applications/staticProps/TetrahedralityParam.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] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *  Created by J. Daniel Gezelter on 09/26/06.
 *  @author  J. Daniel Gezelter
 *  @version $Id: BondOrderParameter.cpp 1442 2010-05-10 17:28:26Z gezelter $
 *
 */
 
#include "applications/staticProps/TetrahedralityParam.hpp"
#include "utils/simError.h"
#include "io/DumpReader.hpp"
#include "primitives/Molecule.hpp"
#include "utils/NumericConstant.hpp"
#include <vector>

namespace OpenMD {

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

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

    // Set up cutoff radius:

    rCut_ = rCut;
    nBins_ = nbins;

    Q_histogram_.resize(nBins_);

    // Q can take values from 0 to 1

    MinQ_ = 0.0;
    MaxQ_ = 1.1;
    deltaQ_ = (MaxQ_ - MinQ_) / nbins;

  }

  TetrahedralityParam::~TetrahedralityParam() {
    Q_histogram_.clear(); 
  }
  
  void TetrahedralityParam::initializeHistogram() {
    std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0);
  }
  
  void TetrahedralityParam::process() {
    Molecule* mol;
    StuntDouble* sd;
    StuntDouble* sd2;
    StuntDouble* sdi;
    StuntDouble* sdj;
    RigidBody* rb;
    int myIndex;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;
    Molecule::IntegrableObjectIterator ioi;
    Vector3d vec;
    Vector3d ri, rj, rk, rik, rkj, dposition, tposition;
    RealType r;
    RealType cospsi;
    RealType Qk;
    std::vector<std::pair<RealType,StuntDouble*> > myNeighbors;
    int isd;

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

    Distorted_.clear();
    Tetrahedral_.clear();

    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(isd); sd != NULL; 
           sd = seleMan_.nextSelected(isd)) {
        
        myIndex = sd->getGlobalIndex();
        Qk = 1.0;

        myNeighbors.clear();
                
        // inner loop is over all StuntDoubles in the system:
        
        for (mol = info_->beginMolecule(mi); mol != NULL; 
             mol = info_->nextMolecule(mi)) {

          for (sd2 = mol->beginIntegrableObject(ioi); sd2 != NULL; 
               sd2 = mol->nextIntegrableObject(ioi)) {
            
            if (sd2->getGlobalIndex() != myIndex) {
              
              vec = sd->getPos() - sd2->getPos();       
              
              if (usePeriodicBoundaryConditions_) 
                currentSnapshot_->wrapVector(vec);
              
              r = vec.length();             

              // Check to see if neighbor is in bond cutoff 
              
              if (r < rCut_) { 
                
                myNeighbors.push_back(std::make_pair(r,sd2));
              }
            }
          }
        }

        // Sort the vector using predicate and std::sort
        std::sort(myNeighbors.begin(), myNeighbors.end());

        //std::cerr << myNeighbors.size() <<  " neighbors within " << rCut_  << " A" << " \n";
        
        // Use only the 4 closest neighbors to do the rest of the work:
        
        int nbors =  myNeighbors.size()> 4 ? 4 : myNeighbors.size();
        int nang = int (0.5 * (nbors * (nbors - 1)));

        rk = sd->getPos();
        //std::cerr<<nbors<<endl;
        for (int i = 0; i < nbors-1; i++) {       

          sdi = myNeighbors[i].second;
          ri = sdi->getPos();
          rik = rk - ri;
          if (usePeriodicBoundaryConditions_) 
            currentSnapshot_->wrapVector(rik);
          
          rik.normalize();

          for (int j = i+1; j < nbors; j++) {       

            sdj = myNeighbors[j].second;
            rj = sdj->getPos();
            rkj = rk - rj;
            if (usePeriodicBoundaryConditions_) 
              currentSnapshot_->wrapVector(rkj);
            rkj.normalize();
            
            cospsi = dot(rik,rkj);

            //std::cerr << "cos(psi) = " << cospsi << " \n";

            // Calculates scaled Qk for each molecule using calculated angles from 4 or fewer nearest neighbors.
            Qk = Qk - (pow(cospsi + 1.0 / 3.0, 2) * 2.25 / nang);
            //std::cerr<<Qk<<"\t"<<nang<<endl;
          }
        }
        //std::cerr<<nang<<endl;
        if (nang > 0) {
          collectHistogram(Qk);

        // Saves positions of StuntDoubles & neighbors with distorted coordination (low Qk value)
        if ((Qk < 0.55) && (Qk > 0.45)) {
          //std::cerr<<Distorted_.size()<<endl;
          Distorted_.push_back(sd);
          //std::cerr<<Distorted_.size()<<endl;
          dposition = sd->getPos();
          //std::cerr << "distorted position \t" << dposition << "\n";
        }

        // Saves positions of StuntDoubles & neighbors with tetrahedral coordination (high Qk value)
        if (Qk > 0.05) { 

          Tetrahedral_.push_back(sd);

          tposition = sd->getPos();
          //std::cerr << "tetrahedral position \t" << tposition << "\n";
        }

        //std::cerr<<Tetrahedral_.size()<<endl;


        }

      }
    }
    
    writeOrderParameter();
    std::cerr << "number of distorted StuntDoubles = " << Distorted_.size() << "\n";
    std::cerr << "number of tetrahedral StuntDoubles = " << Tetrahedral_.size() << "\n";
  }
        
  void TetrahedralityParam::collectHistogram(RealType Qk) {

    if (Qk > MinQ_ && Qk < MaxQ_) {
     
      int whichBin = int((Qk - MinQ_) / deltaQ_);
      Q_histogram_[whichBin] += 1;
    }
  }    


  void TetrahedralityParam::writeOrderParameter() {
    
    int nSelected = 0;

    for (int i = 0; i < nBins_; ++i) {
      nSelected = nSelected + Q_histogram_[i]*deltaQ_;
    }
    
    std::ofstream osq((getOutputFileName() + "Q").c_str());

    if (osq.is_open()) {
      
      osq << "# Tetrahedrality Parameters\n";
      osq << "# selection: (" << selectionScript_ << ")\n";
      osq << "# \n";
      // Normalize by number of frames and write it out:
      for (int i = 0; i < nBins_; ++i) {
        RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;               
        osq << Qval;
        osq << "\t" << (RealType) (Q_histogram_[i]/deltaQ_)/nSelected;        
        osq << "\n";
      }

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

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

    if (nFrames == 1) {

    std::vector<StuntDouble*>::iterator iter;
    std::ofstream osd((getOutputFileName() + "dxyz").c_str());

    if (osd.is_open()) {

      osd << Distorted_.size() << "\n";

      osd << "1000000.00000000;    34.52893134     0.00000000     0.00000000;     0.00000000    34.52893134     0.00000000;     0.00000000     0.00000000    34.52893134" << "\n";
      
      for (iter = Distorted_.begin(); iter != Distorted_.end(); ++iter) {
        Vector3d position;
        position = (*iter)->getPos();
        osd << "O  " << "\t";
          for (unsigned int z = 0; z < position.size(); z++) {
            osd << position[z] << "  " << "\t";
          }
          osd << "\n";
      }
      osd.close();
    }


    std::ofstream ost((getOutputFileName() + "txyz").c_str());
    
    if (ost.is_open()) {

      ost << Tetrahedral_.size() << "\n";

      ost << "1000000.00000000;    34.52893134     0.00000000     0.00000000;     0.00000000    34.52893134     0.00000000;     0.00000000     0.00000000    34.52893134" << "\n";
      
      for (iter = Tetrahedral_.begin(); iter != Tetrahedral_.end(); ++iter) {

        Vector3d position;

        position = (*iter)->getPos();

        ost << "O  " << "\t";

          for (unsigned int z = 0; z < position.size(); z++) {

            ost << position[z] << "  " << "\t";
          }

          ost << "\n";

      }

      ost.close();
    }
    
  }
}
}
      

Revision:	1786
Committed:	Fri Aug 24 17:14:11 2012 UTC (12 years, 8 months ago) by plouden
File size:	10543 byte(s)
Log Message:	Commenting out some cerrs in tetrahedrality, PL
#	User	Rev	Content
1	kstocke1	1524	/*
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	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41	kstocke1	1524	* Created by J. Daniel Gezelter on 09/26/06.
42			* @author J. Daniel Gezelter
43			* @version $Id: BondOrderParameter.cpp 1442 2010-05-10 17:28:26Z gezelter $
44			*
45			*/
46
47			#include "applications/staticProps/TetrahedralityParam.hpp"
48			#include "utils/simError.h"
49			#include "io/DumpReader.hpp"
50			#include "primitives/Molecule.hpp"
51			#include "utils/NumericConstant.hpp"
52			#include <vector>
53
54			namespace OpenMD {
55
56			TetrahedralityParam::TetrahedralityParam(SimInfo* info,
57			const std::string& filename,
58			const std::string& sele,
59			double rCut, int nbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
60
61			setOutputName(getPrefix(filename) + ".q");
62
63			evaluator_.loadScriptString(sele);
64			if (!evaluator_.isDynamic()) {
65			seleMan_.setSelectionSet(evaluator_.evaluate());
66			}
67
68			// Set up cutoff radius:
69
70			rCut_ = rCut;
71			nBins_ = nbins;
72
73			Q_histogram_.resize(nBins_);
74
75			// Q can take values from 0 to 1
76
77			MinQ_ = 0.0;
78			MaxQ_ = 1.1;
79			deltaQ_ = (MaxQ_ - MinQ_) / nbins;
80
81			}
82
83			TetrahedralityParam::~TetrahedralityParam() {
84			Q_histogram_.clear();
85			}
86
87	jmichalk	1785	void TetrahedralityParam::initializeHistogram() {
88	kstocke1	1524	std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0);
89			}
90
91			void TetrahedralityParam::process() {
92			Molecule* mol;
93			StuntDouble* sd;
94			StuntDouble* sd2;
95			StuntDouble* sdi;
96			StuntDouble* sdj;
97			RigidBody* rb;
98			int myIndex;
99			SimInfo::MoleculeIterator mi;
100			Molecule::RigidBodyIterator rbIter;
101			Molecule::IntegrableObjectIterator ioi;
102			Vector3d vec;
103			Vector3d ri, rj, rk, rik, rkj, dposition, tposition;
104			RealType r;
105			RealType cospsi;
106			RealType Qk;
107			std::vector<std::pair<RealType,StuntDouble*> > myNeighbors;
108			int isd;
109
110			DumpReader reader(info_, dumpFilename_);
111			int nFrames = reader.getNFrames();
112			frameCounter_ = 0;
113
114			Distorted_.clear();
115			Tetrahedral_.clear();
116
117			for (int istep = 0; istep < nFrames; istep += step_) {
118			reader.readFrame(istep);
119			frameCounter_++;
120			currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
121
122			if (evaluator_.isDynamic()) {
123			seleMan_.setSelectionSet(evaluator_.evaluate());
124			}
125
126			// update the positions of atoms which belong to the rigidbodies
127
128			for (mol = info_->beginMolecule(mi); mol != NULL;
129			mol = info_->nextMolecule(mi)) {
130			for (rb = mol->beginRigidBody(rbIter); rb != NULL;
131			rb = mol->nextRigidBody(rbIter)) {
132			rb->updateAtoms();
133			}
134			}
135
136
137			// outer loop is over the selected StuntDoubles:
138
139			for (sd = seleMan_.beginSelected(isd); sd != NULL;
140			sd = seleMan_.nextSelected(isd)) {
141
142			myIndex = sd->getGlobalIndex();
143			Qk = 1.0;
144
145			myNeighbors.clear();
146
147			// inner loop is over all StuntDoubles in the system:
148
149			for (mol = info_->beginMolecule(mi); mol != NULL;
150			mol = info_->nextMolecule(mi)) {
151
152			for (sd2 = mol->beginIntegrableObject(ioi); sd2 != NULL;
153			sd2 = mol->nextIntegrableObject(ioi)) {
154
155			if (sd2->getGlobalIndex() != myIndex) {
156
157			vec = sd->getPos() - sd2->getPos();
158
159			if (usePeriodicBoundaryConditions_)
160			currentSnapshot_->wrapVector(vec);
161
162			r = vec.length();
163
164			// Check to see if neighbor is in bond cutoff
165
166			if (r < rCut_) {
167
168			myNeighbors.push_back(std::make_pair(r,sd2));
169			}
170			}
171			}
172			}
173
174			// Sort the vector using predicate and std::sort
175			std::sort(myNeighbors.begin(), myNeighbors.end());
176
177	plouden	1786	//std::cerr << myNeighbors.size() << " neighbors within " << rCut_ << " A" << " \n";
178	kstocke1	1524
179			// Use only the 4 closest neighbors to do the rest of the work:
180
181	gezelter	1782	int nbors = myNeighbors.size()> 4 ? 4 : myNeighbors.size();
182	kstocke1	1524	int nang = int (0.5 * (nbors * (nbors - 1)));
183
184			rk = sd->getPos();
185	plouden	1786	//std::cerr<<nbors<<endl;
186	kstocke1	1524	for (int i = 0; i < nbors-1; i++) {
187
188			sdi = myNeighbors[i].second;
189			ri = sdi->getPos();
190			rik = rk - ri;
191			if (usePeriodicBoundaryConditions_)
192			currentSnapshot_->wrapVector(rik);
193
194			rik.normalize();
195
196			for (int j = i+1; j < nbors; j++) {
197
198			sdj = myNeighbors[j].second;
199			rj = sdj->getPos();
200			rkj = rk - rj;
201			if (usePeriodicBoundaryConditions_)
202			currentSnapshot_->wrapVector(rkj);
203			rkj.normalize();
204
205			cospsi = dot(rik,rkj);
206
207			//std::cerr << "cos(psi) = " << cospsi << " \n";
208
209			// Calculates scaled Qk for each molecule using calculated angles from 4 or fewer nearest neighbors.
210			Qk = Qk - (pow(cospsi + 1.0 / 3.0, 2) * 2.25 / nang);
211	gezelter	1782	//std::cerr<<Qk<<"\t"<<nang<<endl;
212	kstocke1	1524	}
213			}
214	gezelter	1782	//std::cerr<<nang<<endl;
215	kstocke1	1524	if (nang > 0) {
216			collectHistogram(Qk);
217
218			// Saves positions of StuntDoubles & neighbors with distorted coordination (low Qk value)
219			if ((Qk < 0.55) && (Qk > 0.45)) {
220	gezelter	1782	//std::cerr<<Distorted_.size()<<endl;
221	kstocke1	1524	Distorted_.push_back(sd);
222	gezelter	1782	//std::cerr<<Distorted_.size()<<endl;
223	kstocke1	1524	dposition = sd->getPos();
224			//std::cerr << "distorted position \t" << dposition << "\n";
225			}
226
227			// Saves positions of StuntDoubles & neighbors with tetrahedral coordination (high Qk value)
228	gezelter	1782	if (Qk > 0.05) {
229	kstocke1	1524
230			Tetrahedral_.push_back(sd);
231
232			tposition = sd->getPos();
233			//std::cerr << "tetrahedral position \t" << tposition << "\n";
234			}
235
236	gezelter	1782	//std::cerr<<Tetrahedral_.size()<<endl;
237
238
239	kstocke1	1524	}
240
241			}
242			}
243
244			writeOrderParameter();
245			std::cerr << "number of distorted StuntDoubles = " << Distorted_.size() << "\n";
246			std::cerr << "number of tetrahedral StuntDoubles = " << Tetrahedral_.size() << "\n";
247			}
248
249			void TetrahedralityParam::collectHistogram(RealType Qk) {
250
251			if (Qk > MinQ_ && Qk < MaxQ_) {
252
253			int whichBin = int((Qk - MinQ_) / deltaQ_);
254			Q_histogram_[whichBin] += 1;
255			}
256			}
257
258
259			void TetrahedralityParam::writeOrderParameter() {
260
261			int nSelected = 0;
262
263			for (int i = 0; i < nBins_; ++i) {
264			nSelected = nSelected + Q_histogram_[i]*deltaQ_;
265			}
266	gezelter	1782
267	kstocke1	1524	std::ofstream osq((getOutputFileName() + "Q").c_str());
268
269			if (osq.is_open()) {
270
271			osq << "# Tetrahedrality Parameters\n";
272			osq << "# selection: (" << selectionScript_ << ")\n";
273			osq << "# \n";
274			// Normalize by number of frames and write it out:
275			for (int i = 0; i < nBins_; ++i) {
276			RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;
277			osq << Qval;
278			osq << "\t" << (RealType) (Q_histogram_[i]/deltaQ_)/nSelected;
279			osq << "\n";
280			}
281
282			osq.close();
283
284			}else {
285			sprintf(painCave.errMsg, "TetrahedralityParam: unable to open %s\n",
286			(getOutputFileName() + "q").c_str());
287			painCave.isFatal = 1;
288			simError();
289			}
290
291			DumpReader reader(info_, dumpFilename_);
292			int nFrames = reader.getNFrames();
293
294			if (nFrames == 1) {
295
296			std::vector<StuntDouble*>::iterator iter;
297			std::ofstream osd((getOutputFileName() + "dxyz").c_str());
298
299			if (osd.is_open()) {
300
301			osd << Distorted_.size() << "\n";
302
303			osd << "1000000.00000000; 34.52893134 0.00000000 0.00000000; 0.00000000 34.52893134 0.00000000; 0.00000000 0.00000000 34.52893134" << "\n";
304
305			for (iter = Distorted_.begin(); iter != Distorted_.end(); ++iter) {
306			Vector3d position;
307			position = (*iter)->getPos();
308			osd << "O " << "\t";
309	gezelter	1782	for (unsigned int z = 0; z < position.size(); z++) {
310	kstocke1	1524	osd << position[z] << " " << "\t";
311			}
312			osd << "\n";
313			}
314			osd.close();
315			}
316
317
318			std::ofstream ost((getOutputFileName() + "txyz").c_str());
319
320			if (ost.is_open()) {
321
322			ost << Tetrahedral_.size() << "\n";
323
324			ost << "1000000.00000000; 34.52893134 0.00000000 0.00000000; 0.00000000 34.52893134 0.00000000; 0.00000000 0.00000000 34.52893134" << "\n";
325
326			for (iter = Tetrahedral_.begin(); iter != Tetrahedral_.end(); ++iter) {
327
328			Vector3d position;
329
330			position = (*iter)->getPos();
331
332			ost << "O " << "\t";
333
334	gezelter	1782	for (unsigned int z = 0; z < position.size(); z++) {
335	kstocke1	1524
336			ost << position[z] << " " << "\t";
337			}
338
339			ost << "\n";
340
341			}
342
343			ost.close();
344			}
345
346			}
347			}
348			}
349
350
351