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, 234107 (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), 
    seleMan_(info), evaluator_(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 + int(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 << "\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 << "\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:	2071
Committed:	Sat Mar 7 21:41:51 2015 UTC (10 years, 2 months ago) by gezelter
File size:	10290 byte(s)
Log Message:	Reducing the number of warnings when using g++ to compile.
#	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	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			* [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	gezelter	2071	double rCut, int nbins) :
60			StaticAnalyser(info, filename), selectionScript_(sele),
61			seleMan_(info), evaluator_(info) {
62	kstocke1	1524
63			setOutputName(getPrefix(filename) + ".q");
64	gezelter	2071
65	kstocke1	1524	evaluator_.loadScriptString(sele);
66			if (!evaluator_.isDynamic()) {
67			seleMan_.setSelectionSet(evaluator_.evaluate());
68			}
69
70			// Set up cutoff radius:
71
72			rCut_ = rCut;
73			nBins_ = nbins;
74
75			Q_histogram_.resize(nBins_);
76
77			// Q can take values from 0 to 1
78
79			MinQ_ = 0.0;
80			MaxQ_ = 1.1;
81			deltaQ_ = (MaxQ_ - MinQ_) / nbins;
82
83			}
84
85			TetrahedralityParam::~TetrahedralityParam() {
86			Q_histogram_.clear();
87			}
88
89	jmichalk	1785	void TetrahedralityParam::initializeHistogram() {
90	kstocke1	1524	std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0);
91			}
92
93			void TetrahedralityParam::process() {
94			Molecule* mol;
95			StuntDouble* sd;
96			StuntDouble* sd2;
97			StuntDouble* sdi;
98			StuntDouble* sdj;
99			RigidBody* rb;
100			int myIndex;
101			SimInfo::MoleculeIterator mi;
102			Molecule::RigidBodyIterator rbIter;
103			Molecule::IntegrableObjectIterator ioi;
104			Vector3d vec;
105			Vector3d ri, rj, rk, rik, rkj, dposition, tposition;
106			RealType r;
107			RealType cospsi;
108			RealType Qk;
109			std::vector<std::pair<RealType,StuntDouble*> > myNeighbors;
110			int isd;
111
112			DumpReader reader(info_, dumpFilename_);
113			int nFrames = reader.getNFrames();
114			frameCounter_ = 0;
115
116			Distorted_.clear();
117			Tetrahedral_.clear();
118
119			for (int istep = 0; istep < nFrames; istep += step_) {
120			reader.readFrame(istep);
121			frameCounter_++;
122			currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
123
124			if (evaluator_.isDynamic()) {
125			seleMan_.setSelectionSet(evaluator_.evaluate());
126			}
127
128			// update the positions of atoms which belong to the rigidbodies
129
130			for (mol = info_->beginMolecule(mi); mol != NULL;
131			mol = info_->nextMolecule(mi)) {
132			for (rb = mol->beginRigidBody(rbIter); rb != NULL;
133			rb = mol->nextRigidBody(rbIter)) {
134			rb->updateAtoms();
135			}
136			}
137
138
139	gezelter	2071	// outer loop is over the selected StuntDoubles:
140	kstocke1	1524
141			for (sd = seleMan_.beginSelected(isd); sd != NULL;
142			sd = seleMan_.nextSelected(isd)) {
143
144			myIndex = sd->getGlobalIndex();
145			Qk = 1.0;
146
147			myNeighbors.clear();
148
149			// inner loop is over all StuntDoubles in the system:
150
151			for (mol = info_->beginMolecule(mi); mol != NULL;
152			mol = info_->nextMolecule(mi)) {
153
154			for (sd2 = mol->beginIntegrableObject(ioi); sd2 != NULL;
155			sd2 = mol->nextIntegrableObject(ioi)) {
156
157			if (sd2->getGlobalIndex() != myIndex) {
158
159			vec = sd->getPos() - sd2->getPos();
160
161			if (usePeriodicBoundaryConditions_)
162			currentSnapshot_->wrapVector(vec);
163
164			r = vec.length();
165
166			// Check to see if neighbor is in bond cutoff
167
168			if (r < rCut_) {
169
170			myNeighbors.push_back(std::make_pair(r,sd2));
171			}
172			}
173			}
174			}
175
176			// Sort the vector using predicate and std::sort
177			std::sort(myNeighbors.begin(), myNeighbors.end());
178
179	gezelter	2071	//std::cerr << myNeighbors.size() << " neighbors within "
180			// << rCut_ << " A" << " \n";
181	kstocke1	1524
182			// Use only the 4 closest neighbors to do the rest of the work:
183
184	gezelter	1782	int nbors = myNeighbors.size()> 4 ? 4 : myNeighbors.size();
185	kstocke1	1524	int nang = int (0.5 * (nbors * (nbors - 1)));
186
187			rk = sd->getPos();
188	plouden	1786	//std::cerr<<nbors<<endl;
189	kstocke1	1524	for (int i = 0; i < nbors-1; i++) {
190
191			sdi = myNeighbors[i].second;
192			ri = sdi->getPos();
193			rik = rk - ri;
194			if (usePeriodicBoundaryConditions_)
195			currentSnapshot_->wrapVector(rik);
196
197			rik.normalize();
198
199			for (int j = i+1; j < nbors; j++) {
200
201			sdj = myNeighbors[j].second;
202			rj = sdj->getPos();
203			rkj = rk - rj;
204			if (usePeriodicBoundaryConditions_)
205			currentSnapshot_->wrapVector(rkj);
206			rkj.normalize();
207
208			cospsi = dot(rik,rkj);
209
210			//std::cerr << "cos(psi) = " << cospsi << " \n";
211
212	gezelter	2071	// Calculates scaled Qk for each molecule using calculated
213			// angles from 4 or fewer nearest neighbors.
214	kstocke1	1524	Qk = Qk - (pow(cospsi + 1.0 / 3.0, 2) * 2.25 / nang);
215	gezelter	1782	//std::cerr<<Qk<<"\t"<<nang<<endl;
216	kstocke1	1524	}
217			}
218	gezelter	1782	//std::cerr<<nang<<endl;
219	kstocke1	1524	if (nang > 0) {
220			collectHistogram(Qk);
221
222	gezelter	2071	// Saves positions of StuntDoubles & neighbors with distorted
223			// coordination (low Qk value)
224			if ((Qk < 0.55) && (Qk > 0.45)) {
225			//std::cerr<<Distorted_.size()<<endl;
226			Distorted_.push_back(sd);
227			//std::cerr<<Distorted_.size()<<endl;
228			dposition = sd->getPos();
229			//std::cerr << "distorted position \t" << dposition << "\n";
230			}
231	kstocke1	1524
232	gezelter	2071	// Saves positions of StuntDoubles & neighbors with
233			// tetrahedral coordination (high Qk value)
234			if (Qk > 0.05) {
235	kstocke1	1524
236	gezelter	2071	Tetrahedral_.push_back(sd);
237	kstocke1	1524
238	gezelter	2071	tposition = sd->getPos();
239			//std::cerr << "tetrahedral position \t" << tposition << "\n";
240			}
241	kstocke1	1524
242	gezelter	2071	//std::cerr<<Tetrahedral_.size()<<endl;
243
244	kstocke1	1524	}
245
246			}
247			}
248
249			writeOrderParameter();
250	gezelter	2071	std::cerr << "number of distorted StuntDoubles = "
251			<< Distorted_.size() << "\n";
252			std::cerr << "number of tetrahedral StuntDoubles = "
253			<< Tetrahedral_.size() << "\n";
254	kstocke1	1524	}
255
256			void TetrahedralityParam::collectHistogram(RealType Qk) {
257
258			if (Qk > MinQ_ && Qk < MaxQ_) {
259
260			int whichBin = int((Qk - MinQ_) / deltaQ_);
261			Q_histogram_[whichBin] += 1;
262			}
263			}
264
265
266			void TetrahedralityParam::writeOrderParameter() {
267
268			int nSelected = 0;
269
270			for (int i = 0; i < nBins_; ++i) {
271	gezelter	1790	nSelected = nSelected + int(Q_histogram_[i]*deltaQ_);
272	kstocke1	1524	}
273	gezelter	1782
274	kstocke1	1524	std::ofstream osq((getOutputFileName() + "Q").c_str());
275
276			if (osq.is_open()) {
277
278			osq << "# Tetrahedrality Parameters\n";
279			osq << "# selection: (" << selectionScript_ << ")\n";
280			osq << "# \n";
281			// Normalize by number of frames and write it out:
282			for (int i = 0; i < nBins_; ++i) {
283			RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;
284			osq << Qval;
285			osq << "\t" << (RealType) (Q_histogram_[i]/deltaQ_)/nSelected;
286			osq << "\n";
287			}
288
289			osq.close();
290
291			}else {
292			sprintf(painCave.errMsg, "TetrahedralityParam: unable to open %s\n",
293			(getOutputFileName() + "q").c_str());
294			painCave.isFatal = 1;
295			simError();
296			}
297
298			DumpReader reader(info_, dumpFilename_);
299			int nFrames = reader.getNFrames();
300
301			if (nFrames == 1) {
302
303	gezelter	2071	std::vector<StuntDouble*>::iterator iter;
304			std::ofstream osd((getOutputFileName() + "dxyz").c_str());
305	kstocke1	1524
306	gezelter	2071	if (osd.is_open()) {
307	kstocke1	1524
308	gezelter	2071	osd << Distorted_.size() << "\n";
309			osd << "\n";
310	kstocke1	1524
311	gezelter	2071	for (iter = Distorted_.begin(); iter != Distorted_.end(); ++iter) {
312			Vector3d position;
313			position = (*iter)->getPos();
314			osd << "O " << "\t";
315	gezelter	1782	for (unsigned int z = 0; z < position.size(); z++) {
316	kstocke1	1524	osd << position[z] << " " << "\t";
317			}
318			osd << "\n";
319	gezelter	2071	}
320			osd.close();
321	kstocke1	1524	}
322
323
324	gezelter	2071	std::ofstream ost((getOutputFileName() + "txyz").c_str());
325	kstocke1	1524
326	gezelter	2071	if (ost.is_open()) {
327	kstocke1	1524
328	gezelter	2071	ost << Tetrahedral_.size() << "\n";
329			ost << "\n";
330	kstocke1	1524
331	gezelter	2071	for (iter = Tetrahedral_.begin(); iter != Tetrahedral_.end(); ++iter) {
332			Vector3d position;
333			position = (*iter)->getPos();
334	kstocke1	1524
335	gezelter	2071	ost << "O " << "\t";
336	kstocke1	1524
337	gezelter	1782	for (unsigned int z = 0; z < position.size(); z++) {
338	kstocke1	1524	ost << position[z] << " " << "\t";
339			}
340			ost << "\n";
341	gezelter	2071	}
342			ost.close();
343	kstocke1	1524	}
344			}
345			}
346			}
347
348
349	gezelter	2071