applications/staticProps/P2OrderParameter.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]  Vardeman & Gezelter, in progress (2009).                        
 */

#include "applications/staticProps/P2OrderParameter.hpp"
#include "utils/simError.h"
#include "io/DumpReader.hpp"
#include "primitives/Molecule.hpp"
#include "utils/NumericConstant.hpp"
namespace OpenMD {


  P2OrderParameter::P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
    : StaticAnalyser(info, filename),
      selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), evaluator2_(info), 
      seleMan1_(info), seleMan2_(info){

    setOutputName(getPrefix(filename) + ".p2");
        
    evaluator1_.loadScriptString(sele1);
    evaluator2_.loadScriptString(sele2);

    if (!evaluator1_.isDynamic()) {
      seleMan1_.setSelectionSet(evaluator1_.evaluate());
    }else {
      sprintf( painCave.errMsg,
               "--sele1 must be static selection\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();  
    }

    if (!evaluator2_.isDynamic()) {
      seleMan2_.setSelectionSet(evaluator2_.evaluate());
    }else {
      sprintf( painCave.errMsg,
               "--sele2 must be static selection\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();  
    }

    if (seleMan1_.getSelectionCount() != seleMan2_.getSelectionCount() ) {
      sprintf( painCave.errMsg,
               "The number of selected Stuntdoubles are not the same in --sele1 and sele2\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();  

    }

    int i;
    int j;
    StuntDouble* sd1;
    StuntDouble* sd2;
    for (sd1 = seleMan1_.beginSelected(i), sd2 = seleMan2_.beginSelected(j);
         sd1 != NULL && sd2 != NULL;
         sd1 = seleMan1_.nextSelected(i), sd2 = seleMan2_.nextSelected(j)) {

      sdPairs_.push_back(std::make_pair(sd1, sd2));
    }

    
  }

  void P2OrderParameter::process() {
    Molecule* mol;
    RigidBody* rb;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;
  
    DumpReader reader(info_, dumpFilename_);    
    int nFrames = reader.getNFrames();

    for (int i = 0; i < nFrames; i += step_) {
      reader.readFrame(i);
      currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();

    
      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
        //change the positions of atoms which belong to the rigidbodies
        for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
          rb->updateAtoms();
        }
        
      }      

      Mat3x3d orderTensor(0.0);
      for (std::vector<std::pair<StuntDouble*, StuntDouble*> >::iterator j = sdPairs_.begin(); j != sdPairs_.end(); ++j) {
        Vector3d vec = j->first->getPos() - j->second->getPos();
        if (usePeriodicBoundaryConditions_)
          currentSnapshot_->wrapVector(vec);
        vec.normalize();
        orderTensor +=outProduct(vec, vec);
      }
      
      orderTensor /= sdPairs_.size();
      orderTensor -= (RealType)(1.0/3.0) * Mat3x3d::identity();  
      
      Vector3d eigenvalues;
      Mat3x3d eigenvectors;    
      Mat3x3d::diagonalize(orderTensor, eigenvalues, eigenvectors);
      
      int which;
      RealType maxEval = 0.0;
      for(int k = 0; k< 3; k++){
        if(fabs(eigenvalues[k]) > maxEval){
          which = k;
          maxEval = fabs(eigenvalues[k]);
        }
      }
      RealType p2 = 1.5 * maxEval;
      
      //the eigen vector is already normalized in SquareMatrix3::diagonalize
      Vector3d director = eigenvectors.getColumn(which);
      if (director[0] < 0) {
        director.negate();
      }   

      RealType angle = 0.0;
      for (std::vector<std::pair<StuntDouble*, StuntDouble*> >::iterator j = sdPairs_.begin(); j != sdPairs_.end(); ++j) {
        Vector3d vec = j->first->getPos() - j->second->getPos();
        if (usePeriodicBoundaryConditions_)
          currentSnapshot_->wrapVector(vec);
        vec.normalize();

        angle += acos(dot(vec, director)) ;
      }
      angle = angle / (sdPairs_.size() * NumericConstant::PI) * 180.0;

      OrderParam param;
      param.p2 = p2;
      param.director = director;
      param.angle = angle;

      orderParams_.push_back(param);       
    
    }

    writeP2();
  
  }

  void P2OrderParameter::writeP2() {

    std::ofstream os(getOutputFileName().c_str());
    os << "#radial distribution function\n";
    os<< "#selection1: (" << selectionScript1_ << ")\t";
    os << "selection2: (" << selectionScript2_ << ")\n";
    os << "#p2\tdirector_x\tdirector_y\tdiretor_z\tangle(degree)\n";    

    for (std::size_t i = 0; i < orderParams_.size(); ++i) {
      os <<  orderParams_[i].p2 << "\t"
         <<  orderParams_[i].director[0] << "\t"
         <<  orderParams_[i].director[1] << "\t"
         <<  orderParams_[i].director[2] << "\t"
         <<  orderParams_[i].angle << "\n";

    }

  }

}

Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
File size:	7041 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	gezelter	1078	/*
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	gezelter	1078	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	1078	* 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			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	1078	*/
41
42			#include "applications/staticProps/P2OrderParameter.hpp"
43			#include "utils/simError.h"
44			#include "io/DumpReader.hpp"
45			#include "primitives/Molecule.hpp"
46			#include "utils/NumericConstant.hpp"
47	gezelter	1390	namespace OpenMD {
48	gezelter	1078
49
50			P2OrderParameter::P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
51			: StaticAnalyser(info, filename),
52			selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), evaluator2_(info),
53			seleMan1_(info), seleMan2_(info){
54
55			setOutputName(getPrefix(filename) + ".p2");
56
57			evaluator1_.loadScriptString(sele1);
58			evaluator2_.loadScriptString(sele2);
59
60			if (!evaluator1_.isDynamic()) {
61			seleMan1_.setSelectionSet(evaluator1_.evaluate());
62			}else {
63			sprintf( painCave.errMsg,
64			"--sele1 must be static selection\n");
65	gezelter	1390	painCave.severity = OPENMD_ERROR;
66	gezelter	1078	painCave.isFatal = 1;
67			simError();
68			}
69
70			if (!evaluator2_.isDynamic()) {
71			seleMan2_.setSelectionSet(evaluator2_.evaluate());
72			}else {
73			sprintf( painCave.errMsg,
74			"--sele2 must be static selection\n");
75	gezelter	1390	painCave.severity = OPENMD_ERROR;
76	gezelter	1078	painCave.isFatal = 1;
77			simError();
78			}
79
80			if (seleMan1_.getSelectionCount() != seleMan2_.getSelectionCount() ) {
81			sprintf( painCave.errMsg,
82			"The number of selected Stuntdoubles are not the same in --sele1 and sele2\n");
83	gezelter	1390	painCave.severity = OPENMD_ERROR;
84	gezelter	1078	painCave.isFatal = 1;
85			simError();
86
87			}
88
89			int i;
90			int j;
91			StuntDouble* sd1;
92			StuntDouble* sd2;
93			for (sd1 = seleMan1_.beginSelected(i), sd2 = seleMan2_.beginSelected(j);
94			sd1 != NULL && sd2 != NULL;
95			sd1 = seleMan1_.nextSelected(i), sd2 = seleMan2_.nextSelected(j)) {
96
97			sdPairs_.push_back(std::make_pair(sd1, sd2));
98			}
99
100
101			}
102
103			void P2OrderParameter::process() {
104			Molecule* mol;
105			RigidBody* rb;
106			SimInfo::MoleculeIterator mi;
107			Molecule::RigidBodyIterator rbIter;
108
109			DumpReader reader(info_, dumpFilename_);
110			int nFrames = reader.getNFrames();
111
112			for (int i = 0; i < nFrames; i += step_) {
113			reader.readFrame(i);
114			currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
115
116
117			for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
118			//change the positions of atoms which belong to the rigidbodies
119			for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
120			rb->updateAtoms();
121			}
122
123			}
124
125			Mat3x3d orderTensor(0.0);
126			for (std::vector<std::pair<StuntDouble, StuntDouble> >::iterator j = sdPairs_.begin(); j != sdPairs_.end(); ++j) {
127			Vector3d vec = j->first->getPos() - j->second->getPos();
128			if (usePeriodicBoundaryConditions_)
129			currentSnapshot_->wrapVector(vec);
130			vec.normalize();
131			orderTensor +=outProduct(vec, vec);
132			}
133
134			orderTensor /= sdPairs_.size();
135			orderTensor -= (RealType)(1.0/3.0) * Mat3x3d::identity();
136
137			Vector3d eigenvalues;
138			Mat3x3d eigenvectors;
139			Mat3x3d::diagonalize(orderTensor, eigenvalues, eigenvectors);
140
141			int which;
142			RealType maxEval = 0.0;
143			for(int k = 0; k< 3; k++){
144			if(fabs(eigenvalues[k]) > maxEval){
145			which = k;
146			maxEval = fabs(eigenvalues[k]);
147			}
148			}
149			RealType p2 = 1.5 * maxEval;
150
151			//the eigen vector is already normalized in SquareMatrix3::diagonalize
152			Vector3d director = eigenvectors.getColumn(which);
153			if (director[0] < 0) {
154			director.negate();
155			}
156
157			RealType angle = 0.0;
158			for (std::vector<std::pair<StuntDouble, StuntDouble> >::iterator j = sdPairs_.begin(); j != sdPairs_.end(); ++j) {
159			Vector3d vec = j->first->getPos() - j->second->getPos();
160			if (usePeriodicBoundaryConditions_)
161			currentSnapshot_->wrapVector(vec);
162			vec.normalize();
163
164			angle += acos(dot(vec, director)) ;
165			}
166			angle = angle / (sdPairs_.size() * NumericConstant::PI) * 180.0;
167
168			OrderParam param;
169			param.p2 = p2;
170			param.director = director;
171			param.angle = angle;
172
173			orderParams_.push_back(param);
174
175			}
176
177			writeP2();
178
179			}
180
181			void P2OrderParameter::writeP2() {
182
183			std::ofstream os(getOutputFileName().c_str());
184			os << "#radial distribution function\n";
185			os<< "#selection1: (" << selectionScript1_ << ")\t";
186			os << "selection2: (" << selectionScript2_ << ")\n";
187			os << "#p2\tdirector_x\tdirector_y\tdiretor_z\tangle(degree)\n";
188
189			for (std::size_t i = 0; i < orderParams_.size(); ++i) {
190			os << orderParams_[i].p2 << "\t"
191			<< orderParams_[i].director[0] << "\t"
192			<< orderParams_[i].director[1] << "\t"
193			<< orderParams_[i].director[2] << "\t"
194			<< orderParams_[i].angle << "\n";
195
196			}
197
198			}
199
200			}
201