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

Comparing trunk/src/io/DumpWriter.cpp (file contents):
Revision 1437 by gezelter, Wed Apr 21 14:59:18 2010 UTC vs.
Revision 1921 by gezelter, Thu Aug 1 18:23:07 2013 UTC

#	Line 35 | Line 35
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).
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		*/
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		using namespace std;
62		namespace OpenMD {
#	Line 58 | Line 65 | namespace OpenMD {
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 97 | Line 114 | namespace OpenMD {
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 136 | Line 163 | namespace OpenMD {
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 227 | Line 263 | namespace OpenMD {
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	<	if (isinf(chi) || isnan(chi) ||
269	<	isinf(integralOfChiDt) || isnan(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", chi, integralOfChiDt);
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++) {
#	Line 265 | Line 302 | namespace OpenMD {
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
314		#ifndef IS_MPI
315		os << "  <Snapshot>\n";
#	Line 279 | Line 317 | namespace OpenMD {
317		writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot());
318
319		os << "    <StuntDoubles>\n";
320	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
321	<
320	>	for (mol = info_->beginMolecule(mi); mol != NULL;
321	>	mol = info_->nextMolecule(mi)) {
322
323	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
324	<	integrableObject = mol->nextIntegrableObject(ii)) {
325	<	os << prepareDumpLine(integrableObject);
323	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
324	>	sd = mol->nextIntegrableObject(ii)) {
325	>	os << prepareDumpLine(sd);
326
327		}
328		}
329		os << "    </StuntDoubles>\n";
330	<
330	>
331	>	if (doSiteData_) {
332	>	os << "    <SiteData>\n";
333	>	for (mol = info_->beginMolecule(mi); mol != NULL;
334	>	mol = info_->nextMolecule(mi)) {
335	>
336	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
337	>	sd = mol->nextIntegrableObject(ii)) {
338	>
339	>	int ioIndex = sd->getGlobalIntegrableObjectIndex();
340	>	// do one for the IO itself
341	>	os << prepareSiteLine(sd, ioIndex, 0);
342	>
343	>	if (sd->isRigidBody()) {
344	>
345	>	RigidBody* rb = static_cast<RigidBody*>(sd);
346	>	int siteIndex = 0;
347	>	for (Atom* atom = rb->beginAtom(ai); atom != NULL;
348	>	atom = rb->nextAtom(ai)) {
349	>	os << prepareSiteLine(atom, ioIndex, siteIndex);
350	>	siteIndex++;
351	>	}
352	>	}
353	>	}
354	>	}
355	>	os << "    </SiteData>\n";
356	>	}
357		os << "  </Snapshot>\n";
358
359		os.flush();
360		#else
297	–	//every node prepares the dump lines for integrable objects belong to itself
298	–	std::string buffer;
299	–	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
361
301	–
302	–	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
303	–	integrableObject = mol->nextIntegrableObject(ii)) {
304	–	buffer += prepareDumpLine(integrableObject);
305	–	}
306	–	}
307	–
362		const int masterNode = 0;
363	+	int worldRank = MPI::COMM_WORLD.Get_rank();
364	+	int nProc = MPI::COMM_WORLD.Get_size();
365
366		if (worldRank == masterNode) {
367		os << "  <Snapshot>\n";
368	<	writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot());
368	>	writeFrameProperties(os,
369	>	info_->getSnapshotManager()->getCurrentSnapshot());
370		os << "    <StuntDoubles>\n";
371	<
315	<	os << buffer;
371	>	}
372
373	<	int nProc;
374	<	MPI_Comm_size(MPI_COMM_WORLD, &nProc);
373	>	//every node prepares the dump lines for integrable objects belong to itself
374	>	std::string buffer;
375	>	for (mol = info_->beginMolecule(mi); mol != NULL;
376	>	mol = info_->nextMolecule(mi)) {
377	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
378	>	sd = mol->nextIntegrableObject(ii)) {
379	>	buffer += prepareDumpLine(sd);
380	>	}
381	>	}
382	>
383	>	if (worldRank == masterNode) {
384	>	os << buffer;
385	>
386		for (int i = 1; i < nProc; ++i) {
387	+	// tell processor i to start sending us data:
388	+	MPI::COMM_WORLD.Bcast(&i, 1, MPI::INT, masterNode);
389
390		// receive the length of the string buffer that was
391	<	// prepared by processor i
323	<
391	>	// prepared by processor i:
392		int recvLength;
393	<	MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
393	>	MPI::COMM_WORLD.Recv(&recvLength, 1, MPI::INT, i, MPI::ANY_TAG,
394	>	istatus);
395	>
396	>	// create a buffer to receive the data
397		char* recvBuffer = new char[recvLength];
398		if (recvBuffer == NULL) {
399		} else {
400	<	MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, &istatus);
400	>	// receive the data:
401	>	MPI::COMM_WORLD.Recv(recvBuffer, recvLength, MPI::CHAR, i,
402	>	MPI::ANY_TAG, istatus);
403	>	// send it to the file:
404		os << recvBuffer;
405	+	// get rid of the receive buffer:
406		delete [] recvBuffer;
407		}
408		}
334	–	os << "    </StuntDoubles>\n";
335	–
336	–	os << "  </Snapshot>\n";
337	–	os.flush();
409		} else {
410		int sendBufferLength = buffer.size() + 1;
411	<	MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
412	<	MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, 0, MPI_COMM_WORLD);
411	>	int myturn = 0;
412	>	for (int i = 1; i < nProc; ++i){
413	>	// wait for the master node to call our number:
414	>	MPI::COMM_WORLD.Bcast(&myturn, 1, MPI::INT, masterNode);
415	>	if (myturn == worldRank){
416	>	// send the length of our buffer:
417	>	MPI::COMM_WORLD.Send(&sendBufferLength, 1, MPI::INT, masterNode, 0);
418	>
419	>	// send our buffer:
420	>	MPI::COMM_WORLD.Send((void *)buffer.c_str(), sendBufferLength,
421	>	MPI::CHAR, masterNode, 0);
422	>
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* 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();
525	>	pos = sd->getPos();
526
527		if (isinf(pos[0]) || isnan(pos[0]) ||
528		isinf(pos[1]) || isnan(pos[1]) ||
#	Line 366 | Line 534 | namespace OpenMD {
534		simError();
535		}
536
537	<	vel = integrableObject->getVel();
537	>	vel = sd->getVel();
538
539		if (isinf(vel[0]) || isnan(vel[0]) ||
540		isinf(vel[1]) || isnan(vel[1]) ||
#	Line 383 | Line 551 | namespace OpenMD {
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();
558	>	q = sd->getQ();
559
560		if (isinf(q[0]) || isnan(q[0]) ||
561		isinf(q[1]) || isnan(q[1]) ||
#	Line 400 | Line 568 | namespace OpenMD {
568		simError();
569		}
570
571	<	ji = integrableObject->getJ();
571	>	ji = sd->getJ();
572
573		if (isinf(ji[0]) || isnan(ji[0]) ||
574		isinf(ji[1]) || isnan(ji[1]) ||
#	Line 420 | Line 588 | namespace OpenMD {
588
589		if (needForceVector_) {
590		type += "f";
591	<	Vector3d frc;
424	<
425	<	frc = integrableObject->getFrc();
426	<
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]) ) {
#	Line 437 | Line 602 | namespace OpenMD {
602		frc[0], frc[1], frc[2]);
603		line += tempBuffer;
604
605	<	if (integrableObject->isDirectional()) {
605	>	if (sd->isDirectional()) {
606		type += "t";
607	<	Vector3d trq;
443	<
444	<	trq = integrableObject->getTrq();
445	<
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]) ) {
#	Line 451 | Line 613 | namespace OpenMD {
613		" for object %d", index);
614		painCave.isFatal = 1;
615		simError();
616	<	}
455	<
616	>	}
617		sprintf(tempBuffer, " %13e %13e %13e",
618		trq[0], trq[1], trq[2]);
619		line += tempBuffer;
620		}
621		}
622	<
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	+	int storageLayout = info_->getSnapshotManager()->getStorageLayout();
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	+	if (storageLayout & DataStorage::dslFlucQPosition) {
645	+	type += "c";
646	+	RealType fqPos = sd->getFlucQPos();
647	+	if (isinf(fqPos) || isnan(fqPos) ) {
648	+	sprintf( painCave.errMsg,
649	+	"DumpWriter detected a numerical error writing the"
650	+	" fluctuating charge for object %s", id.c_str());
651	+	painCave.isFatal = 1;
652	+	simError();
653	+	}
654	+	sprintf(tempBuffer, " %13e ", fqPos);
655	+	line += tempBuffer;
656	+	}
657	+
658	+	if (storageLayout & DataStorage::dslFlucQVelocity) {
659	+	type += "w";
660	+	RealType fqVel = sd->getFlucQVel();
661	+	if (isinf(fqVel) || isnan(fqVel) ) {
662	+	sprintf( painCave.errMsg,
663	+	"DumpWriter detected a numerical error writing the"
664	+	" fluctuating charge velocity for object %s", id.c_str());
665	+	painCave.isFatal = 1;
666	+	simError();
667	+	}
668	+	sprintf(tempBuffer, " %13e ", fqVel);
669	+	line += tempBuffer;
670	+	}
671	+
672	+	if (needForceVector_) {
673	+	if (storageLayout & DataStorage::dslFlucQForce) {
674	+	type += "g";
675	+	RealType fqFrc = sd->getFlucQFrc();
676	+	if (isinf(fqFrc) || isnan(fqFrc) ) {
677	+	sprintf( painCave.errMsg,
678	+	"DumpWriter detected a numerical error writing the"
679	+	" fluctuating charge force for object %s", id.c_str());
680	+	painCave.isFatal = 1;
681	+	simError();
682	+	}
683	+	sprintf(tempBuffer, " %13e ", fqFrc);
684	+	line += tempBuffer;
685	+	}
686	+	}
687	+	}
688	+
689	+	if (needElectricField_) {
690	+	if (storageLayout & DataStorage::dslElectricField) {
691	+	type += "e";
692	+	Vector3d eField= sd->getElectricField();
693	+	if (isinf(eField[0]) || isnan(eField[0]) ||
694	+	isinf(eField[1]) || isnan(eField[1]) ||
695	+	isinf(eField[2]) || isnan(eField[2]) ) {
696	+	sprintf( painCave.errMsg,
697	+	"DumpWriter detected a numerical error writing the electric"
698	+	" field for object %s", id.c_str());
699	+	painCave.isFatal = 1;
700	+	simError();
701	+	}
702	+	sprintf(tempBuffer, " %13e %13e %13e",
703	+	eField[0], eField[1], eField[2]);
704	+	line += tempBuffer;
705	+	}
706	+	}
707	+
708	+
709	+	if (needParticlePot_) {
710	+	if (storageLayout & DataStorage::dslParticlePot) {
711	+	type += "u";
712	+	RealType particlePot = sd->getParticlePot();
713	+	if (isinf(particlePot) || isnan(particlePot)) {
714	+	sprintf( painCave.errMsg,
715	+	"DumpWriter detected a numerical error writing the particle "
716	+	" potential for object %s", id.c_str());
717	+	painCave.isFatal = 1;
718	+	simError();
719	+	}
720	+	sprintf(tempBuffer, " %13e", particlePot);
721	+	line += tempBuffer;
722	+	}
723	+	}
724	+
725	+	sprintf(tempBuffer, "%s %7s %s\n", id.c_str(), type.c_str(), line.c_str());
726	+	return std::string(tempBuffer);
727	+	}
728	+
729		void DumpWriter::writeDump() {
730		writeFrame(*dumpFile_);
731		}
#	Line 473 | Line 736 | namespace OpenMD {
736		#ifdef IS_MPI
737		if (worldRank == 0) {
738		#endif // is_mpi
739	<
739	>
740		eorStream = createOStream(eorFilename_);
741
742		#ifdef IS_MPI
743		}
744	<	#endif // is_mpi
745	<
744	>	#endif
745	>
746		writeFrame(*eorStream);
747	<
747	>
748		#ifdef IS_MPI
749		if (worldRank == 0) {
750	<	#endif // is_mpi
750	>	#endif
751	>
752		writeClosing(*eorStream);
753		delete eorStream;
754	+
755		#ifdef IS_MPI
756		}
757		#endif // is_mpi
#	Line 530 | Line 795 | namespace OpenMD {
795		std::ostream* DumpWriter::createOStream(const std::string& filename) {
796
797		std::ostream* newOStream;
798	<	#ifdef HAVE_LIBZ
798	>	#ifdef HAVE_ZLIB
799		if (needCompression_) {
800		newOStream = new ogzstream(filename.c_str());
801		} else {
#	Line 540 | Line 805 | namespace OpenMD {
805		newOStream = new std::ofstream(filename.c_str());
806		#endif
807		//write out MetaData first
808	<	(*newOStream) << "<OpenMD version=1>" << std::endl;
808	>	(*newOStream) << "<OpenMD version=2>" << std::endl;
809		(*newOStream) << "  <MetaData>" << std::endl;
810		(*newOStream) << info_->getRawMetaData();
811		(*newOStream) << "  </MetaData>" << std::endl;

Comparing trunk/src/io/DumpWriter.cpp (property svn:keywords):
Revision 1437 by gezelter, Wed Apr 21 14:59:18 2010 UTC vs.
Revision 1921 by gezelter, Thu Aug 1 18:23:07 2013 UTC

#	Line 0 | Line 1
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