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root/OpenMD/trunk/src/applications/staticProps/BondOrderParameter.cpp

Comparing trunk/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 1052 by gezelter, Tue Sep 26 01:30:32 2006 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
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.
#	Line 37 | Line 28
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	+	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41	+	*  Created by J. Daniel Gezelter on 09/26/06.
42	+	*  @author  J. Daniel Gezelter
43	+	*  @version $Id$
44	+	*
45		*/
41	–
42	–
43	–	/* Creates orientational bond order parameters as outlined by
44	–	*     Bond-orientaional order in liquids and glasses, Steinhart,Nelson,Ronchetti
45	–	*     Phys Rev B, 28,784,1983
46	–	*
47	–	*/
46
47		#include "applications/staticProps/BondOrderParameter.hpp"
48		#include "utils/simError.h"
49		#include "io/DumpReader.hpp"
50		#include "primitives/Molecule.hpp"
51		#include "utils/NumericConstant.hpp"
52	+	#include "math/Wigner3jm.hpp"
53
54	<	namespace oopse {
55	<
54	>	using namespace MATPACK;
55	>	namespace OpenMD {
56	>
57		BondOrderParameter::BondOrderParameter(SimInfo* info,
58		const std::string& filename,
59		const std::string& sele,
60	<	double rCut, int nbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
60	>	double rCut, int nbins)
61	>	: StaticAnalyser(info, filename), selectionScript_(sele), seleMan_(info),
62	>	evaluator_(info) {
63
64		setOutputName(getPrefix(filename) + ".bo");
65
#	Line 82 | Line 84 | namespace oopse {
84		// W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll
85		// use values for MinW_ and MaxW_ that are slightly larger than this:
86
87	<	MinW_ = -0.25;
88	<	MaxW_ = 0.25;
87	>	MinW_ = -1.1;
88	>	MaxW_ = 1.1;
89		deltaW_ = (MaxW_ - MinW_) / nbins;
88	–	}
90
91	+	// Make arrays for Wigner3jm
92	+	RealType* THRCOF = new RealType[2*lMax_+1];
93	+	// Variables for Wigner routine
94	+	RealType lPass, m1Pass, m2m, m2M;
95	+	int error, mSize;
96	+	mSize = 2*lMax_+1;
97	+
98	+	for (int l = 0; l <= lMax_; l++) {
99	+	lPass = (RealType)l;
100	+	for (int m1 = -l; m1 <= l; m1++) {
101	+	m1Pass = (RealType)m1;
102	+
103	+	std::pair<int,int> lm = std::make_pair(l, m1);
104	+
105	+	// Zero work array
106	+	for (int ii = 0; ii < 2*l + 1; ii++){
107	+	THRCOF[ii] = 0.0;
108	+	}
109	+
110	+	// Get Wigner coefficients
111	+	Wigner3jm(lPass, lPass, lPass,
112	+	m1Pass, m2m, m2M,
113	+	THRCOF, mSize, error);
114	+
115	+	m2Min[lm] = (int)floor(m2m);
116	+	m2Max[lm] = (int)floor(m2M);
117	+
118	+	for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) {
119	+	w3j[lm].push_back(THRCOF[mmm]);
120	+	}
121	+	}
122	+	}
123	+	delete [] THRCOF;
124	+	THRCOF = NULL;
125	+	}
126	+
127		BondOrderParameter::~BondOrderParameter() {
128		Q_histogram_.clear();
129		W_histogram_.clear();
130	+	for (int l = 0; l <= lMax_; l++) {
131	+	for (int m = -l; m <= l; m++) {
132	+	w3j[std::make_pair(l,m)].clear();
133	+	}
134	+	}
135	+	w3j.clear();
136	+	m2Min.clear();
137	+	m2Max.clear();
138		}
139	<
140	<	void BondOrderParameter::initalizeHistogram() {
139	>
140	>	void BondOrderParameter::initializeHistogram() {
141		for (int bin = 0; bin < nBins_; bin++) {
142		for (int l = 0; l <= lMax_; l++) {
143		Q_histogram_[std::make_pair(bin,l)] = 0;
#	Line 114 | Line 159 | namespace oopse {
159		RealType costheta;
160		RealType phi;
161		RealType r;
117	–	RealType dist;
162		std::map<std::pair<int,int>,ComplexType> q;
163		std::vector<RealType> q_l;
164		std::vector<RealType> q2;
#	Line 127 | Line 171 | namespace oopse {
171		std::vector<ComplexType> W_hat;
172		int nBonds, Nbonds;
173		SphericalHarmonic sphericalHarmonic;
174	<	int i, j;
131	<	// Make arrays for Wigner3jm
132	<	double* THRCOF = new double[2*lMax_+1];
133	<	// Variables for Wigner routine
134	<	double lPass, m1Pass, m2Min, m2Max;
135	<	int error, m1, m2, m3, mSize;
136	<	mSize = 2*lMax_+1;
174	>	int i;
175
176		DumpReader reader(info_, dumpFilename_);
177		int nFrames = reader.getNFrames();
#	Line 148 | Line 186 | namespace oopse {
186		Q.resize(lMax_+1);
187		W.resize(lMax_+1);
188		W_hat.resize(lMax_+1);
189	+	Nbonds = 0;
190
191		for (int istep = 0; istep < nFrames; istep += step_) {
192		reader.readFrame(istep);
#	Line 192 | Line 231 | namespace oopse {
231		if (atom->getGlobalIndex() != myIndex) {
232
233		vec = sd->getPos() - atom->getPos();
234	<	currentSnapshot_->wrapVector(vec);
234	>
235	>	if (usePeriodicBoundaryConditions_)
236	>	currentSnapshot_->wrapVector(vec);
237
238		// Calculate "bonds" and build Q_lm(r) where
239		//      Q_lm = Y_lm(theta(r),phi(r))
#	Line 212 | Line 253 | namespace oopse {
253		for(int m = -l; m <= l; m++){
254		sphericalHarmonic.setM(m);
255		q[std::make_pair(l,m)] += sphericalHarmonic.getValueAt(costheta, phi);
256	+
257		}
258		}
259		nBonds++;
#	Line 221 | Line 263 | namespace oopse {
263		}
264
265
224	–	for (int l = 0; l <= lMax_; l++) {
225	–	q_l[l] = 0.0;
226	–	for(int m = -l; m <= l; m++) {
227	–	q_l[l] += norm(q[std::make_pair(l,m)]);
228	–	}
229	–	q_l[l] *= 4.0*NumericConstant::PI/(RealType)(2*l + 1);
230	–	q_l[l] = sqrt(q_l[l])/(RealType)nBonds;
231	–	}
232	–
233	–	// Find second order invariant Q_l
234	–
266		for (int l = 0; l <= lMax_; l++) {
267		q2[l] = 0.0;
268		for (int m = -l; m <= l; m++){
269	+	q[std::make_pair(l,m)] /= (RealType)nBonds;
270	+
271		q2[l] += norm(q[std::make_pair(l,m)]);
272		}
273	<	q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI /
241	<	(RealType)(2*l + 1))/(RealType)nBonds;
273	>	q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
274		}
275	<
275	>
276		// Find Third Order Invariant W_l
277
278		for (int l = 0; l <= lMax_; l++) {
279		w[l] = 0.0;
248	–	lPass = (double)l;
280		for (int m1 = -l; m1 <= l; m1++) {
281	<	// Zero work array
282	<	for (int ii = 0; ii < 2*l + 1; ii++){
283	<	THRCOF[ii] = 0.0;
281	>	std::pair<int,int> lm = std::make_pair(l, m1);
282	>	for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
283	>	int m2 = m2Min[lm] + mmm;
284	>	int m3 = -m1-m2;
285	>	w[l] += w3j[lm][mmm] * q[lm] *
286	>	q[std::make_pair(l,m2)] *  q[std::make_pair(l,m3)];
287		}
254	–	// Get Wigner coefficients
255	–	m1Pass = (double)m1;
256	–
257	–	Wigner3jm(&lPass, &lPass, &lPass,
258	–	&m1Pass, &m2Min, &m2Max,
259	–	THRCOF, &mSize, &error);
260	–
261	–	for (int mmm = 0; mmm < (int)(m2Max - m2Min); mmm++) {
262	–	m2 = (int)floor(m2Min) + mmm;
263	–	m3 = -m1-m2;
264	–	w[l] += THRCOF[mmm] *
265	–	q[std::make_pair(l,m1)] *
266	–	q[std::make_pair(l,m2)] *
267	–	q[std::make_pair(l,m3)];
268	–	}
288		}
289
290	<	w_hat[l] = w[l] / pow(q2[l], 1.5);
290	>	w_hat[l] = w[l] / pow(q2[l], RealType(1.5));
291		}
292
293		collectHistogram(q_l, w_hat);
#	Line 276 | Line 295 | namespace oopse {
295		Nbonds += nBonds;
296		for (int l = 0; l <= lMax_;  l++) {
297		for (int m = -l; m <= l; m++) {
298	<	QBar[std::make_pair(l,m)] += q[std::make_pair(l,m)];
298	>	QBar[std::make_pair(l,m)] += (RealType)nBonds*q[std::make_pair(l,m)];
299		}
300		}
301		}
#	Line 303 | Line 322 | namespace oopse {
322
323		for (int l = 0; l <= lMax_; l++) {
324		W[l] = 0.0;
306	–	lPass = (double)l;
325		for (int m1 = -l; m1 <= l; m1++) {
326	<	// Zero work array
327	<	for (int ii = 0; ii < 2*l + 1; ii++){
328	<	THRCOF[ii] = 0.0;
326	>	std::pair<int,int> lm = std::make_pair(l, m1);
327	>	for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) {
328	>	int m2 = m2Min[lm] + mmm;
329	>	int m3 = -m1-m2;
330	>	W[l] += w3j[lm][mmm] * QBar[lm] *
331	>	QBar[std::make_pair(l,m2)] * QBar[std::make_pair(l,m3)];
332		}
312	–	// Get Wigner coefficients
313	–	m1Pass = (double)m1;
314	–
315	–	Wigner3jm(&lPass, &lPass, &lPass,
316	–	&m1Pass, &m2Min, &m2Max,
317	–	THRCOF, &mSize, &error);
318	–
319	–	for (int mmm = 0; mmm < (int)(m2Max - m2Min); mmm++) {
320	–	m2 = (int)floor(m2Min) + mmm;
321	–	m3 = -m1-m2;
322	–	W[l] += THRCOF[mmm] *
323	–	QBar[std::make_pair(l,m1)] *
324	–	QBar[std::make_pair(l,m2)] *
325	–	QBar[std::make_pair(l,m3)];
326	–	}
333		}
334
335	<	W_hat[l] = W[l] / pow(Q2[l], 1.5);
335	>	W_hat[l] = W[l] / pow(Q2[l], RealType(1.5));
336		}
337
338		writeOrderParameter(Q, W_hat);
#	Line 337 | Line 343 | namespace oopse {
343
344		for (int l = 0; l <= lMax_; l++) {
345		if (q[l] >= MinQ_ && q[l] < MaxQ_) {
346	<	int qbin = (q[l] - MinQ_) / deltaQ_;
346	>	int qbin = int((q[l] - MinQ_) / deltaQ_);
347		Q_histogram_[std::make_pair(qbin,l)] += 1;
348		Qcount_[l]++;
349		} else {
350		sprintf( painCave.errMsg,
351		"q_l value outside reasonable range\n");
352	<	painCave.severity = OOPSE_ERROR;
352	>	painCave.severity = OPENMD_ERROR;
353		painCave.isFatal = 1;
354		simError();
355		}
#	Line 351 | Line 357 | namespace oopse {
357
358		for (int l = 0; l <= lMax_; l++) {
359		if (real(what[l]) >= MinW_ && real(what[l]) < MaxW_) {
360	<	int wbin = (real(what[l]) - MinW_) / deltaW_;
360	>	int wbin = int((real(what[l]) - MinW_) / deltaW_);
361		W_histogram_[std::make_pair(wbin,l)] += 1;
362		Wcount_[l]++;
363		} else {
364		sprintf( painCave.errMsg,
365	<	"Re[w_hat] value outside reasonable range\n");
366	<	painCave.severity = OOPSE_ERROR;
365	>	"Re[w_hat] value (%lf) outside reasonable range\n", real(what[l]));
366	>	painCave.severity = OPENMD_ERROR;
367		painCave.isFatal = 1;
368		simError();
369		}
#	Line 384 | Line 390 | namespace oopse {
390		RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;
391		osq << Qval;
392		for (int l = 0; l <= lMax_; l++) {
393	<	osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)] / (RealType)Qcount_[l];
393	>
394	>	osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]/(RealType)Qcount_[l]/deltaQ_;
395		}
396		osq << "\n";
397		}
#	Line 405 | Line 412 | namespace oopse {
412		osw << "# selection: (" << selectionScript_ << ")\n";
413		osw << "# \n";
414		for (int l = 0; l <= lMax_; l++) {
415	<	osw << "# <W_" << l << ">: " << real(What[l]) << "\n";
415	>	osw << "# <W_" << l << ">: " << real(What[l]) << "\t" << imag(What[l]) << "\n";
416		}
417		// Normalize by number of frames and write it out:
418		for (int i = 0; i < nBins_; ++i) {
419		RealType Wval = MinW_ + (i + 0.5) * deltaW_;
420		osw << Wval;
421		for (int l = 0; l <= lMax_; l++) {
422	<	osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)] / (RealType)Wcount_[l];
422	>
423	>	osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]/(RealType)Wcount_[l]/deltaW_;
424		}
425		osw << "\n";
426		}

Comparing trunk/src/applications/staticProps/BondOrderParameter.cpp (property svn:keywords):
Revision 1052 by gezelter, Tue Sep 26 01:30:32 2006 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

#	Line 0 | Line 1
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