applications/staticProps/TetrahedralityParamXYZ.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).
 * [6]  Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 */
 
#include "applications/staticProps/TetrahedralityParamXYZ.hpp"
#include "utils/simError.h"
#include "io/DumpReader.hpp"
#include "primitives/Molecule.hpp"
#include "utils/NumericConstant.hpp"
#include <vector>
#include <algorithm>
#include <fstream>

using namespace std;
namespace OpenMD {
  TetrahedralityParamXYZ::TetrahedralityParamXYZ(SimInfo* info,  
                                                 const std::string& filename, 
                                                 const std::string& sele1,
                                                 const std::string& sele2,
                                                 RealType rCut, RealType voxelSize,
                                                 RealType gaussWidth) 
    : StaticAnalyser(info, filename), selectionScript1_(sele1), 
      evaluator1_(info), seleMan1_(info), selectionScript2_(sele2), 
      evaluator2_(info), seleMan2_(info), rCut_(rCut), voxelSize_(voxelSize),
      gaussWidth_(gaussWidth) {
    
    evaluator1_.loadScriptString(sele1);
    if (!evaluator1_.isDynamic()) {
      seleMan1_.setSelectionSet(evaluator1_.evaluate());
    }
    evaluator2_.loadScriptString(sele2);
    if (!evaluator2_.isDynamic()) {
      seleMan2_.setSelectionSet(evaluator2_.evaluate());
    }
    
    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();

    nBins_(0) = int(hmat(0,0) / voxelSize);
    nBins_(1) = int(hmat(1,1) / voxelSize);
    nBins_(2) = int(hmat(2,2) / voxelSize);

    hist_.resize(nBins_(0));
    count_.resize(nBins_(0));
    for (int i = 0 ; i < nBins_(0); ++i) {
      hist_[i].resize(nBins_(1));
      count_[i].resize(nBins_(1));
      for(int j = 0; j < nBins_(1); ++j) {
        hist_[i][j].resize(nBins_(2));
        count_[i][j].resize(nBins_(2));
        std::fill(hist_[i][j].begin(), hist_[i][j].end(), 0.0);
        std::fill(count_[i][j].begin(), count_[i][j].end(), 0.0);

      }
    }   
    
    setOutputName(getPrefix(filename) + ".Qxyz");
  }
  
  TetrahedralityParamXYZ::~TetrahedralityParamXYZ() {
  }
    
  void TetrahedralityParamXYZ::process() {
    Molecule* mol;
    StuntDouble* sd;
    StuntDouble* sd2;
    StuntDouble* sdi;
    StuntDouble* sdj;
    RigidBody* rb;
    int myIndex;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;
    Vector3d vec;
    Vector3d ri, rj, rk, rik, rkj;
    RealType r;
    RealType cospsi;
    RealType Qk;
    std::vector<std::pair<RealType,StuntDouble*> > myNeighbors;
    std::vector<std::pair<Vector3d, RealType> > qvals;
    std::vector<std::pair<Vector3d, RealType> >::iterator qiter;
    int isd1;
    int isd2;

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

    for (int istep = 0; istep < nFrames; istep += step_) {
      reader.readFrame(istep);

      if (evaluator1_.isDynamic()) {
        seleMan1_.setSelectionSet(evaluator1_.evaluate());
      }
      
      if (evaluator2_.isDynamic()) {
        seleMan2_.setSelectionSet(evaluator2_.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();
        }
      }
      
      qvals.clear();

      // outer loop is over the selected StuntDoubles:
      for (sd = seleMan1_.beginSelected(isd1); sd != NULL;
           sd = seleMan1_.nextSelected(isd1)) {
        
        myIndex = sd->getGlobalIndex();
        
        Qk = 1.0;         
        myNeighbors.clear();       

        for (sd2 = seleMan2_.beginSelected(isd2); sd2 != NULL;
             sd2 = seleMan2_.nextSelected(isd2)) {
          
          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());
        
        // 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();
        
        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);           
            
            // Calculates scaled Qk for each molecule using calculated
            // angles from 4 or fewer nearest neighbors.
            Qk -=  (pow(cospsi + 1.0 / 3.0, 2) * 2.25 / nang);            
          }
        }
        
        if (nang > 0) {
          if (usePeriodicBoundaryConditions_)
            currentSnapshot_->wrapVector(rk);
          qvals.push_back(std::make_pair(rk, Qk));
        }  
      }

      for (int i = 0; i < nBins_(0); ++i) {
        for(int j = 0; j < nBins_(1); ++j) {
          for(int k = 0; k < nBins_(2); ++k) {
            Vector3d pos = Vector3d(i, j, k) * voxelSize_;
            for(qiter = qvals.begin(); qiter != qvals.end(); ++qiter) {
              Vector3d d = pos - (*qiter).first;
              RealType denom = pow(2.0 * sqrt(M_PI) * gaussWidth_, 3);
              RealType exponent = -dot(d,d) / pow(2.0*gaussWidth_, 2);
              RealType weight = exp(exponent) / denom;
              count_[i][j][k] += weight;
              hist_[i][j][k] += weight * (*qiter).second;
            }
          }
        }
      }
    }
    writeQxyz();
  }
  
  void TetrahedralityParamXYZ::writeQxyz() {
    // normalize by total weight in voxel:
    for (unsigned int i = 0; i < hist_.size(); ++i) { 
      for(unsigned int j = 0; j < hist_[i].size(); ++j) { 
        for(unsigned int k = 0;k < hist_[i][j].size(); ++k) {
          hist_[i][j][k] /= count_[i][j][k];
        }
      }
    }

    std::ofstream qXYZstream(outputFilename_.c_str());
    if (qXYZstream.is_open()) {

      for (unsigned int i = 0; i < hist_.size(); ++i) { 
        for(unsigned int j = 0; j < hist_[i].size(); ++j) { 
          for(unsigned int k = 0;k < hist_[i][j].size(); ++k) {
            qXYZstream.write(reinterpret_cast<char *>( &hist_[i][j][k] ),
                             sizeof( hist_[i][j][k] ));
          }
        }
      }
      
    } else {      
      sprintf(painCave.errMsg, "TetrahedralityParamXYZ: unable to open %s\n", 
              outputFilename_.c_str());
      painCave.isFatal = 1;
      simError();  
    }    
    qXYZstream.close();
  }
}


Revision:	2015
Committed:	Wed Aug 13 20:42:43 2014 UTC (10 years, 8 months ago) by gezelter
File size:	9699 byte(s)
Log Message:	Changes to include the volume-resolved tetrahedrality parameter.
#	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	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
42	*/
43
44	#include "applications/staticProps/TetrahedralityParamXYZ.hpp"
45	#include "utils/simError.h"
46	#include "io/DumpReader.hpp"
47	#include "primitives/Molecule.hpp"
48	#include "utils/NumericConstant.hpp"
49	#include <vector>
50	#include <algorithm>
51	#include <fstream>
52
53	using namespace std;
54	namespace OpenMD {
55	TetrahedralityParamXYZ::TetrahedralityParamXYZ(SimInfo* info,
56	const std::string& filename,
57	const std::string& sele1,
58	const std::string& sele2,
59	RealType rCut, RealType voxelSize,
60	RealType gaussWidth)
61	: StaticAnalyser(info, filename), selectionScript1_(sele1),
62	evaluator1_(info), seleMan1_(info), selectionScript2_(sele2),
63	evaluator2_(info), seleMan2_(info), rCut_(rCut), voxelSize_(voxelSize),
64	gaussWidth_(gaussWidth) {
65
66	evaluator1_.loadScriptString(sele1);
67	if (!evaluator1_.isDynamic()) {
68	seleMan1_.setSelectionSet(evaluator1_.evaluate());
69	}
70	evaluator2_.loadScriptString(sele2);
71	if (!evaluator2_.isDynamic()) {
72	seleMan2_.setSelectionSet(evaluator2_.evaluate());
73	}
74
75	Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
76
77	nBins_(0) = int(hmat(0,0) / voxelSize);
78	nBins_(1) = int(hmat(1,1) / voxelSize);
79	nBins_(2) = int(hmat(2,2) / voxelSize);
80
81	hist_.resize(nBins_(0));
82	count_.resize(nBins_(0));
83	for (int i = 0 ; i < nBins_(0); ++i) {
84	hist_[i].resize(nBins_(1));
85	count_[i].resize(nBins_(1));
86	for(int j = 0; j < nBins_(1); ++j) {
87	hist_[i][j].resize(nBins_(2));
88	count_[i][j].resize(nBins_(2));
89	std::fill(hist_[i][j].begin(), hist_[i][j].end(), 0.0);
90	std::fill(count_[i][j].begin(), count_[i][j].end(), 0.0);
91
92	}
93	}
94
95	setOutputName(getPrefix(filename) + ".Qxyz");
96	}
97
98	TetrahedralityParamXYZ::~TetrahedralityParamXYZ() {
99	}
100
101	void TetrahedralityParamXYZ::process() {
102	Molecule* mol;
103	StuntDouble* sd;
104	StuntDouble* sd2;
105	StuntDouble* sdi;
106	StuntDouble* sdj;
107	RigidBody* rb;
108	int myIndex;
109	SimInfo::MoleculeIterator mi;
110	Molecule::RigidBodyIterator rbIter;
111	Vector3d vec;
112	Vector3d ri, rj, rk, rik, rkj;
113	RealType r;
114	RealType cospsi;
115	RealType Qk;
116	std::vector<std::pair<RealType,StuntDouble*> > myNeighbors;
117	std::vector<std::pair<Vector3d, RealType> > qvals;
118	std::vector<std::pair<Vector3d, RealType> >::iterator qiter;
119	int isd1;
120	int isd2;
121
122	DumpReader reader(info_, dumpFilename_);
123	int nFrames = reader.getNFrames();
124
125	for (int istep = 0; istep < nFrames; istep += step_) {
126	reader.readFrame(istep);
127
128	if (evaluator1_.isDynamic()) {
129	seleMan1_.setSelectionSet(evaluator1_.evaluate());
130	}
131
132	if (evaluator2_.isDynamic()) {
133	seleMan2_.setSelectionSet(evaluator2_.evaluate());
134	}
135
136	// update the positions of atoms which belong to the rigidbodies
137	for (mol = info_->beginMolecule(mi); mol != NULL;
138	mol = info_->nextMolecule(mi)) {
139	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
140	rb = mol->nextRigidBody(rbIter)) {
141	rb->updateAtoms();
142	}
143	}
144
145	qvals.clear();
146
147	// outer loop is over the selected StuntDoubles:
148	for (sd = seleMan1_.beginSelected(isd1); sd != NULL;
149	sd = seleMan1_.nextSelected(isd1)) {
150
151	myIndex = sd->getGlobalIndex();
152
153	Qk = 1.0;
154	myNeighbors.clear();
155
156	for (sd2 = seleMan2_.beginSelected(isd2); sd2 != NULL;
157	sd2 = seleMan2_.nextSelected(isd2)) {
158
159	if (sd2->getGlobalIndex() != myIndex) {
160
161	vec = sd->getPos() - sd2->getPos();
162
163	if (usePeriodicBoundaryConditions_)
164	currentSnapshot_->wrapVector(vec);
165
166	r = vec.length();
167
168	// Check to see if neighbor is in bond cutoff
169
170	if (r < rCut_) {
171	myNeighbors.push_back(std::make_pair(r,sd2));
172	}
173	}
174	}
175
176	// Sort the vector using predicate and std::sort
177	std::sort(myNeighbors.begin(), myNeighbors.end());
178
179	// Use only the 4 closest neighbors to do the rest of the work:
180
181	int nbors = myNeighbors.size()> 4 ? 4 : myNeighbors.size();
182	int nang = int (0.5 * (nbors * (nbors - 1)));
183
184	rk = sd->getPos();
185
186	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	// Calculates scaled Qk for each molecule using calculated
208	// angles from 4 or fewer nearest neighbors.
209	Qk -= (pow(cospsi + 1.0 / 3.0, 2) * 2.25 / nang);
210	}
211	}
212
213	if (nang > 0) {
214	if (usePeriodicBoundaryConditions_)
215	currentSnapshot_->wrapVector(rk);
216	qvals.push_back(std::make_pair(rk, Qk));
217	}
218	}
219
220	for (int i = 0; i < nBins_(0); ++i) {
221	for(int j = 0; j < nBins_(1); ++j) {
222	for(int k = 0; k < nBins_(2); ++k) {
223	Vector3d pos = Vector3d(i, j, k) * voxelSize_;
224	for(qiter = qvals.begin(); qiter != qvals.end(); ++qiter) {
225	Vector3d d = pos - (*qiter).first;
226	RealType denom = pow(2.0 * sqrt(M_PI) * gaussWidth_, 3);
227	RealType exponent = -dot(d,d) / pow(2.0*gaussWidth_, 2);
228	RealType weight = exp(exponent) / denom;
229	count_[i][j][k] += weight;
230	hist_[i][j][k] += weight * (*qiter).second;
231	}
232	}
233	}
234	}
235	}
236	writeQxyz();
237	}
238
239	void TetrahedralityParamXYZ::writeQxyz() {
240	// normalize by total weight in voxel:
241	for (unsigned int i = 0; i < hist_.size(); ++i) {
242	for(unsigned int j = 0; j < hist_[i].size(); ++j) {
243	for(unsigned int k = 0;k < hist_[i][j].size(); ++k) {
244	hist_[i][j][k] /= count_[i][j][k];
245	}
246	}
247	}
248
249	std::ofstream qXYZstream(outputFilename_.c_str());
250	if (qXYZstream.is_open()) {
251
252	for (unsigned int i = 0; i < hist_.size(); ++i) {
253	for(unsigned int j = 0; j < hist_[i].size(); ++j) {
254	for(unsigned int k = 0;k < hist_[i][j].size(); ++k) {
255	qXYZstream.write(reinterpret_cast<char *>( &hist_[i][j][k] ),
256	sizeof( hist_[i][j][k] ));
257	}
258	}
259	}
260
261	} else {
262	sprintf(painCave.errMsg, "TetrahedralityParamXYZ: unable to open %s\n",
263	outputFilename_.c_str());
264	painCave.isFatal = 1;
265	simError();
266	}
267	qXYZstream.close();
268	}
269	}
270
271
272