applications/staticProps/NanoLength.cpp

/* Copyright (c) 2006, 2009, 2010 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).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */

#include "applications/staticProps/NanoLength.hpp"
#include "utils/simError.h"
#include "io/DumpReader.hpp"
#include "primitives/Molecule.hpp"
#include "utils/NumericConstant.hpp"

using namespace OpenMD;

bool pairComparator( const evIndex& l, const evIndex& r) { 
  return l.first < r.first; 
}

NanoLength::NanoLength(SimInfo* info,
                       const std::string& filename,
                       const std::string& sele)
  : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info) {
  setOutputName(getPrefix(filename) + ".length");
  
  osq.open(getOutputFileName().c_str());

  evaluator_.loadScriptString(sele);
  if (!evaluator_.isDynamic()) {
    seleMan_.setSelectionSet(evaluator_.evaluate());
  }
  frameCounter_ = 0;
}

void NanoLength::process() {
  Molecule* mol;
  RigidBody* rb;
  SimInfo::MoleculeIterator mi;
  Molecule::RigidBodyIterator rbIter;
  StuntDouble* sd;
  Vector3d vec;
  int i;
  
  DumpReader reader(info_, dumpFilename_);
  int nFrames = reader.getNFrames();
  frameCounter_ = 0;

  theAtoms_.reserve(info_->getNGlobalAtoms());

  for (int istep = 0; istep < nFrames; istep += step_) {
    reader.readFrame(istep);
    frameCounter_++;
    currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
    RealType time = currentSnapshot_->getTime();
    
    // Clear pos vector between each frame.
    theAtoms_.clear();
    
    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(i); sd != NULL;
         sd = seleMan_.nextSelected(i)) {      
      theAtoms_.push_back(sd);      
    }
    
    RealType rodLength = getLength(theAtoms_);
    
    osq.precision(7);
    if (osq.is_open()){
      osq << time << "\t" << rodLength << std::endl;      
    }
  }
}
    
RealType NanoLength::getLength(std::vector<StuntDouble*> atoms) {
  Vector3d COM(0.0);
  RealType mass = 0.0;
  RealType mtmp;
  for (std::vector<StuntDouble*>::iterator i = atoms.begin(); 
       i != atoms.end(); ++i) {
    mtmp = (*i)->getMass();
    mass += mtmp;
    COM += (*i)->getPos() * mtmp;
  }
  COM /= mass;
  
  // Moment of Inertia calculation
  Mat3x3d Itmp(0.0);    
  for (std::vector<StuntDouble*>::iterator i = atoms.begin(); 
       i != atoms.end(); ++i) {
    
    Mat3x3d IAtom(0.0);  
    mtmp = (*i)->getMass();
    Vector3d delta = (*i)->getPos() - COM;
    IAtom -= outProduct(delta, delta) * mtmp;
    RealType r2 = delta.lengthSquare();
    IAtom(0, 0) += mtmp * r2;
    IAtom(1, 1) += mtmp * r2;
    IAtom(2, 2) += mtmp * r2;
    Itmp += IAtom;
  }
  
  //diagonalize 
  Vector3d evals;
  Mat3x3d evects;
  Mat3x3d::diagonalize(Itmp, evals, evects);
  
  // we need to re-order the axes so that the smallest moment of
  // inertia (which corresponds to the long axis of the rod) is
  // along the z-axis. We'll just reverse the order of the three
  // axes.  Python has an argsort function, but we had to invent our
  // own:
  
  std::vector<evIndex> evals_prime;
  for (int i = 0; i < 3; i++) 
    evals_prime.push_back(std::make_pair(evals[i], i));
  std::sort(evals_prime.begin(), evals_prime.end(), pairComparator);
  
  RotMat3x3d A;
  Mat3x3d I;
  
  for (int i = 0; i < 3; i++) {
    int index = evals_prime[2-i].second;
    A.setColumn(i, evects.getColumn(index));
    I(i,i) = evals[index];
  }
  
  // now project the delta from the center of mass onto the long
  // axis of the object
  
  Vector3d longAxis = A.getColumn(2);
  RealType axisLength = longAxis.length();
  RealType projmin = 0.0;
  RealType projmax = 0.0;
  
  for (std::vector<StuntDouble*>::iterator i = atoms.begin(); 
       i != atoms.end(); ++i) {
    Vector3d delta = (*i)->getPos() - COM;
    RealType projection = dot(delta, longAxis) / axisLength;
    if (projection > projmax) projmax = projection;
    if (projection < projmin) projmin = projection;      
  }
  
  return projmax - projmin;
}


Revision:	1796
Committed:	Mon Sep 10 18:38:44 2012 UTC (12 years, 7 months ago) by gezelter
File size:	6500 byte(s)
Log Message:	Updating MPI calls to C++, fixing a DumpWriter bug, cleaning cruft
#	Content
1	/* Copyright (c) 2006, 2009, 2010 The University of Notre Dame. All Rights Reserved.
2	*
3	* The University of Notre Dame grants you ("Licensee") a
4	* non-exclusive, royalty free, license to use, modify and
5	* redistribute this software in source and binary code form, provided
6	* that the following conditions are met:
7	*
8	* 1. Redistributions of source code must retain the above copyright
9	* notice, this list of conditions and the following disclaimer.
10	*
11	* 2. Redistributions in binary form must reproduce the above copyright
12	* notice, this list of conditions and the following disclaimer in the
13	* documentation and/or other materials provided with the
14	* distribution.
15	*
16	* This software is provided "AS IS," without a warranty of any
17	* kind. All express or implied conditions, representations and
18	* warranties, including any implied warranty of merchantability,
19	* fitness for a particular purpose or non-infringement, are hereby
20	* excluded. The University of Notre Dame and its licensors shall not
21	* be liable for any damages suffered by licensee as a result of
22	* using, modifying or distributing the software or its
23	* derivatives. In no event will the University of Notre Dame or its
24	* licensors be liable for any lost revenue, profit or data, or for
25	* direct, indirect, special, consequential, incidental or punitive
26	* damages, however caused and regardless of the theory of liability,
27	* arising out of the use of or inability to use software, even if the
28	* University of Notre Dame has been advised of the possibility of
29	* such damages.
30	*
31	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32	* research, please cite the appropriate papers when you publish your
33	* work. Good starting points are:
34	*
35	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
39	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
40	*/
41
42	#include "applications/staticProps/NanoLength.hpp"
43	#include "utils/simError.h"
44	#include "io/DumpReader.hpp"
45	#include "primitives/Molecule.hpp"
46	#include "utils/NumericConstant.hpp"
47
48	using namespace OpenMD;
49
50	bool pairComparator( const evIndex& l, const evIndex& r) {
51	return l.first < r.first;
52	}
53
54	NanoLength::NanoLength(SimInfo* info,
55	const std::string& filename,
56	const std::string& sele)
57	: StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info) {
58	setOutputName(getPrefix(filename) + ".length");
59
60	osq.open(getOutputFileName().c_str());
61
62	evaluator_.loadScriptString(sele);
63	if (!evaluator_.isDynamic()) {
64	seleMan_.setSelectionSet(evaluator_.evaluate());
65	}
66	frameCounter_ = 0;
67	}
68
69	void NanoLength::process() {
70	Molecule* mol;
71	RigidBody* rb;
72	SimInfo::MoleculeIterator mi;
73	Molecule::RigidBodyIterator rbIter;
74	StuntDouble* sd;
75	Vector3d vec;
76	int i;
77
78	DumpReader reader(info_, dumpFilename_);
79	int nFrames = reader.getNFrames();
80	frameCounter_ = 0;
81
82	theAtoms_.reserve(info_->getNGlobalAtoms());
83
84	for (int istep = 0; istep < nFrames; istep += step_) {
85	reader.readFrame(istep);
86	frameCounter_++;
87	currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
88	RealType time = currentSnapshot_->getTime();
89
90	// Clear pos vector between each frame.
91	theAtoms_.clear();
92
93	if (evaluator_.isDynamic()) {
94	seleMan_.setSelectionSet(evaluator_.evaluate());
95	}
96
97	// update the positions of atoms which belong to the rigidbodies
98
99	for (mol = info_->beginMolecule(mi); mol != NULL;
100	mol = info_->nextMolecule(mi)) {
101	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
102	rb = mol->nextRigidBody(rbIter)) {
103	rb->updateAtoms();
104	}
105	}
106
107	// outer loop is over the selected StuntDoubles:
108
109	for (sd = seleMan_.beginSelected(i); sd != NULL;
110	sd = seleMan_.nextSelected(i)) {
111	theAtoms_.push_back(sd);
112	}
113
114	RealType rodLength = getLength(theAtoms_);
115
116	osq.precision(7);
117	if (osq.is_open()){
118	osq << time << "\t" << rodLength << std::endl;
119	}
120	}
121	}
122
123	RealType NanoLength::getLength(std::vector<StuntDouble*> atoms) {
124	Vector3d COM(0.0);
125	RealType mass = 0.0;
126	RealType mtmp;
127	for (std::vector<StuntDouble*>::iterator i = atoms.begin();
128	i != atoms.end(); ++i) {
129	mtmp = (*i)->getMass();
130	mass += mtmp;
131	COM += (i)->getPos() mtmp;
132	}
133	COM /= mass;
134
135	// Moment of Inertia calculation
136	Mat3x3d Itmp(0.0);
137	for (std::vector<StuntDouble*>::iterator i = atoms.begin();
138	i != atoms.end(); ++i) {
139
140	Mat3x3d IAtom(0.0);
141	mtmp = (*i)->getMass();
142	Vector3d delta = (*i)->getPos() - COM;
143	IAtom -= outProduct(delta, delta) * mtmp;
144	RealType r2 = delta.lengthSquare();
145	IAtom(0, 0) += mtmp * r2;
146	IAtom(1, 1) += mtmp * r2;
147	IAtom(2, 2) += mtmp * r2;
148	Itmp += IAtom;
149	}
150
151	//diagonalize
152	Vector3d evals;
153	Mat3x3d evects;
154	Mat3x3d::diagonalize(Itmp, evals, evects);
155
156	// we need to re-order the axes so that the smallest moment of
157	// inertia (which corresponds to the long axis of the rod) is
158	// along the z-axis. We'll just reverse the order of the three
159	// axes. Python has an argsort function, but we had to invent our
160	// own:
161
162	std::vector<evIndex> evals_prime;
163	for (int i = 0; i < 3; i++)
164	evals_prime.push_back(std::make_pair(evals[i], i));
165	std::sort(evals_prime.begin(), evals_prime.end(), pairComparator);
166
167	RotMat3x3d A;
168	Mat3x3d I;
169
170	for (int i = 0; i < 3; i++) {
171	int index = evals_prime[2-i].second;
172	A.setColumn(i, evects.getColumn(index));
173	I(i,i) = evals[index];
174	}
175
176	// now project the delta from the center of mass onto the long
177	// axis of the object
178
179	Vector3d longAxis = A.getColumn(2);
180	RealType axisLength = longAxis.length();
181	RealType projmin = 0.0;
182	RealType projmax = 0.0;
183
184	for (std::vector<StuntDouble*>::iterator i = atoms.begin();
185	i != atoms.end(); ++i) {
186	Vector3d delta = (*i)->getPos() - COM;
187	RealType projection = dot(delta, longAxis) / axisLength;
188	if (projection > projmax) projmax = projection;
189	if (projection < projmin) projmin = projection;
190	}
191
192	return projmax - projmin;
193	}
194
195