applications/staticProps/BOPofR.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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 *
 *  Created by J. Daniel Gezelter on 09/26/06.
 *  @author  J. Daniel Gezelter
 *  @version $Id: BOPofR.cpp,v 1.4 2009-11-25 20:01:58 gezelter Exp $
 *
 */
 
#include "applications/staticProps/BOPofR.hpp"
#include "utils/simError.h"
#include "io/DumpReader.hpp"
#include "primitives/Molecule.hpp"
#include "utils/NumericConstant.hpp"


namespace OpenMD {

  BOPofR::BOPofR(SimInfo* info, const std::string& filename, const std::string& sele, double rCut,
                 int nbins, RealType len) : 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:

    rCut_ = rCut;
    nBins_ = nbins;
    len_ = len;
        
    deltaR_ = len_/nBins_;
    RCount_.resize(nBins_);
    WofR_.resize(nBins_);
    QofR_.resize(nBins_);

        for (int i = 0; i < nBins_; i++){
                RCount_[i] = 0;
                WofR_[i] = 0;
                QofR_[i] = 0;
        }
        
    // Make arrays for Wigner3jm
    double* THRCOF = new double[2*lMax_+1];
    // Variables for Wigner routine
    double lPass, m1Pass, m2m, m2M;
    int error, mSize;
    mSize = 2*lMax_+1;

    for (int l = 0; l <= lMax_; l++) {
      lPass = (double)l;
      for (int m1 = -l; m1 <= l; m1++) {
        m1Pass = (double)m1;

        std::pair<int,int> lm = std::make_pair(l, m1);
        
        // Zero work array
        for (int ii = 0; ii < 2*l + 1; ii++){
          THRCOF[ii] = 0.0;
        }

        // Get Wigner coefficients
        Wigner3jm(&lPass, &lPass, &lPass, 
                  &m1Pass, &m2m, &m2M, 
                  THRCOF, &mSize, &error);
        
        m2Min[lm] = (int)floor(m2m);
        m2Max[lm] = (int)floor(m2M);
        
        for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) {
          w3j[lm].push_back(THRCOF[mmm]);
        }
      }
    }

    delete [] THRCOF;
    THRCOF = NULL;      
        
  }
  
  BOPofR::~BOPofR() {
          /*
        std::cerr << "Freeing stuff" << std::endl;
    for (int l = 0; l <= lMax_; l++) {
      for (int m = -l; m <= l; m++) {
        w3j[std::make_pair(l,m)].clear();
      }
    }
        std::cerr << "w3j made free...." << std::endl;
   for (int bin = 0; bin < nBins_; bin++) {
                QofR_[bin].clear();
                WofR_[bin].clear();
                RCount_[bin].clear();
    }
        std::cout << "R arrays made free...." << std::endl;
   w3j.clear();
    m2Min.clear();
    m2Max.clear();
    RCount_.clear();
    WofR_.clear();
    QofR_.clear();
 */
  }

  
  void BOPofR::initalizeHistogram() {
        for (int i = 0; i < nBins_; i++){
                RCount_[i] = 0;
                WofR_[i] = 0;
                QofR_[i] = 0;
        }
  }


  void BOPofR::process() {
    Molecule* mol;
    Atom* atom;
    RigidBody* rb;
    int myIndex;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;
    Molecule::AtomIterator ai;
    StuntDouble* sd;
    Vector3d vec;
    RealType costheta;
    RealType phi;
    RealType r;
    RealType dist;
    Vector3d rCOM;
    RealType distCOM;
    Vector3d pos;
    Vector3d CenterOfMass;
    std::map<std::pair<int,int>,ComplexType> q;
    std::vector<RealType> q_l;
    std::vector<RealType> q2;
    std::vector<ComplexType> w;
    std::vector<ComplexType> w_hat;
    std::map<std::pair<int,int>,ComplexType> QBar;
    std::vector<RealType> Q2;
    std::vector<RealType> Q;
    std::vector<ComplexType> W;
    std::vector<ComplexType> W_hat;
    int nBonds, Nbonds;
    SphericalHarmonic sphericalHarmonic;
    int i, j;

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

    q_l.resize(lMax_+1);
    q2.resize(lMax_+1);
    w.resize(lMax_+1);
    w_hat.resize(lMax_+1);

    Q2.resize(lMax_+1);
    Q.resize(lMax_+1);
    W.resize(lMax_+1);
    W_hat.resize(lMax_+1);
    Nbonds = 0;

    for (int istep = 0; istep < nFrames; istep += step_) {
      reader.readFrame(istep);
      frameCounter_++;
      currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
      CenterOfMass = info_->getCom();
      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)) {

        myIndex = sd->getGlobalIndex();
        
        nBonds = 0;
        
        for (int l = 0; l <= lMax_; l++) {
          for (int m = -l; m <= l; m++) {
            q[std::make_pair(l,m)] = 0.0;
          }
        }
        pos = sd->getPos();
        rCOM = CenterOfMass - pos;
        if (usePeriodicBoundaryConditions_) 
          currentSnapshot_->wrapVector(rCOM);
        distCOM = rCOM.length();

        // 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)) {

            if (atom->getGlobalIndex() != myIndex) {
              vec = pos - atom->getPos();       

              if (usePeriodicBoundaryConditions_) 
                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 = vec.length();
              
              // Check to see if neighbor is in bond cutoff 
              
              if (r < rCut_) { 
                costheta = vec.z() / r; 
                phi = atan2(vec.y(), vec.x());

                for (int l = 0; l <= lMax_; l++) {
                  sphericalHarmonic.setL(l);
                  for(int m = -l; m <= l; m++){
                    sphericalHarmonic.setM(m);
                    q[std::make_pair(l,m)] += sphericalHarmonic.getValueAt(costheta, phi);
                  }
                }
                nBonds++;
              }  
            }
          }
        }
        
        
        for (int l = 0; l <= lMax_; l++) {
          q2[l] = 0.0;
          for (int m = -l; m <= l; m++){
            q[std::make_pair(l,m)] /= (RealType)nBonds;            
            q2[l] += norm(q[std::make_pair(l,m)]);
          }
          q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
        }
        
        // Find Third Order Invariant W_l
    
        for (int l = 0; l <= lMax_; l++) {
          w[l] = 0.0;
          for (int m1 = -l; m1 <= l; m1++) {
            std::pair<int,int> lm = std::make_pair(l, m1);
            for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
              int m2 = m2Min[lm] + mmm;
              int m3 = -m1-m2;
              w[l] += w3j[lm][mmm] * q[lm] * 
                q[std::make_pair(l,m2)] *  q[std::make_pair(l,m3)];
            }
          }
          
          w_hat[l] = w[l] / pow(q2[l], 1.5);
        }

        collectHistogram(q_l, w_hat, distCOM);
                
//              printf( "%s  %18.10g %18.10g %18.10g %18.10g \n", sd->getType().c_str(),pos[0],pos[1],pos[2],real(w_hat[6]));

      }
    }
        
    writeOrderParameter();    
  }

  void BOPofR::collectHistogram(std::vector<RealType> q, 
                                std::vector<ComplexType> what, RealType distCOM) {

    if ( distCOM < len_){
      // Figure out where this distance goes...
      int whichBin = distCOM / deltaR_;
      RCount_[whichBin]++;

      if(real(what[6]) < -0.15){                                
                WofR_[whichBin]++;
      }
          if(q[6] > 0.5){
        QofR_[whichBin]++;
          }
    }  

  }

  void BOPofR::writeOrderParameter() {
    
    std::ofstream osq((getOutputFileName() + "qr").c_str());

    if (osq.is_open()) {
      
      // Normalize by number of frames and write it out:
          
      for (int i = 0; i < nBins_; ++i) {
        RealType Rval = (i + 0.5) * deltaR_;               
        osq << Rval;
                if (RCount_[i] == 0){
                        osq << "\t" << 0;
                        osq << "\n";
                }else{
                osq << "\t" << (RealType)QofR_[i]/(RealType)RCount_[i];        
                osq << "\n";
                }
      }

      osq.close();

    } else {
      sprintf(painCave.errMsg, "BOPofR: unable to open %s\n", 
              (getOutputFileName() + "q").c_str());
      painCave.isFatal = 1;
      simError();  
    }

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

    if (osw.is_open()) {
      // Normalize by number of frames and write it out:
      for (int i = 0; i < nBins_; ++i) {
        RealType Rval = deltaR_ * (i + 0.5);               
        osw << Rval;
                if (RCount_[i] == 0){
                        osw << "\t" << 0;
                        osw << "\n";
                }else{
                osw << "\t" << (RealType)WofR_[i]/(RealType)RCount_[i];
                osw << "\n";
                }
      }

      osw.close();
    } else {
      sprintf(painCave.errMsg, "BOPofR: unable to open %s\n", 
              (getOutputFileName() + "w").c_str());
      painCave.isFatal = 1;
      simError();  
    
    }
        
  }
}
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File size:	11516 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	Content
1	/*
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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
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: BOPofR.cpp,v 1.4 2009-11-25 20:01:58 gezelter Exp $
44	*
45	*/
46
47	#include "applications/staticProps/BOPofR.hpp"
48	#include "utils/simError.h"
49	#include "io/DumpReader.hpp"
50	#include "primitives/Molecule.hpp"
51	#include "utils/NumericConstant.hpp"
52
53
54	namespace OpenMD {
55
56	BOPofR::BOPofR(SimInfo* info, const std::string& filename, const std::string& sele, double rCut,
57	int nbins, RealType len) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
58
59	setOutputName(getPrefix(filename) + ".bo");
60
61	evaluator_.loadScriptString(sele);
62	if (!evaluator_.isDynamic()) {
63	seleMan_.setSelectionSet(evaluator_.evaluate());
64	}
65
66	// Set up cutoff radius and order of the Legendre Polynomial:
67
68	rCut_ = rCut;
69	nBins_ = nbins;
70	len_ = len;
71
72	deltaR_ = len_/nBins_;
73	RCount_.resize(nBins_);
74	WofR_.resize(nBins_);
75	QofR_.resize(nBins_);
76
77	for (int i = 0; i < nBins_; i++){
78	RCount_[i] = 0;
79	WofR_[i] = 0;
80	QofR_[i] = 0;
81	}
82
83	// Make arrays for Wigner3jm
84	double* THRCOF = new double[2*lMax_+1];
85	// Variables for Wigner routine
86	double lPass, m1Pass, m2m, m2M;
87	int error, mSize;
88	mSize = 2*lMax_+1;
89
90	for (int l = 0; l <= lMax_; l++) {
91	lPass = (double)l;
92	for (int m1 = -l; m1 <= l; m1++) {
93	m1Pass = (double)m1;
94
95	std::pair<int,int> lm = std::make_pair(l, m1);
96
97	// Zero work array
98	for (int ii = 0; ii < 2*l + 1; ii++){
99	THRCOF[ii] = 0.0;
100	}
101
102	// Get Wigner coefficients
103	Wigner3jm(&lPass, &lPass, &lPass,
104	&m1Pass, &m2m, &m2M,
105	THRCOF, &mSize, &error);
106
107	m2Min[lm] = (int)floor(m2m);
108	m2Max[lm] = (int)floor(m2M);
109
110	for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) {
111	w3j[lm].push_back(THRCOF[mmm]);
112	}
113	}
114	}
115
116	delete [] THRCOF;
117	THRCOF = NULL;
118
119	}
120
121	BOPofR::~BOPofR() {
122	/*
123	std::cerr << "Freeing stuff" << std::endl;
124	for (int l = 0; l <= lMax_; l++) {
125	for (int m = -l; m <= l; m++) {
126	w3j[std::make_pair(l,m)].clear();
127	}
128	}
129	std::cerr << "w3j made free...." << std::endl;
130	for (int bin = 0; bin < nBins_; bin++) {
131	QofR_[bin].clear();
132	WofR_[bin].clear();
133	RCount_[bin].clear();
134	}
135	std::cout << "R arrays made free...." << std::endl;
136	w3j.clear();
137	m2Min.clear();
138	m2Max.clear();
139	RCount_.clear();
140	WofR_.clear();
141	QofR_.clear();
142	*/
143	}
144
145
146	void BOPofR::initalizeHistogram() {
147	for (int i = 0; i < nBins_; i++){
148	RCount_[i] = 0;
149	WofR_[i] = 0;
150	QofR_[i] = 0;
151	}
152	}
153
154
155	void BOPofR::process() {
156	Molecule* mol;
157	Atom* atom;
158	RigidBody* rb;
159	int myIndex;
160	SimInfo::MoleculeIterator mi;
161	Molecule::RigidBodyIterator rbIter;
162	Molecule::AtomIterator ai;
163	StuntDouble* sd;
164	Vector3d vec;
165	RealType costheta;
166	RealType phi;
167	RealType r;
168	RealType dist;
169	Vector3d rCOM;
170	RealType distCOM;
171	Vector3d pos;
172	Vector3d CenterOfMass;
173	std::map<std::pair<int,int>,ComplexType> q;
174	std::vector<RealType> q_l;
175	std::vector<RealType> q2;
176	std::vector<ComplexType> w;
177	std::vector<ComplexType> w_hat;
178	std::map<std::pair<int,int>,ComplexType> QBar;
179	std::vector<RealType> Q2;
180	std::vector<RealType> Q;
181	std::vector<ComplexType> W;
182	std::vector<ComplexType> W_hat;
183	int nBonds, Nbonds;
184	SphericalHarmonic sphericalHarmonic;
185	int i, j;
186
187	DumpReader reader(info_, dumpFilename_);
188	int nFrames = reader.getNFrames();
189	frameCounter_ = 0;
190
191	q_l.resize(lMax_+1);
192	q2.resize(lMax_+1);
193	w.resize(lMax_+1);
194	w_hat.resize(lMax_+1);
195
196	Q2.resize(lMax_+1);
197	Q.resize(lMax_+1);
198	W.resize(lMax_+1);
199	W_hat.resize(lMax_+1);
200	Nbonds = 0;
201
202	for (int istep = 0; istep < nFrames; istep += step_) {
203	reader.readFrame(istep);
204	frameCounter_++;
205	currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
206	CenterOfMass = info_->getCom();
207	if (evaluator_.isDynamic()) {
208	seleMan_.setSelectionSet(evaluator_.evaluate());
209	}
210
211	// update the positions of atoms which belong to the rigidbodies
212
213	for (mol = info_->beginMolecule(mi); mol != NULL;
214	mol = info_->nextMolecule(mi)) {
215	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
216	rb = mol->nextRigidBody(rbIter)) {
217	rb->updateAtoms();
218	}
219	}
220
221	// outer loop is over the selected StuntDoubles:
222
223	for (sd = seleMan_.beginSelected(i); sd != NULL;
224	sd = seleMan_.nextSelected(i)) {
225
226	myIndex = sd->getGlobalIndex();
227
228	nBonds = 0;
229
230	for (int l = 0; l <= lMax_; l++) {
231	for (int m = -l; m <= l; m++) {
232	q[std::make_pair(l,m)] = 0.0;
233	}
234	}
235	pos = sd->getPos();
236	rCOM = CenterOfMass - pos;
237	if (usePeriodicBoundaryConditions_)
238	currentSnapshot_->wrapVector(rCOM);
239	distCOM = rCOM.length();
240
241	// inner loop is over all other atoms in the system:
242
243	for (mol = info_->beginMolecule(mi); mol != NULL;
244	mol = info_->nextMolecule(mi)) {
245	for (atom = mol->beginAtom(ai); atom != NULL;
246	atom = mol->nextAtom(ai)) {
247
248	if (atom->getGlobalIndex() != myIndex) {
249	vec = pos - atom->getPos();
250
251	if (usePeriodicBoundaryConditions_)
252	currentSnapshot_->wrapVector(vec);
253
254	// Calculate "bonds" and build Q_lm(r) where
255	// Q_lm = Y_lm(theta(r),phi(r))
256	// The spherical harmonics are wrt any arbitrary coordinate
257	// system, we choose standard spherical coordinates
258
259	r = vec.length();
260
261	// Check to see if neighbor is in bond cutoff
262
263	if (r < rCut_) {
264	costheta = vec.z() / r;
265	phi = atan2(vec.y(), vec.x());
266
267	for (int l = 0; l <= lMax_; l++) {
268	sphericalHarmonic.setL(l);
269	for(int m = -l; m <= l; m++){
270	sphericalHarmonic.setM(m);
271	q[std::make_pair(l,m)] += sphericalHarmonic.getValueAt(costheta, phi);
272	}
273	}
274	nBonds++;
275	}
276	}
277	}
278	}
279
280
281	for (int l = 0; l <= lMax_; l++) {
282	q2[l] = 0.0;
283	for (int m = -l; m <= l; m++){
284	q[std::make_pair(l,m)] /= (RealType)nBonds;
285	q2[l] += norm(q[std::make_pair(l,m)]);
286	}
287	q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
288	}
289
290	// Find Third Order Invariant W_l
291
292	for (int l = 0; l <= lMax_; l++) {
293	w[l] = 0.0;
294	for (int m1 = -l; m1 <= l; m1++) {
295	std::pair<int,int> lm = std::make_pair(l, m1);
296	for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
297	int m2 = m2Min[lm] + mmm;
298	int m3 = -m1-m2;
299	w[l] += w3j[lm][mmm] * q[lm] *
300	q[std::make_pair(l,m2)] * q[std::make_pair(l,m3)];
301	}
302	}
303
304	w_hat[l] = w[l] / pow(q2[l], 1.5);
305	}
306
307	collectHistogram(q_l, w_hat, distCOM);
308
309	// printf( "%s %18.10g %18.10g %18.10g %18.10g \n", sd->getType().c_str(),pos[0],pos[1],pos[2],real(w_hat[6]));
310
311	}
312	}
313
314	writeOrderParameter();
315	}
316
317	void BOPofR::collectHistogram(std::vector<RealType> q,
318	std::vector<ComplexType> what, RealType distCOM) {
319
320	if ( distCOM < len_){
321	// Figure out where this distance goes...
322	int whichBin = distCOM / deltaR_;
323	RCount_[whichBin]++;
324
325	if(real(what[6]) < -0.15){
326	WofR_[whichBin]++;
327	}
328	if(q[6] > 0.5){
329	QofR_[whichBin]++;
330	}
331	}
332
333	}
334
335	void BOPofR::writeOrderParameter() {
336
337	std::ofstream osq((getOutputFileName() + "qr").c_str());
338
339	if (osq.is_open()) {
340
341	// Normalize by number of frames and write it out:
342
343	for (int i = 0; i < nBins_; ++i) {
344	RealType Rval = (i + 0.5) * deltaR_;
345	osq << Rval;
346	if (RCount_[i] == 0){
347	osq << "\t" << 0;
348	osq << "\n";
349	}else{
350	osq << "\t" << (RealType)QofR_[i]/(RealType)RCount_[i];
351	osq << "\n";
352	}
353	}
354
355	osq.close();
356
357	} else {
358	sprintf(painCave.errMsg, "BOPofR: unable to open %s\n",
359	(getOutputFileName() + "q").c_str());
360	painCave.isFatal = 1;
361	simError();
362	}
363
364	std::ofstream osw((getOutputFileName() + "wr").c_str());
365
366	if (osw.is_open()) {
367	// Normalize by number of frames and write it out:
368	for (int i = 0; i < nBins_; ++i) {
369	RealType Rval = deltaR_ * (i + 0.5);
370	osw << Rval;
371	if (RCount_[i] == 0){
372	osw << "\t" << 0;
373	osw << "\n";
374	}else{
375	osw << "\t" << (RealType)WofR_[i]/(RealType)RCount_[i];
376	osw << "\n";
377	}
378	}
379
380	osw.close();
381	} else {
382	sprintf(painCave.errMsg, "BOPofR: unable to open %s\n",
383	(getOutputFileName() + "w").c_str());
384	painCave.isFatal = 1;
385	simError();
386
387	}
388
389	}
390	}