applications/staticProps/GofAngle2.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).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */

#include <algorithm>
#include <fstream>
#include "applications/staticProps/GofAngle2.hpp"
#include "primitives/Atom.hpp"
#include "types/MultipoleAdapter.hpp"
#include "utils/simError.h"

namespace OpenMD {

  GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, 
                       const std::string& sele1, 
                       const std::string& sele2, int nangleBins)
    : RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins), 
      evaluator3_(info), 
      seleMan3_(info), doSele3_(false) {
    
    setOutputName(getPrefix(filename) + ".gto");
    
    deltaCosAngle_ = 2.0 / nAngleBins_;
    
    histogram_.resize(nAngleBins_);
    avgGofr_.resize(nAngleBins_);
    for (int i = 0 ; i < nAngleBins_; ++i) {
      histogram_[i].resize(nAngleBins_);
      avgGofr_[i].resize(nAngleBins_);
    }   
  }

  GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, 
                       const std::string& sele1, 
                       const std::string& sele2, 
                       const std::string& sele3, int nangleBins)
    : RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins), 
      evaluator3_(info), selectionScript3_(sele3),
      seleMan3_(info), doSele3_(true) {
    
    setOutputName(getPrefix(filename) + ".gto");

    deltaCosAngle_ = 2.0 / nAngleBins_;
    
    histogram_.resize(nAngleBins_);
    avgGofr_.resize(nAngleBins_);
    for (int i = 0 ; i < nAngleBins_; ++i) {
      histogram_[i].resize(nAngleBins_);
      avgGofr_[i].resize(nAngleBins_);
    }    
    evaluator3_.loadScriptString(sele3);      
    if (!evaluator3_.isDynamic()) {
      seleMan3_.setSelectionSet(evaluator3_.evaluate());
    }
  }

  void GofAngle2::processNonOverlapping( SelectionManager& sman1, 
                                         SelectionManager& sman2) {
    StuntDouble* sd1;
    StuntDouble* sd2;
    StuntDouble* sd3;
    int i;    
    int j;
    int k;
    
    // This is the same as a non-overlapping pairwise loop structure:
    // for (int i = 0;  i < ni ; ++i ) {
    //   for (int j = 0; j < nj; ++j) {} 
    // }

    if (doSele3_) {
      if  (evaluator3_.isDynamic()) {
        seleMan3_.setSelectionSet(evaluator3_.evaluate());
      }
      if (sman1.getSelectionCount() != seleMan3_.getSelectionCount() ) {
        RadialDistrFunc::processNonOverlapping( sman1, sman2 );
      }

      for (sd1 = sman1.beginSelected(i), sd3 = seleMan3_.beginSelected(k); 
           sd1 != NULL && sd3 != NULL; 
           sd1 = sman1.nextSelected(i), sd3 = seleMan3_.nextSelected(k)) {
        for (sd2 = sman2.beginSelected(j); sd2 != NULL; 
             sd2 = sman2.nextSelected(j)) {
          collectHistogram(sd1, sd2, sd3);
        }
      }
    } else {
      RadialDistrFunc::processNonOverlapping( sman1, sman2 );
    }
  }

  void GofAngle2::processOverlapping( SelectionManager& sman) {
    StuntDouble* sd1;
    StuntDouble* sd2;
    StuntDouble* sd3;
    int i;    
    int j;
    int k;

    // This is the same as a pairwise loop structure:
    // for (int i = 0;  i < n-1 ; ++i ) {
    //   for (int j = i + 1; j < n; ++j) {} 
    // }
    
    if (doSele3_) {
      if  (evaluator3_.isDynamic()) {
        seleMan3_.setSelectionSet(evaluator3_.evaluate());
      }
      if (sman.getSelectionCount() != seleMan3_.getSelectionCount() ) {
        RadialDistrFunc::processOverlapping( sman);
      }
      for (sd1 = sman.beginSelected(i), sd3 = seleMan3_.beginSelected(k); 
           sd1 != NULL && sd3 != NULL; 
           sd1 = sman.nextSelected(i), sd3 = seleMan3_.nextSelected(k)) {
        for (j  = i, sd2 = sman.nextSelected(j); sd2 != NULL; 
             sd2 = sman.nextSelected(j)) {
          collectHistogram(sd1, sd2, sd3);
        }            
      }
    } else {
      RadialDistrFunc::processOverlapping( sman);
    }    
  }


  void GofAngle2::preProcess() {

    for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
      std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
    }
  }

  void GofAngle2::initializeHistogram() {
    npairs_ = 0;
    for (unsigned int i = 0; i < histogram_.size(); ++i)
      std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
  }


  void GofAngle2::processHistogram() {

    //std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>)

  }

  void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {

    if (sd1 == sd2) {
      return;
    }

    Vector3d pos1 = sd1->getPos();
    Vector3d pos2 = sd2->getPos();
    Vector3d r12 = pos1 - pos2;
    if (usePeriodicBoundaryConditions_) 
      currentSnapshot_->wrapVector(r12);

    AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType();
    AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
    MultipoleAdapter ma1 = MultipoleAdapter(atype1);
    MultipoleAdapter ma2 = MultipoleAdapter(atype2);

    if (!sd1->isDirectional()) {
      sprintf(painCave.errMsg, 
              "GofAngle2: attempted to use a non-directional object: %s\n", 
              sd1->getType().c_str());
      painCave.isFatal = 1;
      simError();  
    }

    if (!sd2->isDirectional()) {
      sprintf(painCave.errMsg, 
              "GofAngle2: attempted to use a non-directional object: %s\n", 
              sd2->getType().c_str());
      painCave.isFatal = 1;
      simError();  
    }

    Vector3d dipole1, dipole2;
    if (ma1.isDipole())         
        dipole1 = sd1->getDipole();
    else
        dipole1 = sd1->getA().transpose() * V3Z;

    if (ma2.isDipole())         
        dipole2 = sd2->getDipole();
    else
        dipole2 = sd2->getA().transpose() * V3Z;
    
    r12.normalize();
    dipole1.normalize();    
    dipole2.normalize();    
    

    RealType cosAngle1 = dot(r12, dipole1);
    RealType cosAngle2 = dot(dipole1, dipole2);

    RealType halfBin = (nAngleBins_ - 1) * 0.5;
    int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
    int angleBin2 = int(halfBin * (cosAngle2 + 1.0));

    ++histogram_[angleBin1][angleBin2];    
    ++npairs_;
  }

  void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2, 
                                   StuntDouble* sd3) {

    if (sd1 == sd2) {
      return;
    }

    Vector3d p1 = sd1->getPos();
    Vector3d p3 = sd3->getPos();

    Vector3d c = 0.5 * (p1 + p3);
    Vector3d r13 = p3 - p1;

    Vector3d r12 = sd2->getPos() - c;
  
    if (usePeriodicBoundaryConditions_) {
      currentSnapshot_->wrapVector(r12);
      currentSnapshot_->wrapVector(r13);
    }
    r12.normalize();
    r13.normalize();

    if (!sd2->isDirectional()) {
      sprintf(painCave.errMsg, 
              "GofAngle2: attempted to use a non-directional object: %s\n", 
              sd2->getType().c_str());
      painCave.isFatal = 1;
      simError();  
    }

    AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
    MultipoleAdapter ma2 = MultipoleAdapter(atype2);

    Vector3d dipole2;
    if (ma2.isDipole())         
        dipole2 = sd2->getDipole();
    else
        dipole2 = sd2->getA().transpose() * V3Z;
    
    dipole2.normalize();    

    RealType cosAngle1 = dot(r12, r13);
    RealType cosAngle2 = dot(r13, dipole2);

    RealType halfBin = (nAngleBins_ - 1) * 0.5;
    int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
    int angleBin2 = int(halfBin * (cosAngle2 + 1.0));

    ++histogram_[angleBin1][angleBin2];    
    ++npairs_;

  }

  void GofAngle2::writeRdf() {
    std::ofstream rdfStream(outputFilename_.c_str());
    if (rdfStream.is_open()) {
      rdfStream << "#radial distribution function\n";
      rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
      rdfStream << "selection2: (" << selectionScript2_ << ")";
      if (doSele3_) {
        rdfStream << "\tselection3: (" << selectionScript3_ << ")\n";
      } else {
        rdfStream << "\n";
      }
      rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = "
                << deltaCosAngle_ << "\n";
      for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
        // RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
        
        for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
          // RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
          rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
        }
        rdfStream << "\n";
      }
        
    } else {

      sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", 
              outputFilename_.c_str());
      painCave.isFatal = 1;
      simError();  
    }

    rdfStream.close();
  }

}
Revision:	2023
Committed:	Thu Oct 2 14:35:14 2014 UTC (10 years, 6 months ago) by gezelter
File size:	10636 byte(s)
Log Message:	Added 3rd selection option for the 2d g(r) analyzers
#	User	Rev	Content
1	tim	310	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	310	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	310	* 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	gezelter	1390	*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	310	*/
42
43			#include <algorithm>
44			#include <fstream>
45	tim	311	#include "applications/staticProps/GofAngle2.hpp"
46	gezelter	1879	#include "primitives/Atom.hpp"
47			#include "types/MultipoleAdapter.hpp"
48	tim	310	#include "utils/simError.h"
49
50	gezelter	1390	namespace OpenMD {
51	tim	310
52	gezelter	2023	GofAngle2::GofAngle2(SimInfo* info, const std::string& filename,
53			const std::string& sele1,
54	gezelter	507	const std::string& sele2, int nangleBins)
55	gezelter	2023	: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins),
56			evaluator3_(info),
57			seleMan3_(info), doSele3_(false) {
58
59			setOutputName(getPrefix(filename) + ".gto");
60
61			deltaCosAngle_ = 2.0 / nAngleBins_;
62
63			histogram_.resize(nAngleBins_);
64			avgGofr_.resize(nAngleBins_);
65			for (int i = 0 ; i < nAngleBins_; ++i) {
66			histogram_[i].resize(nAngleBins_);
67			avgGofr_[i].resize(nAngleBins_);
68			}
69			}
70	tim	310
71	gezelter	2023	GofAngle2::GofAngle2(SimInfo* info, const std::string& filename,
72			const std::string& sele1,
73			const std::string& sele2,
74			const std::string& sele3, int nangleBins)
75			: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins),
76			evaluator3_(info), selectionScript3_(sele3),
77			seleMan3_(info), doSele3_(true) {
78
79			setOutputName(getPrefix(filename) + ".gto");
80	tim	354
81	gezelter	2023	deltaCosAngle_ = 2.0 / nAngleBins_;
82
83			histogram_.resize(nAngleBins_);
84			avgGofr_.resize(nAngleBins_);
85			for (int i = 0 ; i < nAngleBins_; ++i) {
86			histogram_[i].resize(nAngleBins_);
87			avgGofr_[i].resize(nAngleBins_);
88			}
89			evaluator3_.loadScriptString(sele3);
90			if (!evaluator3_.isDynamic()) {
91			seleMan3_.setSelectionSet(evaluator3_.evaluate());
92			}
93			}
94	tim	354
95	gezelter	2023	void GofAngle2::processNonOverlapping( SelectionManager& sman1,
96			SelectionManager& sman2) {
97			StuntDouble* sd1;
98			StuntDouble* sd2;
99			StuntDouble* sd3;
100			int i;
101			int j;
102			int k;
103
104			// This is the same as a non-overlapping pairwise loop structure:
105			// for (int i = 0; i < ni ; ++i ) {
106			// for (int j = 0; j < nj; ++j) {}
107			// }
108	tim	354
109	gezelter	2023	if (doSele3_) {
110			if (evaluator3_.isDynamic()) {
111			seleMan3_.setSelectionSet(evaluator3_.evaluate());
112			}
113			if (sman1.getSelectionCount() != seleMan3_.getSelectionCount() ) {
114			RadialDistrFunc::processNonOverlapping( sman1, sman2 );
115			}
116
117			for (sd1 = sman1.beginSelected(i), sd3 = seleMan3_.beginSelected(k);
118			sd1 != NULL && sd3 != NULL;
119			sd1 = sman1.nextSelected(i), sd3 = seleMan3_.nextSelected(k)) {
120			for (sd2 = sman2.beginSelected(j); sd2 != NULL;
121			sd2 = sman2.nextSelected(j)) {
122			collectHistogram(sd1, sd2, sd3);
123			}
124			}
125			} else {
126			RadialDistrFunc::processNonOverlapping( sman1, sman2 );
127	gezelter	507	}
128	gezelter	2023	}
129	tim	310
130	gezelter	2023	void GofAngle2::processOverlapping( SelectionManager& sman) {
131			StuntDouble* sd1;
132			StuntDouble* sd2;
133			StuntDouble* sd3;
134			int i;
135			int j;
136			int k;
137	tim	310
138	gezelter	2023	// This is the same as a pairwise loop structure:
139			// for (int i = 0; i < n-1 ; ++i ) {
140			// for (int j = i + 1; j < n; ++j) {}
141			// }
142
143			if (doSele3_) {
144			if (evaluator3_.isDynamic()) {
145			seleMan3_.setSelectionSet(evaluator3_.evaluate());
146			}
147			if (sman.getSelectionCount() != seleMan3_.getSelectionCount() ) {
148			RadialDistrFunc::processOverlapping( sman);
149			}
150			for (sd1 = sman.beginSelected(i), sd3 = seleMan3_.beginSelected(k);
151			sd1 != NULL && sd3 != NULL;
152			sd1 = sman.nextSelected(i), sd3 = seleMan3_.nextSelected(k)) {
153			for (j = i, sd2 = sman.nextSelected(j); sd2 != NULL;
154			sd2 = sman.nextSelected(j)) {
155			collectHistogram(sd1, sd2, sd3);
156			}
157			}
158			} else {
159			RadialDistrFunc::processOverlapping( sman);
160			}
161			}
162
163
164	gezelter	507	void GofAngle2::preProcess() {
165	tim	310
166	gezelter	1782	for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
167	gezelter	507	std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
168	tim	310	}
169	gezelter	507	}
170	tim	310
171	jmichalk	1785	void GofAngle2::initializeHistogram() {
172	tim	310	npairs_ = 0;
173	gezelter	1782	for (unsigned int i = 0; i < histogram_.size(); ++i)
174	gezelter	507	std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
175			}
176	tim	310
177
178	gezelter	507	void GofAngle2::processHistogram() {
179	tim	310
180			//std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>)
181
182	gezelter	507	}
183	tim	310
184	gezelter	507	void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
185	tim	310
186			if (sd1 == sd2) {
187	gezelter	507	return;
188	tim	310	}
189
190			Vector3d pos1 = sd1->getPos();
191			Vector3d pos2 = sd2->getPos();
192			Vector3d r12 = pos1 - pos2;
193	gezelter	1078	if (usePeriodicBoundaryConditions_)
194			currentSnapshot_->wrapVector(r12);
195	gezelter	1879
196			AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType();
197			AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
198			MultipoleAdapter ma1 = MultipoleAdapter(atype1);
199			MultipoleAdapter ma2 = MultipoleAdapter(atype2);
200
201	gezelter	2023	if (!sd1->isDirectional()) {
202			sprintf(painCave.errMsg,
203			"GofAngle2: attempted to use a non-directional object: %s\n",
204			sd1->getType().c_str());
205			painCave.isFatal = 1;
206			simError();
207			}
208
209			if (!sd2->isDirectional()) {
210			sprintf(painCave.errMsg,
211			"GofAngle2: attempted to use a non-directional object: %s\n",
212			sd2->getType().c_str());
213			painCave.isFatal = 1;
214			simError();
215			}
216
217	gezelter	1879	Vector3d dipole1, dipole2;
218			if (ma1.isDipole())
219			dipole1 = sd1->getDipole();
220			else
221			dipole1 = sd1->getA().transpose() * V3Z;
222
223			if (ma2.isDipole())
224			dipole2 = sd2->getDipole();
225			else
226			dipole2 = sd2->getA().transpose() * V3Z;
227	tim	310
228			r12.normalize();
229			dipole1.normalize();
230			dipole2.normalize();
231
232
233	tim	963	RealType cosAngle1 = dot(r12, dipole1);
234			RealType cosAngle2 = dot(dipole1, dipole2);
235	tim	310
236	tim	963	RealType halfBin = (nAngleBins_ - 1) * 0.5;
237	gezelter	1790	int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
238			int angleBin2 = int(halfBin * (cosAngle2 + 1.0));
239	tim	310
240	gezelter	1041	++histogram_[angleBin1][angleBin2];
241	tim	310	++npairs_;
242	gezelter	507	}
243	tim	310
244	gezelter	2023	void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2,
245			StuntDouble* sd3) {
246
247			if (sd1 == sd2) {
248			return;
249			}
250
251			Vector3d p1 = sd1->getPos();
252			Vector3d p3 = sd3->getPos();
253
254			Vector3d c = 0.5 * (p1 + p3);
255			Vector3d r13 = p3 - p1;
256
257			Vector3d r12 = sd2->getPos() - c;
258
259			if (usePeriodicBoundaryConditions_) {
260			currentSnapshot_->wrapVector(r12);
261			currentSnapshot_->wrapVector(r13);
262			}
263			r12.normalize();
264			r13.normalize();
265
266			if (!sd2->isDirectional()) {
267			sprintf(painCave.errMsg,
268			"GofAngle2: attempted to use a non-directional object: %s\n",
269			sd2->getType().c_str());
270			painCave.isFatal = 1;
271			simError();
272			}
273
274			AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
275			MultipoleAdapter ma2 = MultipoleAdapter(atype2);
276
277			Vector3d dipole2;
278			if (ma2.isDipole())
279			dipole2 = sd2->getDipole();
280			else
281			dipole2 = sd2->getA().transpose() * V3Z;
282
283			dipole2.normalize();
284
285			RealType cosAngle1 = dot(r12, r13);
286			RealType cosAngle2 = dot(r13, dipole2);
287
288			RealType halfBin = (nAngleBins_ - 1) * 0.5;
289			int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
290			int angleBin2 = int(halfBin * (cosAngle2 + 1.0));
291
292			++histogram_[angleBin1][angleBin2];
293			++npairs_;
294
295			}
296
297	gezelter	507	void GofAngle2::writeRdf() {
298	tim	310	std::ofstream rdfStream(outputFilename_.c_str());
299			if (rdfStream.is_open()) {
300	gezelter	507	rdfStream << "#radial distribution function\n";
301			rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
302	gezelter	2023	rdfStream << "selection2: (" << selectionScript2_ << ")";
303			if (doSele3_) {
304			rdfStream << "\tselection3: (" << selectionScript3_ << ")\n";
305			} else {
306			rdfStream << "\n";
307			}
308			rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = "
309			<< deltaCosAngle_ << "\n";
310	gezelter	1782	for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
311	gezelter	1796	// RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
312
313	gezelter	1782	for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
314	gezelter	1796	// RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
315	gezelter	507	rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
316			}
317			rdfStream << "\n";
318			}
319	tim	310
320			} else {
321
322	gezelter	2023	sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n",
323			outputFilename_.c_str());
324	gezelter	507	painCave.isFatal = 1;
325			simError();
326	tim	310	}
327
328			rdfStream.close();
329	gezelter	507	}
330	tim	310
331			}