applications/staticProps/pAngle.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, 234107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 */

/* Calculates Rho(theta) */

#include <algorithm>
#include <fstream>
#include "applications/staticProps/pAngle.hpp"
#include "utils/simError.h"
#include "io/DumpReader.hpp"
#include "primitives/Molecule.hpp"
#include "brains/Thermo.hpp"

namespace OpenMD {
  
  pAngle::pAngle(SimInfo* info, const std::string& filename, 
                 const std::string& sele1, int nthetabins)
    : StaticAnalyser(info, filename), doVect_(true), doOffset_(false), 
      selectionScript1_(sele1), seleMan1_(info), seleMan2_(info),
      evaluator1_(info),  evaluator2_(info), 
      nThetaBins_(nthetabins) {
    
    setOutputName(getPrefix(filename) + ".pAngle");

    evaluator1_.loadScriptString(sele1);
    if (!evaluator1_.isDynamic()) {
      seleMan1_.setSelectionSet(evaluator1_.evaluate());
    }            
    
    count_.resize(nThetaBins_);
    histogram_.resize(nThetaBins_); 
  }

  pAngle::pAngle(SimInfo* info, const std::string& filename, 
                 const std::string& sele1, const std::string& sele2, 
                 int nthetabins)
    : StaticAnalyser(info, filename), doVect_(false), doOffset_(false),
      selectionScript1_(sele1), selectionScript2_(sele2), 
      seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info), 
      nThetaBins_(nthetabins) {
    
    setOutputName(getPrefix(filename) + ".pAngle");

    evaluator1_.loadScriptString(sele1);
    if (!evaluator1_.isDynamic()) {
      seleMan1_.setSelectionSet(evaluator1_.evaluate());
    }            
    
    evaluator2_.loadScriptString(sele2);
    if (!evaluator2_.isDynamic()) {
      seleMan2_.setSelectionSet(evaluator2_.evaluate());
    }            
    
    count_.resize(nThetaBins_);
    histogram_.resize(nThetaBins_); 
  }

  pAngle::pAngle(SimInfo* info, const std::string& filename, 
                 const std::string& sele1, int seleOffset, int nthetabins)
    : StaticAnalyser(info, filename), doVect_(false), doOffset_(true), 
      doOffset2_(false), selectionScript1_(sele1),  
      seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info), 
      seleOffset_(seleOffset),  nThetaBins_(nthetabins) {
    
    setOutputName(getPrefix(filename) + ".pAngle");
    
    evaluator1_.loadScriptString(sele1);
    if (!evaluator1_.isDynamic()) {
      seleMan1_.setSelectionSet(evaluator1_.evaluate());
    }            
    
    count_.resize(nThetaBins_);
    histogram_.resize(nThetaBins_);    
  }

  pAngle::pAngle(SimInfo* info, const std::string& filename, 
                 const std::string& sele1, int seleOffset, int seleOffset2,
                 int nthetabins)
    : StaticAnalyser(info, filename), doVect_(false), doOffset_(true), 
      doOffset2_(true), selectionScript1_(sele1),  
      seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info),
      seleOffset_(seleOffset), seleOffset2_(seleOffset2),
      nThetaBins_(nthetabins) {
    
    setOutputName(getPrefix(filename) + ".pAngle");
    
    evaluator1_.loadScriptString(sele1);
    if (!evaluator1_.isDynamic()) {
      seleMan1_.setSelectionSet(evaluator1_.evaluate());
    }            
    
    count_.resize(nThetaBins_);
    histogram_.resize(nThetaBins_);    
  }
  
  void pAngle::process() {
    Molecule* mol;
    RigidBody* rb;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;
    StuntDouble* sd1;
    StuntDouble* sd2;
    int ii; 
    int jj;

    Thermo thermo(info_);
    DumpReader reader(info_, dumpFilename_);    
    int nFrames = reader.getNFrames();

    nProcessed_ = nFrames/step_;

    std::fill(histogram_.begin(), histogram_.end(), 0.0);
    std::fill(count_.begin(), count_.end(), 0);
    
    for (int istep = 0; istep < nFrames; istep += step_) {
      reader.readFrame(istep);
      currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();

      for (mol = info_->beginMolecule(mi); mol != NULL; 
           mol = info_->nextMolecule(mi)) {
        //change the positions of atoms which belong to the rigidbodies
        for (rb = mol->beginRigidBody(rbIter); rb != NULL; 
             rb = mol->nextRigidBody(rbIter)) {
          rb->updateAtoms();
        }
      }
      
      Vector3d CenterOfMass = thermo.getCom();      

      if  (evaluator1_.isDynamic()) {
        seleMan1_.setSelectionSet(evaluator1_.evaluate());
      }
      
      if (doVect_) {

        
        for (sd1 = seleMan1_.beginSelected(ii); sd1 != NULL; 
             sd1 = seleMan1_.nextSelected(ii)) {
          
          Vector3d pos = sd1->getPos();
          
          Vector3d r1 = CenterOfMass - pos;
          // only do this if the stunt double actually has a vector associated
          // with it
          if (sd1->isDirectional()) {
            Vector3d vec = sd1->getA().getColumn(2);            
            vec.normalize();
            r1.normalize();
            RealType cosangle = dot(r1, vec);
            
            int binNo = int(nThetaBins_ * (1.0 + cosangle) / 2.0);
            count_[binNo]++;
          }
        }
      } else {
        if (doOffset_) {
          
          for (sd1 = seleMan1_.beginSelected(ii); sd1 != NULL;
               sd1 = seleMan1_.nextSelected(ii)) {
            
            // This will require careful rewriting if StaticProps is
            // ever parallelized.  For an example, see
            // Thermo::getTaggedAtomPairDistance
            Vector3d r1;
            
            if (doOffset2_) {
              int sd1Aind = sd1->getGlobalIndex() + seleOffset2_;
              StuntDouble* sd1A = info_->getIOIndexToIntegrableObject(sd1Aind);
              r1 = CenterOfMass - sd1A->getPos();              
            } else {
              r1 = CenterOfMass - sd1->getPos();
            }

            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(r1);


            int sd2Index = sd1->getGlobalIndex() + seleOffset_;
            sd2 = info_->getIOIndexToIntegrableObject(sd2Index);

            Vector3d r2 = CenterOfMass - sd2->getPos();
            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(r1);
            
            Vector3d rc = 0.5*(r1 + r2);
            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(rc);
            
            Vector3d vec = r1-r2;
            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(vec);
            
            rc.normalize();
            vec.normalize();
            RealType cosangle = dot(rc, vec);
            int binNo = int(nThetaBins_ * (1.0 + cosangle) / 2.0);
            count_[binNo]++;
          }        
        } else {
          
          if  (evaluator2_.isDynamic()) {
            seleMan2_.setSelectionSet(evaluator2_.evaluate());
          }
          
          if (seleMan1_.getSelectionCount() != seleMan2_.getSelectionCount() ) {
            sprintf( painCave.errMsg,
                     "In frame %d, the number of selected StuntDoubles are\n"
                     "\tnot the same in --sele1 and sele2\n", istep);
            painCave.severity = OPENMD_INFO;
            painCave.isFatal = 0;
            simError();            
          }
          
          for (sd1 = seleMan1_.beginSelected(ii), 
                 sd2 = seleMan2_.beginSelected(jj);
               sd1 != NULL && sd2 != NULL;
               sd1 = seleMan1_.nextSelected(ii), 
                 sd2 = seleMan2_.nextSelected(jj)) {
            
            Vector3d r1 = CenterOfMass - sd1->getPos();
            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(r1);
            
            Vector3d r2 = CenterOfMass - sd2->getPos();
            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(r1);
          
            Vector3d rc = 0.5*(r1 + r2);
            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(rc);
            
            Vector3d vec = r1-r2;
            if (usePeriodicBoundaryConditions_)
              currentSnapshot_->wrapVector(vec);
            
            rc.normalize();
            vec.normalize();
            RealType cosangle = dot(rc, vec);
            int binNo = int(nThetaBins_ * (1.0 + cosangle) / 2.0);
            count_[binNo]++;
            
          }
        }
      }
    }
      
    processHistogram();
    writeProbs();
    
  }
  
  void pAngle::processHistogram() {
    
    int atot = 0;
    for(unsigned int i = 0; i < count_.size(); ++i) 
      atot += count_[i];
    
    for(unsigned int i = 0; i < count_.size(); ++i) {
      histogram_[i] = double(count_[i] / double(atot));
    }    
  }
  
  
  void pAngle::writeProbs() {

    std::ofstream rdfStream(outputFilename_.c_str());
    if (rdfStream.is_open()) {
      rdfStream << "#pAngle\n";
      rdfStream << "#nFrames:\t" << nProcessed_ << "\n";
      rdfStream << "#selection1: (" << selectionScript1_ << ")";
      if (!doVect_) {
        rdfStream << "\tselection2: (" << selectionScript2_ << ")";
      }
      rdfStream << "\n";
      rdfStream << "#cos(theta)\tp(cos(theta))\n";
      RealType dct = 2.0 / histogram_.size();
      for (unsigned int i = 0; i < histogram_.size(); ++i) {
        RealType ct = -1.0 + (2.0 * i + 1) / (histogram_.size());
        rdfStream << ct << "\t" << histogram_[i]/dct << "\n";
      }
      
    } else {
      
      sprintf(painCave.errMsg, "pAngle: unable to open %s\n", 
              outputFilename_.c_str());
      painCave.isFatal = 1;
      simError();  
    }
    
    rdfStream.close();
  }
  
}

Revision:	2071
Committed:	Sat Mar 7 21:41:51 2015 UTC (10 years, 1 month ago) by gezelter
File size:	11747 byte(s)
Log Message:	Reducing the number of warnings when using g++ to compile.
#	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, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41	*/
42
43	/* Calculates Rho(theta) */
44
45	#include <algorithm>
46	#include <fstream>
47	#include "applications/staticProps/pAngle.hpp"
48	#include "utils/simError.h"
49	#include "io/DumpReader.hpp"
50	#include "primitives/Molecule.hpp"
51	#include "brains/Thermo.hpp"
52
53	namespace OpenMD {
54
55	pAngle::pAngle(SimInfo* info, const std::string& filename,
56	const std::string& sele1, int nthetabins)
57	: StaticAnalyser(info, filename), doVect_(true), doOffset_(false),
58	selectionScript1_(sele1), seleMan1_(info), seleMan2_(info),
59	evaluator1_(info), evaluator2_(info),
60	nThetaBins_(nthetabins) {
61
62	setOutputName(getPrefix(filename) + ".pAngle");
63
64	evaluator1_.loadScriptString(sele1);
65	if (!evaluator1_.isDynamic()) {
66	seleMan1_.setSelectionSet(evaluator1_.evaluate());
67	}
68
69	count_.resize(nThetaBins_);
70	histogram_.resize(nThetaBins_);
71	}
72
73	pAngle::pAngle(SimInfo* info, const std::string& filename,
74	const std::string& sele1, const std::string& sele2,
75	int nthetabins)
76	: StaticAnalyser(info, filename), doVect_(false), doOffset_(false),
77	selectionScript1_(sele1), selectionScript2_(sele2),
78	seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info),
79	nThetaBins_(nthetabins) {
80
81	setOutputName(getPrefix(filename) + ".pAngle");
82
83	evaluator1_.loadScriptString(sele1);
84	if (!evaluator1_.isDynamic()) {
85	seleMan1_.setSelectionSet(evaluator1_.evaluate());
86	}
87
88	evaluator2_.loadScriptString(sele2);
89	if (!evaluator2_.isDynamic()) {
90	seleMan2_.setSelectionSet(evaluator2_.evaluate());
91	}
92
93	count_.resize(nThetaBins_);
94	histogram_.resize(nThetaBins_);
95	}
96
97	pAngle::pAngle(SimInfo* info, const std::string& filename,
98	const std::string& sele1, int seleOffset, int nthetabins)
99	: StaticAnalyser(info, filename), doVect_(false), doOffset_(true),
100	doOffset2_(false), selectionScript1_(sele1),
101	seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info),
102	seleOffset_(seleOffset), nThetaBins_(nthetabins) {
103
104	setOutputName(getPrefix(filename) + ".pAngle");
105
106	evaluator1_.loadScriptString(sele1);
107	if (!evaluator1_.isDynamic()) {
108	seleMan1_.setSelectionSet(evaluator1_.evaluate());
109	}
110
111	count_.resize(nThetaBins_);
112	histogram_.resize(nThetaBins_);
113	}
114
115	pAngle::pAngle(SimInfo* info, const std::string& filename,
116	const std::string& sele1, int seleOffset, int seleOffset2,
117	int nthetabins)
118	: StaticAnalyser(info, filename), doVect_(false), doOffset_(true),
119	doOffset2_(true), selectionScript1_(sele1),
120	seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info),
121	seleOffset_(seleOffset), seleOffset2_(seleOffset2),
122	nThetaBins_(nthetabins) {
123
124	setOutputName(getPrefix(filename) + ".pAngle");
125
126	evaluator1_.loadScriptString(sele1);
127	if (!evaluator1_.isDynamic()) {
128	seleMan1_.setSelectionSet(evaluator1_.evaluate());
129	}
130
131	count_.resize(nThetaBins_);
132	histogram_.resize(nThetaBins_);
133	}
134
135	void pAngle::process() {
136	Molecule* mol;
137	RigidBody* rb;
138	SimInfo::MoleculeIterator mi;
139	Molecule::RigidBodyIterator rbIter;
140	StuntDouble* sd1;
141	StuntDouble* sd2;
142	int ii;
143	int jj;
144
145	Thermo thermo(info_);
146	DumpReader reader(info_, dumpFilename_);
147	int nFrames = reader.getNFrames();
148
149	nProcessed_ = nFrames/step_;
150
151	std::fill(histogram_.begin(), histogram_.end(), 0.0);
152	std::fill(count_.begin(), count_.end(), 0);
153
154	for (int istep = 0; istep < nFrames; istep += step_) {
155	reader.readFrame(istep);
156	currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
157
158	for (mol = info_->beginMolecule(mi); mol != NULL;
159	mol = info_->nextMolecule(mi)) {
160	//change the positions of atoms which belong to the rigidbodies
161	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
162	rb = mol->nextRigidBody(rbIter)) {
163	rb->updateAtoms();
164	}
165	}
166
167	Vector3d CenterOfMass = thermo.getCom();
168
169	if (evaluator1_.isDynamic()) {
170	seleMan1_.setSelectionSet(evaluator1_.evaluate());
171	}
172
173	if (doVect_) {
174
175
176	for (sd1 = seleMan1_.beginSelected(ii); sd1 != NULL;
177	sd1 = seleMan1_.nextSelected(ii)) {
178
179	Vector3d pos = sd1->getPos();
180
181	Vector3d r1 = CenterOfMass - pos;
182	// only do this if the stunt double actually has a vector associated
183	// with it
184	if (sd1->isDirectional()) {
185	Vector3d vec = sd1->getA().getColumn(2);
186	vec.normalize();
187	r1.normalize();
188	RealType cosangle = dot(r1, vec);
189
190	int binNo = int(nThetaBins_ * (1.0 + cosangle) / 2.0);
191	count_[binNo]++;
192	}
193	}
194	} else {
195	if (doOffset_) {
196
197	for (sd1 = seleMan1_.beginSelected(ii); sd1 != NULL;
198	sd1 = seleMan1_.nextSelected(ii)) {
199
200	// This will require careful rewriting if StaticProps is
201	// ever parallelized. For an example, see
202	// Thermo::getTaggedAtomPairDistance
203	Vector3d r1;
204
205	if (doOffset2_) {
206	int sd1Aind = sd1->getGlobalIndex() + seleOffset2_;
207	StuntDouble* sd1A = info_->getIOIndexToIntegrableObject(sd1Aind);
208	r1 = CenterOfMass - sd1A->getPos();
209	} else {
210	r1 = CenterOfMass - sd1->getPos();
211	}
212
213	if (usePeriodicBoundaryConditions_)
214	currentSnapshot_->wrapVector(r1);
215
216
217	int sd2Index = sd1->getGlobalIndex() + seleOffset_;
218	sd2 = info_->getIOIndexToIntegrableObject(sd2Index);
219
220	Vector3d r2 = CenterOfMass - sd2->getPos();
221	if (usePeriodicBoundaryConditions_)
222	currentSnapshot_->wrapVector(r1);
223
224	Vector3d rc = 0.5*(r1 + r2);
225	if (usePeriodicBoundaryConditions_)
226	currentSnapshot_->wrapVector(rc);
227
228	Vector3d vec = r1-r2;
229	if (usePeriodicBoundaryConditions_)
230	currentSnapshot_->wrapVector(vec);
231
232	rc.normalize();
233	vec.normalize();
234	RealType cosangle = dot(rc, vec);
235	int binNo = int(nThetaBins_ * (1.0 + cosangle) / 2.0);
236	count_[binNo]++;
237	}
238	} else {
239
240	if (evaluator2_.isDynamic()) {
241	seleMan2_.setSelectionSet(evaluator2_.evaluate());
242	}
243
244	if (seleMan1_.getSelectionCount() != seleMan2_.getSelectionCount() ) {
245	sprintf( painCave.errMsg,
246	"In frame %d, the number of selected StuntDoubles are\n"
247	"\tnot the same in --sele1 and sele2\n", istep);
248	painCave.severity = OPENMD_INFO;
249	painCave.isFatal = 0;
250	simError();
251	}
252
253	for (sd1 = seleMan1_.beginSelected(ii),
254	sd2 = seleMan2_.beginSelected(jj);
255	sd1 != NULL && sd2 != NULL;
256	sd1 = seleMan1_.nextSelected(ii),
257	sd2 = seleMan2_.nextSelected(jj)) {
258
259	Vector3d r1 = CenterOfMass - sd1->getPos();
260	if (usePeriodicBoundaryConditions_)
261	currentSnapshot_->wrapVector(r1);
262
263	Vector3d r2 = CenterOfMass - sd2->getPos();
264	if (usePeriodicBoundaryConditions_)
265	currentSnapshot_->wrapVector(r1);
266
267	Vector3d rc = 0.5*(r1 + r2);
268	if (usePeriodicBoundaryConditions_)
269	currentSnapshot_->wrapVector(rc);
270
271	Vector3d vec = r1-r2;
272	if (usePeriodicBoundaryConditions_)
273	currentSnapshot_->wrapVector(vec);
274
275	rc.normalize();
276	vec.normalize();
277	RealType cosangle = dot(rc, vec);
278	int binNo = int(nThetaBins_ * (1.0 + cosangle) / 2.0);
279	count_[binNo]++;
280
281	}
282	}
283	}
284	}
285
286	processHistogram();
287	writeProbs();
288
289	}
290
291	void pAngle::processHistogram() {
292
293	int atot = 0;
294	for(unsigned int i = 0; i < count_.size(); ++i)
295	atot += count_[i];
296
297	for(unsigned int i = 0; i < count_.size(); ++i) {
298	histogram_[i] = double(count_[i] / double(atot));
299	}
300	}
301
302
303	void pAngle::writeProbs() {
304
305	std::ofstream rdfStream(outputFilename_.c_str());
306	if (rdfStream.is_open()) {
307	rdfStream << "#pAngle\n";
308	rdfStream << "#nFrames:\t" << nProcessed_ << "\n";
309	rdfStream << "#selection1: (" << selectionScript1_ << ")";
310	if (!doVect_) {
311	rdfStream << "\tselection2: (" << selectionScript2_ << ")";
312	}
313	rdfStream << "\n";
314	rdfStream << "#cos(theta)\tp(cos(theta))\n";
315	RealType dct = 2.0 / histogram_.size();
316	for (unsigned int i = 0; i < histogram_.size(); ++i) {
317	RealType ct = -1.0 + (2.0 * i + 1) / (histogram_.size());
318	rdfStream << ct << "\t" << histogram_[i]/dct << "\n";
319	}
320
321	} else {
322
323	sprintf(painCave.errMsg, "pAngle: unable to open %s\n",
324	outputFilename_.c_str());
325	painCave.isFatal = 1;
326	simError();
327	}
328
329	rdfStream.close();
330	}
331
332	}
333