accumulate histogram data for Q_l and W_l_hat:

        collectHistogram(Q_l, W_l_hat);
                
      }
    }
    
    writeOrderParameter();
    
  }


  void BondOrderParameter::collectHistogram(RealType Q_l, RealType W_l_hat) {

    if (Q_l >= MinQ_ && Q_l < MaxQ_) {
      int qbin = (Q_l - MinQ_) / deltaQ_;
      Q_histogram_[qbin] += 1;
      Qcount_++;
      sumQ_ += Q_l;
      sumQ2_ += Q_l * Q_l;
    } else {
      sprintf( painCave.errMsg,
               "Q_l value outside reasonable range\n");
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();  
    }

    if (W_l_hat >= MinW_ && W_l_hat < MaxW_) {
      int wbin = (W_l_hat - MinW_) / deltaW_;
      W_histogram_[wbin] += 1;
      Wcount_++;
      sumW_  += W_l_hat;
      sumW2_ += W_l_hat*W_l_hat;
    } else {
      sprintf( painCave.errMsg,
               "W_l_hat value outside reasonable range\n");
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();  
    }
  }  

  void BondOrderParameter::writeOrderParameter() {

    std::ofstream osq((getOutputFileName() + "q").c_str());

    if (osq.is_open()) {

      RealType qAvg = sumQ_ / (RealType) Qcount_;
      RealType qStdDev = sumQ2_ / (RealType) Qcount_ - qAvg*qAvg;
      
      osq << "# Bond Order Parameter Q_" << lNumber_ << "\n";
      osq << "# selection: (" << selectionScript_ << ")\n";
      osq << "# <Q_" << lNumber_ << ">: " << qAvg << "\n";
      osq << "# std. dev.: " << qStdDev << "\n";
      
      // Normalize by number of frames and write it out:
      for (int i = 0; i < Q_histogram_.size(); ++i) {
        RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;
        osq << Qval << "\t" << Q_histogram_[i] / frameCounter_ << "\n";
      }
      
      osq.close();
    } else {
      sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n", 
              (getOutputFileName() + "q").c_str());
      painCave.isFatal = 1;
      simError();  
    }

    std::ofstream osw((getOutputFileName() + "w").c_str());

    if (osw.is_open()) {

      RealType wAvg = sumW_ / (RealType) Wcount_;
      RealType wStdDev = sumW2_ / (RealType) Wcount_ - wAvg*wAvg;
      
      osw << "# Bond Order Parameter W_" << lNumber_ << "\n";
      osw << "# selection: (" << selectionScript_ << ")\n";
      osw << "# <W_" << lNumber_ << ">: " << wAvg << "\n";
      osw << "# std. dev.: " << wStdDev << "\n";
      
      // Normalize by number of frames and write it out:
      for (int i = 0; i < W_histogram_.size(); ++i) {
        RealType Wval = MinW_ + (i + 0.5) * deltaW_;
        osw << Wval << "\t" << W_histogram_[i] / frameCounter_ << "\n";
      }
      
      osw.close();
    } else {
      sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n", 
              (getOutputFileName() + "w").c_str());
      painCave.isFatal = 1;
      simError();  
    }
  }
}
Revision:	1041
Committed:	Wed Sep 20 20:13:40 2006 UTC (19 years, 1 month ago) by gezelter
File size:	11019 byte(s)
Log Message:	fixed bugs (mostly in BondOrderParameter)
#	User	Rev	Content
1	chuckv	1038	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
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			*/
48	gezelter	1039
49	chuckv	1038	#include "applications/staticProps/BondOrderParameter.hpp"
50			#include "utils/simError.h"
51			#include "io/DumpReader.hpp"
52			#include "primitives/Molecule.hpp"
53			#include "utils/NumericConstant.hpp"
54			#include "math/RealSphericalHarmonic.hpp"
55	gezelter	1041
56	chuckv	1038	namespace oopse {
57
58	gezelter	1039	BondOrderParameter::BondOrderParameter(SimInfo* info,
59			const std::string& filename,
60			const std::string& sele,
61	gezelter	1041	double rCut, int lNumber, int nbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
62	gezelter	1039
63	gezelter	1041	setOutputName(getPrefix(filename) + ".bo");
64	chuckv	1038
65	gezelter	1039	evaluator_.loadScriptString(sele);
66			if (!evaluator_.isDynamic()) {
67			seleMan_.setSelectionSet(evaluator_.evaluate());
68	chuckv	1038	}
69
70	gezelter	1039	// Set up cutoff radius and order of the Legendre Polynomial:
71
72	chuckv	1038	lNumber_ = lNumber;
73			rCut_ = rCut;
74	gezelter	1039	mSize_ = 2*lNumber_+1;
75	chuckv	1038
76	gezelter	1041	// Q can take values from 0 to 1
77	chuckv	1038
78	gezelter	1041	MinQ_ = 0.0;
79			MaxQ_ = 1.0;
80			deltaQ_ = (MaxQ_ - MinQ_) / nbins;
81	gezelter	1039	Q_histogram_.resize(nbins);
82	gezelter	1041
83			// W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll
84			// use values for MinW_ and MaxW_ that are slightly larger than this:
85
86			MinW_ = -0.18;
87			MaxW_ = 0.18;
88			deltaW_ = (MaxW_ - MinW_) / nbins;
89	gezelter	1039	W_histogram_.resize(nbins);
90	chuckv	1038
91	gezelter	1039	}
92	chuckv	1038
93	gezelter	1041	BondOrderParameter::~BondOrderParameter() {
94			Q_histogram_.clear();
95			W_histogram_.clear();
96			}
97
98	gezelter	1039	void BondOrderParameter::initalizeHistogram() {
99			std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0);
100			std::fill(W_histogram_.begin(), W_histogram_.end(), 0);
101			}
102	chuckv	1038
103	gezelter	1039	void BondOrderParameter::process() {
104			Molecule* mol;
105			Atom* atom;
106			RigidBody* rb;
107			SimInfo::MoleculeIterator mi;
108			Molecule::RigidBodyIterator rbIter;
109			Molecule::AtomIterator ai;
110			StuntDouble* sd;
111			RealType theta;
112			RealType phi;
113			RealType r;
114			RealType dist;
115			std::map<int, RealType> QBar_lm;
116			RealType QSq_l;
117			RealType Q_l;
118			int nBonds;
119			RealSphericalHarmonic sphericalHarmonic;
120			int i, j;
121
122	gezelter	1040	// Set the l for the spherical harmonic, it doesn't change
123			sphericalHarmonic.setL(lNumber_);
124
125
126	gezelter	1039	DumpReader reader(info_, dumpFilename_);
127			int nFrames = reader.getNFrames();
128	gezelter	1041	frameCounter_ = 0;
129	chuckv	1038
130	gezelter	1039	for (int istep = 0; istep < nFrames; istep += step_) {
131			reader.readFrame(istep);
132	gezelter	1041	frameCounter_++;
133	gezelter	1039	currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
134
135			if (evaluator_.isDynamic()) {
136			seleMan_.setSelectionSet(evaluator_.evaluate());
137			}
138	chuckv	1038
139	gezelter	1039	// update the positions of atoms which belong to the rigidbodies
140	chuckv	1038
141	gezelter	1039	for (mol = info_->beginMolecule(mi); mol != NULL;
142			mol = info_->nextMolecule(mi)) {
143			for (rb = mol->beginRigidBody(rbIter); rb != NULL;
144			rb = mol->nextRigidBody(rbIter)) {
145			rb->updateAtoms();
146			}
147			}
148
149			// outer loop is over the selected StuntDoubles:
150	chuckv	1038
151	gezelter	1039	for (sd = seleMan_.beginSelected(i); sd != NULL;
152			sd = seleMan_.nextSelected(i)) {
153	chuckv	1038
154	gezelter	1039	// For this central atom, zero out nBonds and QBar_lm
155	chuckv	1038
156	gezelter	1039	nBonds = 0;
157
158			for (int m = -lNumber_; m <= lNumber_; m++) {
159			QBar_lm[m] = 0.0;
160			}
161
162			// inner loop is over all other atoms in the system:
163
164			for (mol = info_->beginMolecule(mi); mol != NULL;
165			mol = info_->nextMolecule(mi)) {
166			for (atom = mol->beginAtom(ai); atom != NULL;
167			atom = mol->nextAtom(ai)) {
168	chuckv	1038
169
170	gezelter	1039	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			}
198	chuckv	1038
199	gezelter	1039	// Find second order invariant Q_l
200	chuckv	1038
201	gezelter	1039	QSq_l = 0.0;
202			for (int m = -lNumber_; m <= lNumber_; m++){
203			QSq_l += pow(QBar_lm[m], 2);
204			}
205			Q_l = sqrt(QSq_l(4.0 NumericConstant::PI / (2.0*(RealType)lNumber_ + 1)));
206
207			// Find Third Order Invariant W_l
208	chuckv	1038
209	gezelter	1039	// Make arrays for Wigner3jm
210			double* THRCOF = new double[mSize_];
211			// Variables for Wigner routine
212			double l_ = (double)lNumber_;
213	gezelter	1041	double m1Pass, m2Min, m2Max;
214	gezelter	1039	int error, m1, m2, m3;
215	gezelter	1040
216			RealType W_l;
217			RealType W_l_hat;
218			W_l = 0.0;
219	gezelter	1039	for (int m1 = -lNumber_; m1 <= lNumber_; m1++) {
220			// Zero work array
221	gezelter	1040	for (int ii = 0; ii < mSize_; ii++){
222	gezelter	1039	THRCOF[i] = 0.0;
223			}
224			// Get Wigner coefficients
225	gezelter	1041	m1Pass = (double)m1;
226			Wigner3jm(&l_, &l_, &l_, &m1Pass, &m2Min, &m2Max, THRCOF, &mSize_, &error);
227	gezelter	1039	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	gezelter	1040	W_l += THRCOF[m_index]QBar_lm[m1+lNumber_]QBar_lm[m2+lNumber_]*QBar_lm[m3+lNumber_];
231	gezelter	1039	}
232			}
233	chuckv	1038
234	gezelter	1040	W_l_hat = W_l / pow(QSq_l, 1.5);
235	chuckv	1038
236	gezelter	1039	// accumulate histogram data for Q_l and W_l_hat:
237	chuckv	1038
238	gezelter	1039	collectHistogram(Q_l, W_l_hat);
239
240	chuckv	1038	}
241	gezelter	1039	}
242
243			writeOrderParameter();
244
245			}
246	chuckv	1038
247
248	gezelter	1041	void BondOrderParameter::collectHistogram(RealType Q_l, RealType W_l_hat) {
249	chuckv	1038
250	gezelter	1041	if (Q_l >= MinQ_ && Q_l < MaxQ_) {
251			int qbin = (Q_l - MinQ_) / deltaQ_;
252			Q_histogram_[qbin] += 1;
253			Qcount_++;
254			sumQ_ += Q_l;
255			sumQ2_ += Q_l * Q_l;
256			} else {
257			sprintf( painCave.errMsg,
258			"Q_l value outside reasonable range\n");
259			painCave.severity = OOPSE_ERROR;
260			painCave.isFatal = 1;
261			simError();
262	gezelter	1039	}
263	chuckv	1038
264	gezelter	1041	if (W_l_hat >= MinW_ && W_l_hat < MaxW_) {
265			int wbin = (W_l_hat - MinW_) / deltaW_;
266			W_histogram_[wbin] += 1;
267			Wcount_++;
268			sumW_ += W_l_hat;
269			sumW2_ += W_l_hat*W_l_hat;
270			} else {
271			sprintf( painCave.errMsg,
272			"W_l_hat value outside reasonable range\n");
273			painCave.severity = OOPSE_ERROR;
274			painCave.isFatal = 1;
275			simError();
276	chuckv	1038	}
277	gezelter	1041	}
278	chuckv	1038
279	gezelter	1039	void BondOrderParameter::writeOrderParameter() {
280	chuckv	1038
281	gezelter	1041	std::ofstream osq((getOutputFileName() + "q").c_str());
282	chuckv	1038
283	gezelter	1041	if (osq.is_open()) {
284	chuckv	1038
285	gezelter	1041	RealType qAvg = sumQ_ / (RealType) Qcount_;
286			RealType qStdDev = sumQ2_ / (RealType) Qcount_ - qAvg*qAvg;
287
288			osq << "# Bond Order Parameter Q_" << lNumber_ << "\n";
289			osq << "# selection: (" << selectionScript_ << ")\n";
290			osq << "# <Q_" << lNumber_ << ">: " << qAvg << "\n";
291			osq << "# std. dev.: " << qStdDev << "\n";
292
293			// Normalize by number of frames and write it out:
294			for (int i = 0; i < Q_histogram_.size(); ++i) {
295			RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;
296			osq << Qval << "\t" << Q_histogram_[i] / frameCounter_ << "\n";
297			}
298
299			osq.close();
300			} else {
301			sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n",
302			(getOutputFileName() + "q").c_str());
303			painCave.isFatal = 1;
304			simError();
305	gezelter	1039	}
306	chuckv	1038
307	gezelter	1041	std::ofstream osw((getOutputFileName() + "w").c_str());
308	chuckv	1038
309	gezelter	1041	if (osw.is_open()) {
310	chuckv	1038
311	gezelter	1041	RealType wAvg = sumW_ / (RealType) Wcount_;
312			RealType wStdDev = sumW2_ / (RealType) Wcount_ - wAvg*wAvg;
313
314			osw << "# Bond Order Parameter W_" << lNumber_ << "\n";
315			osw << "# selection: (" << selectionScript_ << ")\n";
316			osw << "# <W_" << lNumber_ << ">: " << wAvg << "\n";
317			osw << "# std. dev.: " << wStdDev << "\n";
318
319			// Normalize by number of frames and write it out:
320			for (int i = 0; i < W_histogram_.size(); ++i) {
321			RealType Wval = MinW_ + (i + 0.5) * deltaW_;
322			osw << Wval << "\t" << W_histogram_[i] / frameCounter_ << "\n";
323			}
324
325			osw.close();
326			} else {
327			sprintf(painCave.errMsg, "BondOrderParameter: unable to open %s\n",
328			(getOutputFileName() + "w").c_str());
329			painCave.isFatal = 1;
330			simError();
331			}
332			}
333	gezelter	1039	}