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root/OpenMD/trunk/src/io/DumpWriter.cpp

Comparing trunk/src/io/DumpWriter.cpp (file contents):
Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2	>	* Copyright (c) 2009 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. 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, 24107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#include "io/DumpWriter.hpp"
44		#include "primitives/Molecule.hpp"
45		#include "utils/simError.h"
46		#include "io/basic_teebuf.hpp"
47	+	#ifdef HAVE_ZLIB
48		#include "io/gzstream.hpp"
49	+	#endif
50		#include "io/Globals.hpp"
51
52	+	#ifdef _MSC_VER
53	+	#define isnan(x) _isnan((x))
54	+	#define isinf(x) (!_finite(x) && !_isnan(x))
55	+	#endif
56	+
57		#ifdef IS_MPI
58		#include <mpi.h>
59	<	#endif //is_mpi
59	>	#endif
60
61	<	namespace oopse {
61	>	using namespace std;
62	>	namespace OpenMD {
63
64		DumpWriter::DumpWriter(SimInfo* info)
65		: info_(info), filename_(info->getDumpFileName()), eorFilename_(info->getFinalConfigFileName()){
66
67		Globals* simParams = info->getSimParams();
68	<	needCompression_ = simParams->getCompressDumpFile();
69	<	needForceVector_ = simParams->getOutputForceVector();
68	>	needCompression_   = simParams->getCompressDumpFile();
69	>	needForceVector_   = simParams->getOutputForceVector();
70	>	needParticlePot_   = simParams->getOutputParticlePotential();
71	>	needFlucQ_         = simParams->getOutputFluctuatingCharges();
72	>	needElectricField_ = simParams->getOutputElectricField();
73	>
74	>	if (needParticlePot_ || needFlucQ_ || needElectricField_) {
75	>	doSiteData_ = true;
76	>	} else {
77	>	doSiteData_ = false;
78	>	}
79	>
80		createDumpFile_ = true;
81		#ifdef HAVE_LIBZ
82		if (needCompression_) {
#	Line 95 | Line 114 | namespace oopse {
114		Globals* simParams = info->getSimParams();
115		eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor";
116
117	<	needCompression_ = simParams->getCompressDumpFile();
118	<	needForceVector_ = simParams->getOutputForceVector();
117	>	needCompression_   = simParams->getCompressDumpFile();
118	>	needForceVector_   = simParams->getOutputForceVector();
119	>	needParticlePot_   = simParams->getOutputParticlePotential();
120	>	needFlucQ_         = simParams->getOutputFluctuatingCharges();
121	>	needElectricField_ = simParams->getOutputElectricField();
122	>
123	>	if (needParticlePot_ || needFlucQ_ || needElectricField_) {
124	>	doSiteData_ = true;
125	>	} else {
126	>	doSiteData_ = false;
127	>	}
128	>
129		createDumpFile_ = true;
130		#ifdef HAVE_LIBZ
131		if (needCompression_) {
#	Line 134 | Line 163 | namespace oopse {
163		Globals* simParams = info->getSimParams();
164		eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor";
165
166	<	needCompression_ = simParams->getCompressDumpFile();
167	<	needForceVector_ = simParams->getOutputForceVector();
168	<
166	>	needCompression_   = simParams->getCompressDumpFile();
167	>	needForceVector_   = simParams->getOutputForceVector();
168	>	needParticlePot_   = simParams->getOutputParticlePotential();
169	>	needFlucQ_         = simParams->getOutputFluctuatingCharges();
170	>	needElectricField_ = simParams->getOutputElectricField();
171	>
172	>	if (needParticlePot_ || needFlucQ_ || needElectricField_) {
173	>	doSiteData_ = true;
174	>	} else {
175	>	doSiteData_ = false;
176	>	}
177	>
178		#ifdef HAVE_LIBZ
179		if (needCompression_) {
180		filename_ += ".gz";
#	Line 194 | Line 232 | namespace oopse {
232		os << "    <FrameData>\n";
233
234		RealType currentTime = s->getTime();
235	<	sprintf(buffer, "        Time: %.10g\n", time);
235	>
236	>	if (isinf(currentTime) || isnan(currentTime)) {
237	>	sprintf( painCave.errMsg,
238	>	"DumpWriter detected a numerical error writing the time");
239	>	painCave.isFatal = 1;
240	>	simError();
241	>	}
242	>
243	>	sprintf(buffer, "        Time: %.10g\n", currentTime);
244		os << buffer;
245
246		Mat3x3d hmat;
247		hmat = s->getHmat();
248	+
249	+	for (unsigned int i = 0; i < 3; i++) {
250	+	for (unsigned int j = 0; j < 3; j++) {
251	+	if (isinf(hmat(i,j)) || isnan(hmat(i,j))) {
252	+	sprintf( painCave.errMsg,
253	+	"DumpWriter detected a numerical error writing the box");
254	+	painCave.isFatal = 1;
255	+	simError();
256	+	}
257	+	}
258	+	}
259	+
260		sprintf(buffer, "        Hmat: {{ %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }}\n",
261		hmat(0, 0), hmat(1, 0), hmat(2, 0),
262		hmat(0, 1), hmat(1, 1), hmat(2, 1),
263		hmat(0, 2), hmat(1, 2), hmat(2, 2));
264		os << buffer;
265
266	<	RealType chi = s->getChi();
267	<	RealType integralOfChiDt = s->getIntegralOfChiDt();
268	<	sprintf(buffer, "  Thermostat: %.10g , %.10g\n", chi, integralOfChiDt);
266	>	pair<RealType, RealType> thermostat = s->getThermostat();
267	>
268	>	if (isinf(thermostat.first)  || isnan(thermostat.first) ||
269	>	isinf(thermostat.second) || isnan(thermostat.second)) {
270	>	sprintf( painCave.errMsg,
271	>	"DumpWriter detected a numerical error writing the thermostat");
272	>	painCave.isFatal = 1;
273	>	simError();
274	>	}
275	>	sprintf(buffer, "  Thermostat: %.10g , %.10g\n", thermostat.first,
276	>	thermostat.second);
277		os << buffer;
278
279		Mat3x3d eta;
280	<	eta = s->getEta();
280	>	eta = s->getBarostat();
281	>
282	>	for (unsigned int i = 0; i < 3; i++) {
283	>	for (unsigned int j = 0; j < 3; j++) {
284	>	if (isinf(eta(i,j)) || isnan(eta(i,j))) {
285	>	sprintf( painCave.errMsg,
286	>	"DumpWriter detected a numerical error writing the barostat");
287	>	painCave.isFatal = 1;
288	>	simError();
289	>	}
290	>	}
291	>	}
292	>
293		sprintf(buffer, "    Barostat: {{ %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }, { %.10g, %.10g, %.10g }}\n",
294		eta(0, 0), eta(1, 0), eta(2, 0),
295		eta(0, 1), eta(1, 1), eta(2, 1),
#	Line 224 | Line 302 | namespace oopse {
302		void DumpWriter::writeFrame(std::ostream& os) {
303
304		#ifdef IS_MPI
305	<	MPI_Status istatus;
305	>	MPI::Status istatus;
306		#endif
307
308		Molecule* mol;
309	<	StuntDouble* integrableObject;
309	>	StuntDouble* sd;
310		SimInfo::MoleculeIterator mi;
311		Molecule::IntegrableObjectIterator ii;
312	+	RigidBody::AtomIterator ai;
313	+	Atom* atom;
314
315		#ifndef IS_MPI
316		os << "  <Snapshot>\n";
317	<
317	>
318		writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot());
319
320		os << "    <StuntDoubles>\n";
321		for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
322
323	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
324	<	integrableObject = mol->nextIntegrableObject(ii)) {
325	<	os << prepareDumpLine(integrableObject);
326	<
323	>
324	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
325	>	sd = mol->nextIntegrableObject(ii)) {
326	>	os << prepareDumpLine(sd);
327	>
328		}
329		}
330		os << "    </StuntDoubles>\n";
331
332	+	if (doSiteData_) {
333	+	os << "    <SiteData>\n";
334	+	for (mol = info_->beginMolecule(mi); mol != NULL;
335	+	mol = info_->nextMolecule(mi)) {
336	+
337	+	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
338	+	sd = mol->nextIntegrableObject(ii)) {
339	+
340	+	int ioIndex = sd->getGlobalIntegrableObjectIndex();
341	+	// do one for the IO itself
342	+	os << prepareSiteLine(sd, ioIndex, 0);
343	+
344	+	if (sd->isRigidBody()) {
345	+
346	+	RigidBody* rb = static_cast<RigidBody*>(sd);
347	+	int siteIndex = 0;
348	+	for (atom = rb->beginAtom(ai); atom != NULL;
349	+	atom = rb->nextAtom(ai)) {
350	+	os << prepareSiteLine(atom, ioIndex, siteIndex);
351	+	siteIndex++;
352	+	}
353	+	}
354	+	}
355	+	}
356	+	os << "    </SiteData>\n";
357	+	}
358		os << "  </Snapshot>\n";
359
360		os.flush();
361		#else
362	+
363	+	const int masterNode = 0;
364	+	int worldRank = MPI::COMM_WORLD.Get_rank();
365	+	int nProc = MPI::COMM_WORLD.Get_size();
366	+
367	+	if (worldRank == masterNode) {
368	+	os << "  <Snapshot>\n";
369	+	writeFrameProperties(os,
370	+	info_->getSnapshotManager()->getCurrentSnapshot());
371	+	os << "    <StuntDoubles>\n";
372	+	}
373	+
374		//every node prepares the dump lines for integrable objects belong to itself
375		std::string buffer;
376	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
377	<
378	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
379	<	integrableObject = mol->nextIntegrableObject(ii)) {
380	<	buffer += prepareDumpLine(integrableObject);
376	>	for (mol = info_->beginMolecule(mi); mol != NULL;
377	>	mol = info_->nextMolecule(mi)) {
378	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
379	>	sd = mol->nextIntegrableObject(ii)) {
380	>	buffer += prepareDumpLine(sd);
381		}
382		}
383
265	–	const int masterNode = 0;
266	–
384		if (worldRank == masterNode) {
385	<	os << "  <Snapshot>\n";
386	<	writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot());
270	<	os << buffer;
271	<	os << "    <StuntDoubles>\n";
272	<
273	<	int nProc;
274	<	MPI_Comm_size(MPI_COMM_WORLD, &nProc);
385	>	os << buffer;
386	>
387		for (int i = 1; i < nProc; ++i) {
388	+	// tell processor i to start sending us data:
389	+	MPI::COMM_WORLD.Bcast(&i, 1, MPI::INT, masterNode);
390
391		// receive the length of the string buffer that was
392	<	// prepared by processor i
279	<
392	>	// prepared by processor i:
393		int recvLength;
394	<	MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
394	>	MPI::COMM_WORLD.Recv(&recvLength, 1, MPI::INT, i, MPI::ANY_TAG,
395	>	istatus);
396	>
397	>	// create a buffer to receive the data
398		char* recvBuffer = new char[recvLength];
399		if (recvBuffer == NULL) {
284	–
400		} else {
401	<	MPI_Recv(&recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, &istatus);
401	>	// receive the data:
402	>	MPI::COMM_WORLD.Recv(recvBuffer, recvLength, MPI::CHAR, i,
403	>	MPI::ANY_TAG, istatus);
404	>	// send it to the file:
405		os << recvBuffer;
406	<	delete recvBuffer;
406	>	// get rid of the receive buffer:
407	>	delete [] recvBuffer;
408		}
290	–
409		}
292	–	os << "    </StuntDoubles>\n";
293	–
294	–	os << "  </Snapshot>\n";
295	–	os.flush();
410		} else {
411	<	int sendBufferLength = buffer.size();
412	<	MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
413	<	MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, 0, MPI_COMM_WORLD);
411	>	int sendBufferLength = buffer.size() + 1;
412	>	int myturn = 0;
413	>	for (int i = 1; i < nProc; ++i){
414	>	// wait for the master node to call our number:
415	>	MPI::COMM_WORLD.Bcast(&myturn, 1, MPI::INT, masterNode);
416	>	if (myturn == worldRank){
417	>	// send the length of our buffer:
418	>	MPI::COMM_WORLD.Send(&sendBufferLength, 1, MPI::INT, masterNode, 0);
419	>
420	>	// send our buffer:
421	>	MPI::COMM_WORLD.Send((void *)buffer.c_str(), sendBufferLength,
422	>	MPI::CHAR, masterNode, 0);
423	>	}
424	>	}
425		}
426	+
427	+	if (worldRank == masterNode) {
428	+	os << "    </StuntDoubles>\n";
429	+	}
430
431	<	#endif // is_mpi
431	>	if (doSiteData_) {
432	>	if (worldRank == masterNode) {
433	>	os << "    <SiteData>\n";
434	>	}
435	>	buffer.clear();
436	>	for (mol = info_->beginMolecule(mi); mol != NULL;
437	>	mol = info_->nextMolecule(mi)) {
438	>
439	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
440	>	sd = mol->nextIntegrableObject(ii)) {
441	>
442	>	int ioIndex = sd->getGlobalIntegrableObjectIndex();
443	>	// do one for the IO itself
444	>	buffer += prepareSiteLine(sd, ioIndex, 0);
445	>
446	>	if (sd->isRigidBody()) {
447	>
448	>	RigidBody* rb = static_cast<RigidBody*>(sd);
449	>	int siteIndex = 0;
450	>	for (atom = rb->beginAtom(ai); atom != NULL;
451	>	atom = rb->nextAtom(ai)) {
452	>	buffer += prepareSiteLine(atom, ioIndex, siteIndex);
453	>	siteIndex++;
454	>	}
455	>	}
456	>	}
457	>	}
458
459	+	if (worldRank == masterNode) {
460	+	os << buffer;
461	+
462	+	for (int i = 1; i < nProc; ++i) {
463	+
464	+	// tell processor i to start sending us data:
465	+	MPI::COMM_WORLD.Bcast(&i, 1, MPI::INT, masterNode);
466	+
467	+	// receive the length of the string buffer that was
468	+	// prepared by processor i:
469	+	int recvLength;
470	+	MPI::COMM_WORLD.Recv(&recvLength, 1, MPI::INT, i, MPI::ANY_TAG,
471	+	istatus);
472	+
473	+	// create a buffer to receive the data
474	+	char* recvBuffer = new char[recvLength];
475	+	if (recvBuffer == NULL) {
476	+	} else {
477	+	// receive the data:
478	+	MPI::COMM_WORLD.Recv(recvBuffer, recvLength, MPI::CHAR, i,
479	+	MPI::ANY_TAG, istatus);
480	+	// send it to the file:
481	+	os << recvBuffer;
482	+	// get rid of the receive buffer:
483	+	delete [] recvBuffer;
484	+	}
485	+	}
486	+	} else {
487	+	int sendBufferLength = buffer.size() + 1;
488	+	int myturn = 0;
489	+	for (int i = 1; i < nProc; ++i){
490	+	// wait for the master node to call our number:
491	+	MPI::COMM_WORLD.Bcast(&myturn, 1, MPI::INT, masterNode);
492	+	if (myturn == worldRank){
493	+	// send the length of our buffer:
494	+	MPI::COMM_WORLD.Send(&sendBufferLength, 1, MPI::INT, masterNode, 0);
495	+	// send our buffer:
496	+	MPI::COMM_WORLD.Send((void *)buffer.c_str(), sendBufferLength,
497	+	MPI::CHAR, masterNode, 0);
498	+	}
499	+	}
500	+	}
501	+
502	+	if (worldRank == masterNode) {
503	+	os << "    </SiteData>\n";
504	+	}
505	+	}
506	+
507	+	if (worldRank == masterNode) {
508	+	os << "  </Snapshot>\n";
509	+	os.flush();
510	+	}
511	+
512	+	#endif // is_mpi
513	+
514		}
515
516	<	std::string DumpWriter::prepareDumpLine(StuntDouble* integrableObject) {
516	>	std::string DumpWriter::prepareDumpLine(StuntDouble* sd) {
517
518	<	int index = integrableObject->getGlobalIntegrableObjectIndex();
518	>	int index = sd->getGlobalIntegrableObjectIndex();
519		std::string type("pv");
520		std::string line;
521		char tempBuffer[4096];
522
523		Vector3d pos;
524		Vector3d vel;
525	<	pos = integrableObject->getPos();
526	<	vel = integrableObject->getVel();
527	<	sprintf(tempBuffer, "%18.10g\t%18.10g\t%18.10g\t%14.10g\t%14.10g\t%14.10g",
525	>	pos = sd->getPos();
526	>
527	>	if (isinf(pos[0]) || isnan(pos[0]) ||
528	>	isinf(pos[1]) || isnan(pos[1]) ||
529	>	isinf(pos[2]) || isnan(pos[2]) ) {
530	>	sprintf( painCave.errMsg,
531	>	"DumpWriter detected a numerical error writing the position"
532	>	" for object %d", index);
533	>	painCave.isFatal = 1;
534	>	simError();
535	>	}
536	>
537	>	vel = sd->getVel();
538	>
539	>	if (isinf(vel[0]) || isnan(vel[0]) ||
540	>	isinf(vel[1]) || isnan(vel[1]) ||
541	>	isinf(vel[2]) || isnan(vel[2]) ) {
542	>	sprintf( painCave.errMsg,
543	>	"DumpWriter detected a numerical error writing the velocity"
544	>	" for object %d", index);
545	>	painCave.isFatal = 1;
546	>	simError();
547	>	}
548	>
549	>	sprintf(tempBuffer, "%18.10g %18.10g %18.10g %13e %13e %13e",
550		pos[0], pos[1], pos[2],
551		vel[0], vel[1], vel[2]);
552		line += tempBuffer;
553
554	<	if (integrableObject->isDirectional()) {
554	>	if (sd->isDirectional()) {
555		type += "qj";
556		Quat4d q;
557		Vector3d ji;
558	<	q = integrableObject->getQ();
559	<	ji = integrableObject->getJ();
560	<	sprintf(tempBuffer, "\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g",
558	>	q = sd->getQ();
559	>
560	>	if (isinf(q[0]) || isnan(q[0]) ||
561	>	isinf(q[1]) || isnan(q[1]) ||
562	>	isinf(q[2]) || isnan(q[2]) ||
563	>	isinf(q[3]) || isnan(q[3]) ) {
564	>	sprintf( painCave.errMsg,
565	>	"DumpWriter detected a numerical error writing the quaternion"
566	>	" for object %d", index);
567	>	painCave.isFatal = 1;
568	>	simError();
569	>	}
570	>
571	>	ji = sd->getJ();
572	>
573	>	if (isinf(ji[0]) || isnan(ji[0]) ||
574	>	isinf(ji[1]) || isnan(ji[1]) ||
575	>	isinf(ji[2]) || isnan(ji[2]) ) {
576	>	sprintf( painCave.errMsg,
577	>	"DumpWriter detected a numerical error writing the angular"
578	>	" momentum for object %d", index);
579	>	painCave.isFatal = 1;
580	>	simError();
581	>	}
582	>
583	>	sprintf(tempBuffer, " %13e %13e %13e %13e %13e %13e %13e",
584		q[0], q[1], q[2], q[3],
585		ji[0], ji[1], ji[2]);
586		line += tempBuffer;
587		}
588
589		if (needForceVector_) {
590	<	type += "ft";
591	<	Vector3d frc;
592	<	Vector3d trq;
593	<	frc = integrableObject->getFrc();
594	<	trq = integrableObject->getTrq();
595	<
596	<	sprintf(tempBuffer, "\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g\t%14.10g",
597	<	frc[0], frc[1], frc[2],
598	<	trq[0], trq[1], trq[2]);
590	>	type += "f";
591	>	Vector3d frc = sd->getFrc();
592	>	if (isinf(frc[0]) || isnan(frc[0]) ||
593	>	isinf(frc[1]) || isnan(frc[1]) ||
594	>	isinf(frc[2]) || isnan(frc[2]) ) {
595	>	sprintf( painCave.errMsg,
596	>	"DumpWriter detected a numerical error writing the force"
597	>	" for object %d", index);
598	>	painCave.isFatal = 1;
599	>	simError();
600	>	}
601	>	sprintf(tempBuffer, " %13e %13e %13e",
602	>	frc[0], frc[1], frc[2]);
603		line += tempBuffer;
604	+
605	+	if (sd->isDirectional()) {
606	+	type += "t";
607	+	Vector3d trq = sd->getTrq();
608	+	if (isinf(trq[0]) || isnan(trq[0]) ||
609	+	isinf(trq[1]) || isnan(trq[1]) ||
610	+	isinf(trq[2]) || isnan(trq[2]) ) {
611	+	sprintf( painCave.errMsg,
612	+	"DumpWriter detected a numerical error writing the torque"
613	+	" for object %d", index);
614	+	painCave.isFatal = 1;
615	+	simError();
616	+	}
617	+	sprintf(tempBuffer, " %13e %13e %13e",
618	+	trq[0], trq[1], trq[2]);
619	+	line += tempBuffer;
620	+	}
621		}
622	+
623	+	sprintf(tempBuffer, "%10d %7s %s\n", index, type.c_str(), line.c_str());
624	+	return std::string(tempBuffer);
625	+	}
626	+
627	+	std::string DumpWriter::prepareSiteLine(StuntDouble* sd, int ioIndex, int siteIndex) {
628
629	<	sprintf(tempBuffer, "%d\t%s\t%s\n", index, type.c_str(), line.c_str());
629	>
630	>	std::string id;
631	>	std::string type;
632	>	std::string line;
633	>	char tempBuffer[4096];
634	>
635	>	if (sd->isRigidBody()) {
636	>	sprintf(tempBuffer, "%10d           ", ioIndex);
637	>	id = std::string(tempBuffer);
638	>	} else {
639	>	sprintf(tempBuffer, "%10d %10d", ioIndex, siteIndex);
640	>	id = std::string(tempBuffer);
641	>	}
642	>
643	>	if (needFlucQ_) {
644	>	type += "cw";
645	>	RealType fqPos = sd->getFlucQPos();
646	>	if (isinf(fqPos) || isnan(fqPos) ) {
647	>	sprintf( painCave.errMsg,
648	>	"DumpWriter detected a numerical error writing the"
649	>	" fluctuating charge for object %s", id.c_str());
650	>	painCave.isFatal = 1;
651	>	simError();
652	>	}
653	>	sprintf(tempBuffer, " %13e ", fqPos);
654	>	line += tempBuffer;
655	>
656	>	RealType fqVel = sd->getFlucQVel();
657	>	if (isinf(fqVel) || isnan(fqVel) ) {
658	>	sprintf( painCave.errMsg,
659	>	"DumpWriter detected a numerical error writing the"
660	>	" fluctuating charge velocity for object %s", id.c_str());
661	>	painCave.isFatal = 1;
662	>	simError();
663	>	}
664	>	sprintf(tempBuffer, " %13e ", fqVel);
665	>	line += tempBuffer;
666	>
667	>	if (needForceVector_) {
668	>	type += "g";
669	>	RealType fqFrc = sd->getFlucQFrc();
670	>	if (isinf(fqFrc) || isnan(fqFrc) ) {
671	>	sprintf( painCave.errMsg,
672	>	"DumpWriter detected a numerical error writing the"
673	>	" fluctuating charge force for object %s", id.c_str());
674	>	painCave.isFatal = 1;
675	>	simError();
676	>	}
677	>	sprintf(tempBuffer, " %13e ", fqFrc);
678	>	line += tempBuffer;
679	>	}
680	>	}
681	>
682	>	if (needElectricField_) {
683	>	type += "e";
684	>	Vector3d eField= sd->getElectricField();
685	>	if (isinf(eField[0]) || isnan(eField[0]) ||
686	>	isinf(eField[1]) || isnan(eField[1]) ||
687	>	isinf(eField[2]) || isnan(eField[2]) ) {
688	>	sprintf( painCave.errMsg,
689	>	"DumpWriter detected a numerical error writing the electric"
690	>	" field for object %s", id.c_str());
691	>	painCave.isFatal = 1;
692	>	simError();
693	>	}
694	>	sprintf(tempBuffer, " %13e %13e %13e",
695	>	eField[0], eField[1], eField[2]);
696	>	line += tempBuffer;
697	>	}
698	>
699	>
700	>	if (needParticlePot_) {
701	>	type += "u";
702	>	RealType particlePot = sd->getParticlePot();
703	>	if (isinf(particlePot) || isnan(particlePot)) {
704	>	sprintf( painCave.errMsg,
705	>	"DumpWriter detected a numerical error writing the particle "
706	>	" potential for object %s", id.c_str());
707	>	painCave.isFatal = 1;
708	>	simError();
709	>	}
710	>	sprintf(tempBuffer, " %13e", particlePot);
711	>	line += tempBuffer;
712	>	}
713	>
714	>
715	>	sprintf(tempBuffer, "%s %7s %s\n", id.c_str(), type.c_str(), line.c_str());
716		return std::string(tempBuffer);
717		}
718
#	Line 415 | Line 783 | namespace oopse {
783		std::ostream* DumpWriter::createOStream(const std::string& filename) {
784
785		std::ostream* newOStream;
786	<	#ifdef HAVE_LIBZ
786	>	#ifdef HAVE_ZLIB
787		if (needCompression_) {
788		newOStream = new ogzstream(filename.c_str());
789		} else {
#	Line 425 | Line 793 | namespace oopse {
793		newOStream = new std::ofstream(filename.c_str());
794		#endif
795		//write out MetaData first
796	<	(*newOStream) << "<OOPSE version=4>" << std::endl;
796	>	(*newOStream) << "<OpenMD version=2>" << std::endl;
797		(*newOStream) << "  <MetaData>" << std::endl;
798		(*newOStream) << info_->getRawMetaData();
799		(*newOStream) << "  </MetaData>" << std::endl;
#	Line 434 | Line 802 | namespace oopse {
802
803		void DumpWriter::writeClosing(std::ostream& os) {
804
805	<	os << "</OOPSE>\n";
805	>	os << "</OpenMD>\n";
806		os.flush();
807		}
808
809	<	}//end namespace oopse
809	>	}//end namespace OpenMD

Comparing trunk/src/io/DumpWriter.cpp (property svn:keywords):
Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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