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), 
    doSele3_(false), seleMan3_(info), evaluator3_(info) {
    
    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), 
    doSele3_(true), seleMan3_(info), evaluator3_(info), 
    selectionScript3_(sele3) {
    
    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:	2071
Committed:	Sat Mar 7 21:41:51 2015 UTC (10 years, 7 months ago) by gezelter
File size:	10628 byte(s)
Log Message:	Reducing the number of warnings when using g++ to compile.
#	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	gezelter	2071
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	2071	: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins),
56			doSele3_(false), seleMan3_(info), evaluator3_(info) {
57	gezelter	2023
58			setOutputName(getPrefix(filename) + ".gto");
59
60			deltaCosAngle_ = 2.0 / nAngleBins_;
61
62			histogram_.resize(nAngleBins_);
63			avgGofr_.resize(nAngleBins_);
64			for (int i = 0 ; i < nAngleBins_; ++i) {
65			histogram_[i].resize(nAngleBins_);
66			avgGofr_[i].resize(nAngleBins_);
67			}
68			}
69	gezelter	2071
70	gezelter	2023	GofAngle2::GofAngle2(SimInfo* info, const std::string& filename,
71			const std::string& sele1,
72			const std::string& sele2,
73			const std::string& sele3, int nangleBins)
74	gezelter	2071	: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins),
75			doSele3_(true), seleMan3_(info), evaluator3_(info),
76			selectionScript3_(sele3) {
77	gezelter	2023
78			setOutputName(getPrefix(filename) + ".gto");
79	gezelter	2071
80	gezelter	2023	deltaCosAngle_ = 2.0 / nAngleBins_;
81
82			histogram_.resize(nAngleBins_);
83			avgGofr_.resize(nAngleBins_);
84			for (int i = 0 ; i < nAngleBins_; ++i) {
85			histogram_[i].resize(nAngleBins_);
86			avgGofr_[i].resize(nAngleBins_);
87			}
88			evaluator3_.loadScriptString(sele3);
89			if (!evaluator3_.isDynamic()) {
90			seleMan3_.setSelectionSet(evaluator3_.evaluate());
91			}
92			}
93	tim	354
94	gezelter	2023	void GofAngle2::processNonOverlapping( SelectionManager& sman1,
95			SelectionManager& sman2) {
96			StuntDouble* sd1;
97			StuntDouble* sd2;
98			StuntDouble* sd3;
99			int i;
100			int j;
101			int k;
102
103			// This is the same as a non-overlapping pairwise loop structure:
104			// for (int i = 0; i < ni ; ++i ) {
105			// for (int j = 0; j < nj; ++j) {}
106			// }
107	tim	354
108	gezelter	2023	if (doSele3_) {
109			if (evaluator3_.isDynamic()) {
110			seleMan3_.setSelectionSet(evaluator3_.evaluate());
111			}
112			if (sman1.getSelectionCount() != seleMan3_.getSelectionCount() ) {
113			RadialDistrFunc::processNonOverlapping( sman1, sman2 );
114			}
115
116			for (sd1 = sman1.beginSelected(i), sd3 = seleMan3_.beginSelected(k);
117			sd1 != NULL && sd3 != NULL;
118			sd1 = sman1.nextSelected(i), sd3 = seleMan3_.nextSelected(k)) {
119			for (sd2 = sman2.beginSelected(j); sd2 != NULL;
120			sd2 = sman2.nextSelected(j)) {
121			collectHistogram(sd1, sd2, sd3);
122			}
123			}
124			} else {
125			RadialDistrFunc::processNonOverlapping( sman1, sman2 );
126	gezelter	507	}
127	gezelter	2023	}
128	tim	310
129	gezelter	2023	void GofAngle2::processOverlapping( SelectionManager& sman) {
130			StuntDouble* sd1;
131			StuntDouble* sd2;
132			StuntDouble* sd3;
133			int i;
134			int j;
135			int k;
136	tim	310
137	gezelter	2023	// This is the same as a pairwise loop structure:
138			// for (int i = 0; i < n-1 ; ++i ) {
139			// for (int j = i + 1; j < n; ++j) {}
140			// }
141
142			if (doSele3_) {
143			if (evaluator3_.isDynamic()) {
144			seleMan3_.setSelectionSet(evaluator3_.evaluate());
145			}
146			if (sman.getSelectionCount() != seleMan3_.getSelectionCount() ) {
147			RadialDistrFunc::processOverlapping( sman);
148			}
149			for (sd1 = sman.beginSelected(i), sd3 = seleMan3_.beginSelected(k);
150			sd1 != NULL && sd3 != NULL;
151			sd1 = sman.nextSelected(i), sd3 = seleMan3_.nextSelected(k)) {
152			for (j = i, sd2 = sman.nextSelected(j); sd2 != NULL;
153			sd2 = sman.nextSelected(j)) {
154			collectHistogram(sd1, sd2, sd3);
155			}
156			}
157			} else {
158			RadialDistrFunc::processOverlapping( sman);
159			}
160			}
161
162
163	gezelter	507	void GofAngle2::preProcess() {
164	tim	310
165	gezelter	1782	for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
166	gezelter	507	std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
167	tim	310	}
168	gezelter	507	}
169	tim	310
170	jmichalk	1785	void GofAngle2::initializeHistogram() {
171	tim	310	npairs_ = 0;
172	gezelter	1782	for (unsigned int i = 0; i < histogram_.size(); ++i)
173	gezelter	507	std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
174			}
175	tim	310
176
177	gezelter	507	void GofAngle2::processHistogram() {
178	tim	310
179			//std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>)
180
181	gezelter	507	}
182	tim	310
183	gezelter	507	void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
184	tim	310
185			if (sd1 == sd2) {
186	gezelter	507	return;
187	tim	310	}
188
189			Vector3d pos1 = sd1->getPos();
190			Vector3d pos2 = sd2->getPos();
191			Vector3d r12 = pos1 - pos2;
192	gezelter	1078	if (usePeriodicBoundaryConditions_)
193			currentSnapshot_->wrapVector(r12);
194	gezelter	1879
195			AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType();
196			AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
197			MultipoleAdapter ma1 = MultipoleAdapter(atype1);
198			MultipoleAdapter ma2 = MultipoleAdapter(atype2);
199
200	gezelter	2023	if (!sd1->isDirectional()) {
201			sprintf(painCave.errMsg,
202			"GofAngle2: attempted to use a non-directional object: %s\n",
203			sd1->getType().c_str());
204			painCave.isFatal = 1;
205			simError();
206			}
207
208			if (!sd2->isDirectional()) {
209			sprintf(painCave.errMsg,
210			"GofAngle2: attempted to use a non-directional object: %s\n",
211			sd2->getType().c_str());
212			painCave.isFatal = 1;
213			simError();
214			}
215
216	gezelter	1879	Vector3d dipole1, dipole2;
217			if (ma1.isDipole())
218			dipole1 = sd1->getDipole();
219			else
220			dipole1 = sd1->getA().transpose() * V3Z;
221
222			if (ma2.isDipole())
223			dipole2 = sd2->getDipole();
224			else
225			dipole2 = sd2->getA().transpose() * V3Z;
226	tim	310
227			r12.normalize();
228			dipole1.normalize();
229			dipole2.normalize();
230
231
232	tim	963	RealType cosAngle1 = dot(r12, dipole1);
233			RealType cosAngle2 = dot(dipole1, dipole2);
234	tim	310
235	tim	963	RealType halfBin = (nAngleBins_ - 1) * 0.5;
236	gezelter	1790	int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
237			int angleBin2 = int(halfBin * (cosAngle2 + 1.0));
238	tim	310
239	gezelter	1041	++histogram_[angleBin1][angleBin2];
240	tim	310	++npairs_;
241	gezelter	507	}
242	tim	310
243	gezelter	2023	void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2,
244			StuntDouble* sd3) {
245
246			if (sd1 == sd2) {
247			return;
248			}
249
250			Vector3d p1 = sd1->getPos();
251			Vector3d p3 = sd3->getPos();
252
253			Vector3d c = 0.5 * (p1 + p3);
254			Vector3d r13 = p3 - p1;
255
256			Vector3d r12 = sd2->getPos() - c;
257
258			if (usePeriodicBoundaryConditions_) {
259			currentSnapshot_->wrapVector(r12);
260			currentSnapshot_->wrapVector(r13);
261			}
262			r12.normalize();
263			r13.normalize();
264
265			if (!sd2->isDirectional()) {
266			sprintf(painCave.errMsg,
267			"GofAngle2: attempted to use a non-directional object: %s\n",
268			sd2->getType().c_str());
269			painCave.isFatal = 1;
270			simError();
271			}
272
273			AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType();
274			MultipoleAdapter ma2 = MultipoleAdapter(atype2);
275
276			Vector3d dipole2;
277			if (ma2.isDipole())
278			dipole2 = sd2->getDipole();
279			else
280			dipole2 = sd2->getA().transpose() * V3Z;
281
282			dipole2.normalize();
283
284			RealType cosAngle1 = dot(r12, r13);
285			RealType cosAngle2 = dot(r13, dipole2);
286
287			RealType halfBin = (nAngleBins_ - 1) * 0.5;
288			int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
289			int angleBin2 = int(halfBin * (cosAngle2 + 1.0));
290
291			++histogram_[angleBin1][angleBin2];
292			++npairs_;
293
294			}
295
296	gezelter	507	void GofAngle2::writeRdf() {
297	tim	310	std::ofstream rdfStream(outputFilename_.c_str());
298			if (rdfStream.is_open()) {
299	gezelter	507	rdfStream << "#radial distribution function\n";
300			rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
301	gezelter	2023	rdfStream << "selection2: (" << selectionScript2_ << ")";
302			if (doSele3_) {
303			rdfStream << "\tselection3: (" << selectionScript3_ << ")\n";
304			} else {
305			rdfStream << "\n";
306			}
307			rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = "
308			<< deltaCosAngle_ << "\n";
309	gezelter	1782	for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
310	gezelter	1796	// RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
311
312	gezelter	1782	for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
313	gezelter	1796	// RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
314	gezelter	507	rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
315			}
316			rdfStream << "\n";
317			}
318	tim	310
319			} else {
320
321	gezelter	2023	sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n",
322			outputFilename_.c_str());
323	gezelter	507	painCave.isFatal = 1;
324			simError();
325	tim	310	}
326
327			rdfStream.close();
328	gezelter	507	}
329	tim	310
330			}