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root/OpenMD/branches/development/src/io/DumpReader.cpp

Comparing:
trunk/src/io/DumpReader.cpp (file contents), Revision 398 by tim, Mon Mar 7 22:39:33 2005 UTC vs.
branches/development/src/io/DumpReader.cpp (file contents), Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

#	Line 1 | Line 1
1	<	/*
2	<	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
1	>	/*
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	+	#define _LARGEFILE_SOURCE64
44	+	#define _FILE_OFFSET_BITS 64
45
46	<	#define _LARGEFILE_SOURCE64
47	<	#define _FILE_OFFSET_BITS 64
46	>	#include <sys/types.h>
47	>	#include <sys/stat.h>
48	>
49	>	#include <iostream>
50	>	#include <math.h>
51	>
52	>	#include <stdio.h>
53	>	#include <stdlib.h>
54	>	#include <string.h>
55	>
56	>	#include "io/DumpReader.hpp"
57	>	#include "primitives/Molecule.hpp"
58	>	#include "utils/simError.h"
59	>	#include "utils/MemoryUtils.hpp"
60	>	#include "utils/StringTokenizer.hpp"
61	>	#include "brains/Thermo.hpp"
62	>
63	>	#ifdef IS_MPI
64	>	#include <mpi.h>
65	>	#endif
66	>
67	>
68	>	namespace OpenMD {
69	>
70	>	DumpReader::DumpReader(SimInfo* info, const std::string& filename)
71	>	: info_(info), filename_(filename), isScanned_(false), nframes_(0), needCOMprops_(false) {
72	>
73	>	#ifdef IS_MPI
74	>
75	>	if (worldRank == 0) {
76	>	#endif
77	>
78	>	inFile_ = new std::ifstream(filename_.c_str());
79	>
80	>	if (inFile_->fail()) {
81	>	sprintf(painCave.errMsg,
82	>	"DumpReader: Cannot open file: %s\n",
83	>	filename_.c_str());
84	>	painCave.isFatal = 1;
85	>	simError();
86	>	}
87	>
88	>	#ifdef IS_MPI
89	>
90	>	}
91	>
92	>	strcpy(checkPointMsg, "Dump file opened for reading successfully.");
93	>	errorCheckPoint();
94	>
95	>	#endif
96	>
97	>	return;
98	>	}
99	>
100	>	DumpReader::~DumpReader() {
101	>
102	>	#ifdef IS_MPI
103	>
104	>	if (worldRank == 0) {
105	>	#endif
106	>
107	>	delete inFile_;
108	>
109	>	#ifdef IS_MPI
110	>
111	>	}
112	>
113	>	strcpy(checkPointMsg, "Dump file closed successfully.");
114	>	errorCheckPoint();
115	>
116	>	#endif
117	>
118	>	return;
119	>	}
120	>
121	>	int DumpReader::getNFrames(void) {
122	>
123	>	if (!isScanned_)
124	>	scanFile();
125	>
126	>	return nframes_;
127	>	}
128	>
129	>	void DumpReader::scanFile(void) {
130	>	int lineNo = 0;
131	>	std::streampos prevPos;
132	>	std::streampos  currPos;
133	>
134	>	#ifdef IS_MPI
135	>
136	>	if (worldRank == 0) {
137	>	#endif // is_mpi
138	>
139	>	currPos = inFile_->tellg();
140	>	prevPos = currPos;
141	>	bool foundOpenSnapshotTag = false;
142	>	bool foundClosedSnapshotTag = false;
143	>	bool foundOpenSiteDataTag = false;
144	>	while(inFile_->getline(buffer, bufferSize)) {
145	>	++lineNo;
146	>
147	>	std::string line = buffer;
148	>	currPos = inFile_->tellg();
149	>	if (line.find("<Snapshot>")!= std::string::npos) {
150	>	if (foundOpenSnapshotTag) {
151	>	sprintf(painCave.errMsg,
152	>	"DumpReader:<Snapshot> is multiply nested at line %d in %s \n", lineNo,
153	>	filename_.c_str());
154	>	painCave.isFatal = 1;
155	>	simError();
156	>	}
157	>	foundOpenSnapshotTag = true;
158	>	foundClosedSnapshotTag = false;
159	>	framePos_.push_back(prevPos);
160	>
161	>	} else if (line.find("</Snapshot>") != std::string::npos){
162	>	if (!foundOpenSnapshotTag) {
163	>	sprintf(painCave.errMsg,
164	>	"DumpReader:</Snapshot> appears before <Snapshot> at line %d in %s \n", lineNo,
165	>	filename_.c_str());
166	>	painCave.isFatal = 1;
167	>	simError();
168	>	}
169	>
170	>	if (foundClosedSnapshotTag) {
171	>	sprintf(painCave.errMsg,
172	>	"DumpReader:</Snapshot> appears multiply nested at line %d in %s \n", lineNo,
173	>	filename_.c_str());
174	>	painCave.isFatal = 1;
175	>	simError();
176	>	}
177	>	foundClosedSnapshotTag = true;
178	>	foundOpenSnapshotTag = false;
179	>	}
180	>	prevPos = currPos;
181	>	}
182	>
183	>	// only found <Snapshot> for the last frame means the file is corrupted, we should discard
184	>	// it and give a warning message
185	>	if (foundOpenSnapshotTag) {
186	>	sprintf(painCave.errMsg,
187	>	"DumpReader: last frame in %s is invalid\n", filename_.c_str());
188	>	painCave.isFatal = 0;
189	>	simError();
190	>	framePos_.pop_back();
191	>	}
192	>
193	>	nframes_ = framePos_.size();
194	>
195	>	if (nframes_ == 0) {
196	>	sprintf(painCave.errMsg,
197	>	"DumpReader: %s does not contain a valid frame\n", filename_.c_str());
198	>	painCave.isFatal = 1;
199	>	simError();
200	>	}
201	>	#ifdef IS_MPI
202	>	}
203	>
204	>	MPI_Bcast(&nframes_, 1, MPI_INT, 0, MPI_COMM_WORLD);
205	>
206	>	#endif // is_mpi
207	>
208	>	isScanned_ = true;
209	>	}
210	>
211	>	void DumpReader::readFrame(int whichFrame) {
212	>	if (!isScanned_)
213	>	scanFile();
214	>
215	>	int storageLayout = info_->getSnapshotManager()->getStorageLayout();
216	>
217	>	if (storageLayout & DataStorage::dslPosition) {
218	>	needPos_ = true;
219	>	} else {
220	>	needPos_ = false;
221	>	}
222	>
223	>	if (storageLayout & DataStorage::dslVelocity) {
224	>	needVel_ = true;
225	>	} else {
226	>	needVel_ = false;
227	>	}
228	>
229	>	if (storageLayout & DataStorage::dslAmat ||
230	>	storageLayout & DataStorage::dslDipole ||
231	>	storageLayout & DataStorage::dslQuadrupole) {
232	>	needQuaternion_ = true;
233	>	} else {
234	>	needQuaternion_ = false;
235	>	}
236	>
237	>	if (storageLayout & DataStorage::dslAngularMomentum) {
238	>	needAngMom_ = true;
239	>	} else {
240	>	needAngMom_ = false;
241	>	}
242	>
243	>	readSet(whichFrame);
244
245	<	#include <sys/types.h>
246	<	#include <sys/stat.h>
245	>	if (needCOMprops_) {
246	>	Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
247	>	Thermo thermo(info_);
248	>	Vector3d com;
249
250	<	#include <iostream>
251	<	#include <math.h>
250	>	if (needPos_ && needVel_) {
251	>	Vector3d comvel;
252	>	Vector3d comw;
253	>	thermo.getComAll(com, comvel);
254	>	comw = thermo.getAngularMomentum();
255	>	} else {
256	>	com = thermo.getCom();
257	>	}
258	>	}
259	>	}
260	>
261	>	void DumpReader::readSet(int whichFrame) {
262	>	std::string line;
263
264	<	#include <stdio.h>
265	<	#include <stdlib.h>
266	<	#include <string.h>
264	>	#ifndef IS_MPI
265	>	inFile_->clear();
266	>	inFile_->seekg(framePos_[whichFrame]);
267
268	<	#include "io/DumpReader.hpp"
56	<	#include "primitives/Molecule.hpp"
57	<	#include "utils/simError.h"
58	<	#include "utils/MemoryUtils.hpp"
59	<	#include "utils/StringTokenizer.hpp"
268	>	std::istream& inputStream = *inFile_;
269
270	<	#ifdef IS_MPI
270	>	#else
271	>	int masterNode = 0;
272	>	std::stringstream sstream;
273	>	if (worldRank == masterNode) {
274	>	std::string sendBuffer;
275
276	<	#include <mpi.h>
277	<	#define TAKE_THIS_TAG_CHAR 0
278	<	#define TAKE_THIS_TAG_INT 1
276	>	inFile_->clear();
277	>	inFile_->seekg(framePos_[whichFrame]);
278	>
279	>	while (inFile_->getline(buffer, bufferSize)) {
280
281	<	#endif // is_mpi
281	>	line = buffer;
282	>	sendBuffer += line;
283	>	sendBuffer += '\n';
284	>	if (line.find("</Snapshot>") != std::string::npos) {
285	>	break;
286	>	}
287	>	}
288
289	+	int sendBufferSize = sendBuffer.size();
290	+	MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
291	+	MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
292	+
293	+	sstream.str(sendBuffer);
294	+	} else {
295	+	int sendBufferSize;
296	+	MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
297	+	char * recvBuffer = new char[sendBufferSize+1];
298	+	assert(recvBuffer);
299	+	recvBuffer[sendBufferSize] = '\0';
300	+	MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
301	+	sstream.str(recvBuffer);
302	+	delete [] recvBuffer;
303	+	}
304
305	<	namespace oopse {
71	<
72	<	DumpReader::DumpReader(SimInfo* info, const std::string& filename)
73	<	: info_(info), filename_(filename), isScanned_(false), nframes_(0) {
74	<
75	<	#ifdef IS_MPI
76	<
77	<	if (worldRank == 0) {
305	>	std::istream& inputStream = sstream;
306		#endif
307
308	<	inFile_ = fopen(filename_.c_str(), "r");
308	>	inputStream.getline(buffer, bufferSize);
309
310	<	if (inFile_ == NULL) {
311	<	sprintf(painCave.errMsg, "DumpReader: Cannot open file: %s\n", filename_.c_str());
312	<	painCave.isFatal = 1;
313	<	simError();
314	<	}
315	<
316	<	#ifdef IS_MPI
310	>	line = buffer;
311	>	if (line.find("<Snapshot>") == std::string::npos) {
312	>	sprintf(painCave.errMsg,
313	>	"DumpReader Error: can not find <Snapshot>\n");
314	>	painCave.isFatal = 1;
315	>	simError();
316	>	}
317	>
318	>	//read frameData
319	>	readFrameProperties(inputStream);
320
321	<	}
321	>	//read StuntDoubles
322	>	readStuntDoubles(inputStream);
323
324	<	strcpy(checkPointMsg, "Dump file opened for reading successfully.");
325	<	MPIcheckPoint();
324	>	inputStream.getline(buffer, bufferSize);
325	>	line = buffer;
326
327	<	#endif
327	>	if (line.find("<SiteData>") != std::string::npos) {
328	>	//read SiteData
329	>	readSiteData(inputStream);
330	>	} else {
331	>	if (line.find("</Snapshot>") == std::string::npos) {
332	>	sprintf(painCave.errMsg,
333	>	"DumpReader Error: can not find </Snapshot>\n");
334	>	painCave.isFatal = 1;
335	>	simError();
336	>	}
337	>	}
338	>	}
339	>
340	>	void DumpReader::parseDumpLine(const std::string& line) {
341
342	<	return;
343	<	}
342	>
343	>	StringTokenizer tokenizer(line);
344	>	int nTokens;
345	>
346	>	nTokens = tokenizer.countTokens();
347	>
348	>	if (nTokens < 2) {
349	>	sprintf(painCave.errMsg,
350	>	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
351	>	painCave.isFatal = 1;
352	>	simError();
353	>	}
354
355	<	DumpReader::~DumpReader() {
355	>	int index = tokenizer.nextTokenAsInt();
356	>
357	>	StuntDouble* sd = info_->getIOIndexToIntegrableObject(index);
358
359	<	#ifdef IS_MPI
359	>	if (sd == NULL) {
360	>	return;
361	>	}
362	>	std::string type = tokenizer.nextToken();
363	>	int size = type.size();
364
365	<	if (worldRank == 0) {
366	<	#endif
367	<
368	<	int error;
369	<	error = fclose(inFile_);
370	<
371	<	if (error) {
372	<	sprintf(painCave.errMsg, "DumpReader Error: Error closing %s\n", filename_.c_str());
373	<	painCave.isFatal = 1;
374	<	simError();
365	>	size_t found;
366	>
367	>	if (needPos_) {
368	>	found = type.find("p");
369	>	if (found == std::string::npos) {
370	>	sprintf(painCave.errMsg,
371	>	"DumpReader Error: StuntDouble %d has no Position\n"
372	>	"\tField (\"p\") specified.\n%s\n", index,
373	>	line.c_str());
374	>	painCave.isFatal = 1;
375	>	simError();
376	>	}
377	>	}
378	>
379	>	if (sd->isDirectional()) {
380	>	if (needQuaternion_) {
381	>	found = type.find("q");
382	>	if (found == std::string::npos) {
383	>	sprintf(painCave.errMsg,
384	>	"DumpReader Error: Directional StuntDouble %d has no\n"
385	>	"\tQuaternion Field (\"q\") specified.\n%s\n", index,
386	>	line.c_str());
387	>	painCave.isFatal = 1;
388	>	simError();
389		}
390	<
116	<	MemoryUtils::deletePointers(framePos_);
117	<
118	<	#ifdef IS_MPI
119	<
390	>	}
391		}
392
393	<	strcpy(checkPointMsg, "Dump file closed successfully.");
394	<	MPIcheckPoint();
393	>	for(int i = 0; i < size; ++i) {
394	>	switch(type[i]) {
395	>
396	>	case 'p': {
397	>	Vector3d pos;
398	>	pos[0] = tokenizer.nextTokenAsDouble();
399	>	pos[1] = tokenizer.nextTokenAsDouble();
400	>	pos[2] = tokenizer.nextTokenAsDouble();
401	>	if (needPos_) {
402	>	sd->setPos(pos);
403	>	}
404	>	break;
405	>	}
406	>	case 'v' : {
407	>	Vector3d vel;
408	>	vel[0] = tokenizer.nextTokenAsDouble();
409	>	vel[1] = tokenizer.nextTokenAsDouble();
410	>	vel[2] = tokenizer.nextTokenAsDouble();
411	>	if (needVel_) {
412	>	sd->setVel(vel);
413	>	}
414	>	break;
415	>	}
416
417	<	#endif
417	>	case 'q' : {
418	>	Quat4d q;
419	>	if (sd->isDirectional()) {
420	>
421	>	q[0] = tokenizer.nextTokenAsDouble();
422	>	q[1] = tokenizer.nextTokenAsDouble();
423	>	q[2] = tokenizer.nextTokenAsDouble();
424	>	q[3] = tokenizer.nextTokenAsDouble();
425	>
426	>	RealType qlen = q.length();
427	>	if (qlen < OpenMD::epsilon) { //check quaternion is not equal to 0
428	>
429	>	sprintf(painCave.errMsg,
430	>	"DumpReader Error: initial quaternion error (q0^2 + q1^2 + q2^2 + q3^2) ~ 0\n");
431	>	painCave.isFatal = 1;
432	>	simError();
433	>
434	>	}
435	>
436	>	q.normalize();
437	>	if (needQuaternion_) {
438	>	sd->setQ(q);
439	>	}
440	>	}
441	>	break;
442	>	}
443	>	case 'j' : {
444	>	Vector3d ji;
445	>	if (sd->isDirectional()) {
446	>	ji[0] = tokenizer.nextTokenAsDouble();
447	>	ji[1] = tokenizer.nextTokenAsDouble();
448	>	ji[2] = tokenizer.nextTokenAsDouble();
449	>	if (needAngMom_) {
450	>	sd->setJ(ji);
451	>	}
452	>	}
453	>	break;
454	>	}
455	>	case 'f': {
456
457	<	return;
458	<	}
457	>	Vector3d force;
458	>	force[0] = tokenizer.nextTokenAsDouble();
459	>	force[1] = tokenizer.nextTokenAsDouble();
460	>	force[2] = tokenizer.nextTokenAsDouble();
461	>	sd->setFrc(force);
462	>	break;
463	>	}
464	>	case 't' : {
465
466	<	int DumpReader::getNFrames(void) {
466	>	Vector3d torque;
467	>	torque[0] = tokenizer.nextTokenAsDouble();
468	>	torque[1] = tokenizer.nextTokenAsDouble();
469	>	torque[2] = tokenizer.nextTokenAsDouble();
470	>	sd->setTrq(torque);
471	>	break;
472	>	}
473	>	case 'u' : {
474
475	<	if (!isScanned_)
476	<	scanFile();
475	>	RealType particlePot;
476	>	particlePot = tokenizer.nextTokenAsDouble();
477	>	sd->setParticlePot(particlePot);
478	>	break;
479	>	}
480	>	case 'c' : {
481
482	<	return nframes_;
483	<	}
482	>	RealType flucQPos;
483	>	flucQPos = tokenizer.nextTokenAsDouble();
484	>	sd->setFlucQPos(flucQPos);
485	>	break;
486	>	}
487	>	case 'w' : {
488
489	<	void DumpReader::scanFile(void) {
490	<	int i, j;
491	<	int lineNum = 0;
492	<	char readBuffer[maxBufferSize];
493	<	fpos_t * currPos;
489	>	RealType flucQVel;
490	>	flucQVel = tokenizer.nextTokenAsDouble();
491	>	sd->setFlucQVel(flucQVel);
492	>	break;
493	>	}
494	>	case 'g' : {
495
496	<	#ifdef IS_MPI
497	<
498	<	if (worldRank == 0) {
499	<	#endif // is_mpi
148	<
149	<	rewind(inFile_);
150	<
151	<	currPos = new fpos_t;
152	<	fgetpos(inFile_, currPos);
153	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
154	<	lineNum++;
155	<
156	<	if (feof(inFile_)) {
157	<	sprintf(painCave.errMsg,
158	<	"DumpReader Error: File \"%s\" ended unexpectedly at line %d\n",
159	<	filename_.c_str(),
160	<	lineNum);
161	<	painCave.isFatal = 1;
162	<	simError();
496	>	RealType flucQFrc;
497	>	flucQFrc = tokenizer.nextTokenAsDouble();
498	>	sd->setFlucQFrc(flucQFrc);
499	>	break;
500		}
501	+	case 'e' : {
502
503	<	while (!feof(inFile_)) {
504	<	framePos_.push_back(currPos);
505	<
506	<	i = atoi(readBuffer);
507	<
508	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
171	<	lineNum++;
172	<
173	<	if (feof(inFile_)) {
174	<	sprintf(painCave.errMsg,
175	<	"DumpReader Error: File \"%s\" ended unexpectedly at line %d\n",
176	<	filename_.c_str(),
177	<	lineNum);
178	<	painCave.isFatal = 1;
179	<	simError();
180	<	}
181	<
182	<	for(j = 0; j < i; j++) {
183	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
184	<	lineNum++;
185	<
186	<	if (feof(inFile_)) {
187	<	sprintf(painCave.errMsg,
188	<	"DumpReader Error: File \"%s\" ended unexpectedly at line %d,"
189	<	" with atom %d\n", filename_.c_str(),
190	<	lineNum,
191	<	j);
192	<
193	<	painCave.isFatal = 1;
194	<	simError();
195	<	}
196	<	}
197	<
198	<	currPos = new fpos_t;
199	<	fgetpos(inFile_, currPos);
200	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
201	<	lineNum++;
503	>	Vector3d eField;
504	>	eField[0] = tokenizer.nextTokenAsDouble();
505	>	eField[1] = tokenizer.nextTokenAsDouble();
506	>	eField[2] = tokenizer.nextTokenAsDouble();
507	>	sd->setElectricField(eField);
508	>	break;
509		}
510	+	default: {
511	+	sprintf(painCave.errMsg,
512	+	"DumpReader Error: %s is an unrecognized type\n", type.c_str());
513	+	painCave.isFatal = 1;
514	+	simError();
515	+	break;
516	+	}
517
518	<	delete currPos;
205	<	rewind(inFile_);
206	<
207	<	nframes_ = framePos_.size();
208	<	#ifdef IS_MPI
518	>	}
519		}
520	+
521	+	}
522	+
523
524	<	MPI_Bcast(&nframes_, 1, MPI_INT, 0, MPI_COMM_WORLD);
524	>	void DumpReader::parseSiteLine(const std::string& line) {
525
526	<	strcpy(checkPointMsg, "Successfully scanned DumpFile\n");
527	<	MPIcheckPoint();
528	<
529	<	#endif // is_mpi
530	<
531	<	isScanned_ = true;
532	<	}
533	<
534	<	void DumpReader::readFrame(int whichFrame) {
535	<	int storageLayout = info_->getSnapshotManager()->getStorageLayout();
526	>	StringTokenizer tokenizer(line);
527	>	int nTokens;
528	>
529	>	nTokens = tokenizer.countTokens();
530	>
531	>	if (nTokens < 2) {
532	>	sprintf(painCave.errMsg,
533	>	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
534	>	painCave.isFatal = 1;
535	>	simError();
536	>	}
537
538	<	if (storageLayout & DataStorage::dslPosition) {
539	<	needPos_ = true;
540	<	} else {
227	<	needPos_ = false;
228	<	}
538	>	/**
539	>	* The first token is the global integrable object index.
540	>	*/
541
542	<	if (storageLayout & DataStorage::dslVelocity) {
543	<	needVel_ = true;
544	<	} else {
545	<	needVel_ = false;
542	>	int index = tokenizer.nextTokenAsInt();
543	>	StuntDouble* sd = info_->getIOIndexToIntegrableObject(index);
544	>	if (sd == NULL) {
545	>	return;
546		}
547
548	<	if (storageLayout & DataStorage::dslAmat || storageLayout & DataStorage::dslElectroFrame) {
549	<	needQuaternion_ = true;
550	<	} else {
551	<	needQuaternion_ = false;
548	>	/**
549	>	* Test to see if the next token is an integer or not.  If not,
550	>	* we've got data on the integrable object itself.  If there is an
551	>	* integer, we're parsing data for a site on a rigid body.
552	>	*/
553	>
554	>	std::string indexTest = tokenizer.peekNextToken();
555	>	std::istringstream i(indexTest);
556	>	int siteIndex;
557	>	if (i >> siteIndex) {
558	>	// chew up this token and parse as an int:
559	>	siteIndex = tokenizer.nextTokenAsInt();
560	>	RigidBody* rb = static_cast<RigidBody*>(sd);
561	>	sd = rb->getAtoms()[siteIndex];
562		}
563
564	<	if (storageLayout & DataStorage::dslAngularMomentum) {
565	<	needAngMom_ = true;
566	<	} else {
567	<	needAngMom_ = false;
564	>	/**
565	>	* The next token contains information on what follows.
566	>	*/
567	>	std::string type = tokenizer.nextToken();
568	>	int size = type.size();
569	>
570	>	for(int i = 0; i < size; ++i) {
571	>	switch(type[i]) {
572	>
573	>	case 'u' : {
574	>
575	>	RealType particlePot;
576	>	particlePot = tokenizer.nextTokenAsDouble();
577	>	sd->setParticlePot(particlePot);
578	>	break;
579	>	}
580	>	case 'c' : {
581	>
582	>	RealType flucQPos;
583	>	flucQPos = tokenizer.nextTokenAsDouble();
584	>	sd->setFlucQPos(flucQPos);
585	>	break;
586	>	}
587	>	case 'w' : {
588	>
589	>	RealType flucQVel;
590	>	flucQVel = tokenizer.nextTokenAsDouble();
591	>	sd->setFlucQVel(flucQVel);
592	>	break;
593	>	}
594	>	case 'g' : {
595	>
596	>	RealType flucQFrc;
597	>	flucQFrc = tokenizer.nextTokenAsDouble();
598	>	sd->setFlucQFrc(flucQFrc);
599	>	break;
600	>	}
601	>	case 'e' : {
602	>
603	>	Vector3d eField;
604	>	eField[0] = tokenizer.nextTokenAsDouble();
605	>	eField[1] = tokenizer.nextTokenAsDouble();
606	>	eField[2] = tokenizer.nextTokenAsDouble();
607	>	sd->setElectricField(eField);
608	>	break;
609	>	}
610	>	default: {
611	>	sprintf(painCave.errMsg,
612	>	"DumpReader Error: %s is an unrecognized type\n", type.c_str());
613	>	painCave.isFatal = 1;
614	>	simError();
615	>	break;
616	>	}
617	>	}
618	>	}
619	>	}
620	>
621	>
622	>	void  DumpReader::readStuntDoubles(std::istream& inputStream) {
623	>
624	>	inputStream.getline(buffer, bufferSize);
625	>	std::string line(buffer);
626	>
627	>	if (line.find("<StuntDoubles>") == std::string::npos) {
628	>	sprintf(painCave.errMsg,
629	>	"DumpReader Error: Missing <StuntDoubles>\n");
630	>	painCave.isFatal = 1;
631	>	simError();
632		}
633
634	<	readSet(whichFrame);
635	<	}
634	>	while(inputStream.getline(buffer, bufferSize)) {
635	>	line = buffer;
636	>
637	>	if(line.find("</StuntDoubles>") != std::string::npos) {
638	>	break;
639	>	}
640
641	<	void DumpReader::readSet(int whichFrame) {
252	<	int i;
253	<	int nTotObjs;                  // the number of atoms
254	<	char read_buffer[maxBufferSize];  //the line buffer for reading
255	<	char * eof_test;               // ptr to see when we reach the end of the file
256	<
257	<	Molecule* mol;
258	<	StuntDouble* integrableObject;
259	<	SimInfo::MoleculeIterator mi;
260	<	Molecule::IntegrableObjectIterator ii;
261	<
262	<	#ifndef IS_MPI
263	<
264	<	fsetpos(inFile_, framePos_[whichFrame]);
265	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
266	<
267	<	if (eof_test == NULL) {
268	<	sprintf(painCave.errMsg,
269	<	"DumpReader error: error reading 1st line of \"%s\"\n",
270	<	filename_.c_str());
271	<	painCave.isFatal = 1;
272	<	simError();
641	>	parseDumpLine(line);
642		}
643	+
644	+	}
645
646	<	nTotObjs = atoi(read_buffer);
646	>	void  DumpReader::readSiteData(std::istream& inputStream) {
647
648	<	if (nTotObjs != info_->getNGlobalIntegrableObjects()) {
649	<	sprintf(painCave.errMsg,
650	<	"DumpReader error. %s nIntegrable, %d, "
651	<	"does not match the meta-data file's nIntegrable, %d.\n",
652	<	filename_.c_str(),
653	<	nTotObjs,
283	<	info_->getNGlobalIntegrableObjects());
284	<
285	<	painCave.isFatal = 1;
286	<	simError();
648	>	inputStream.getline(buffer, bufferSize);
649	>	std::string line(buffer);
650	>
651	>	if (line.find("<SiteData>") == std::string::npos) {
652	>	// site data isn't required for a simulation, so skip
653	>	return;
654		}
655
656	<	//read the box mat from the comment line
656	>	while(inputStream.getline(buffer, bufferSize)) {
657	>	line = buffer;
658	>
659	>	if(line.find("</SiteData>") != std::string::npos) {
660	>	break;
661	>	}
662
663	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
292	<
293	<	if (eof_test == NULL) {
294	<	sprintf(painCave.errMsg, "DumpReader Error: error in reading commment in %s\n",
295	<	filename_.c_str());
296	<	painCave.isFatal = 1;
297	<	simError();
663	>	parseSiteLine(line);
664		}
665	+
666	+	}
667
668	<	parseCommentLine(read_buffer, info_->getSnapshotManager()->getCurrentSnapshot());
668	>	void DumpReader::readFrameProperties(std::istream& inputStream) {
669
670	<	//parse dump lines
670	>	Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
671	>	inputStream.getline(buffer, bufferSize);
672	>	std::string line(buffer);
673
674	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
675	<
676	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
677	<	integrableObject = mol->nextIntegrableObject(ii)) {
678	<
309	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
310	<
311	<	if (eof_test == NULL) {
312	<	sprintf(painCave.errMsg,
313	<	"DumpReader Error: error in reading file %s\n"
314	<	"natoms  = %d; index = %d\n"
315	<	"error reading the line from the file.\n",
316	<	filename_.c_str(),
317	<	nTotObjs,
318	<	i);
319	<
320	<	painCave.isFatal = 1;
321	<	simError();
322	<	}
323	<
324	<	parseDumpLine(read_buffer, integrableObject);
325	<
326	<	}
674	>	if (line.find("<FrameData>") == std::string::npos) {
675	>	sprintf(painCave.errMsg,
676	>	"DumpReader Error: Missing <FrameData>\n");
677	>	painCave.isFatal = 1;
678	>	simError();
679		}
680
681	<	// MPI Section of code..........
681	>	while(inputStream.getline(buffer, bufferSize)) {
682	>	line = buffer;
683	>
684	>	if(line.find("</FrameData>") != std::string::npos) {
685	>	break;
686	>	}
687	>
688	>	StringTokenizer tokenizer(line, " ;\t\n\r{}:,");
689	>	if (!tokenizer.hasMoreTokens()) {
690	>	sprintf(painCave.errMsg,
691	>	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
692	>	painCave.isFatal = 1;
693	>	simError();
694	>	}
695
696	<	#else //IS_MPI
697	<
698	<	// first thing first, suspend fatalities.
699	<	int masterNode = 0;
700	<	int nCurObj;
701	<	painCave.isEventLoop = 1;
702	<
703	<	int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
704	<	int haveError;
705	<
706	<	MPI_Status istatus;
707	<	int nitems;
708	<
709	<	nTotObjs = info_->getNGlobalIntegrableObjects();
710	<	haveError = 0;
711	<
712	<	if (worldRank == masterNode) {
713	<	fsetpos(inFile_, framePos_[whichFrame]);
714	<
715	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
696	>	std::string propertyName = tokenizer.nextToken();
697	>	if (propertyName == "Time") {
698	>	RealType currTime = tokenizer.nextTokenAsDouble();
699	>	s->setTime(currTime);
700	>	} else if (propertyName == "Hmat"){
701	>	Mat3x3d hmat;
702	>	hmat(0, 0) = tokenizer.nextTokenAsDouble();
703	>	hmat(0, 1) = tokenizer.nextTokenAsDouble();
704	>	hmat(0, 2) = tokenizer.nextTokenAsDouble();
705	>	hmat(1, 0) = tokenizer.nextTokenAsDouble();
706	>	hmat(1, 1) = tokenizer.nextTokenAsDouble();
707	>	hmat(1, 2) = tokenizer.nextTokenAsDouble();
708	>	hmat(2, 0) = tokenizer.nextTokenAsDouble();
709	>	hmat(2, 1) = tokenizer.nextTokenAsDouble();
710	>	hmat(2, 2) = tokenizer.nextTokenAsDouble();
711	>	s->setHmat(hmat);
712	>	} else if (propertyName == "Thermostat") {
713	>	pair<RealType, RealType> thermostat;
714	>	thermostat.first = tokenizer.nextTokenAsDouble();
715	>	thermostat.second = tokenizer.nextTokenAsDouble();
716	>	s->setThermostat(thermostat);
717	>	} else if (propertyName == "Barostat") {
718	>	Mat3x3d eta;
719	>	eta(0, 0) = tokenizer.nextTokenAsDouble();
720	>	eta(0, 1) = tokenizer.nextTokenAsDouble();
721	>	eta(0, 2) = tokenizer.nextTokenAsDouble();
722	>	eta(1, 0) = tokenizer.nextTokenAsDouble();
723	>	eta(1, 1) = tokenizer.nextTokenAsDouble();
724	>	eta(1, 2) = tokenizer.nextTokenAsDouble();
725	>	eta(2, 0) = tokenizer.nextTokenAsDouble();
726	>	eta(2, 1) = tokenizer.nextTokenAsDouble();
727	>	eta(2, 2) = tokenizer.nextTokenAsDouble();
728	>	s->setBarostat(eta);
729	>	} else {
730	>	sprintf(painCave.errMsg,
731	>	"DumpReader Error: %s is an invalid property in <FrameData>\n", propertyName.c_str());
732	>	painCave.isFatal = 0;
733	>	simError();
734	>	}
735	>
736	>	}
737
738	<	if (eof_test == NULL) {
353	<	sprintf(painCave.errMsg, "DumpReader Error: Error reading 1st line of %s \n ",
354	<	filename_.c_str());
355	<	painCave.isFatal = 1;
356	<	simError();
357	<	}
738	>	}
739
740	<	nitems = atoi(read_buffer);
741	<
361	<	// Check to see that the number of integrable objects in the
362	<	// intial configuration file is the same as derived from the
363	<	// meta-data file.
364	<
365	<	if (nTotObjs != nitems) {
366	<	sprintf(painCave.errMsg,
367	<	"DumpReader Error. %s nIntegrable, %d, "
368	<	"does not match the meta-data file's nIntegrable, %d.\n",
369	<	filename_.c_str(),
370	<	nTotObjs,
371	<	info_->getNGlobalIntegrableObjects());
372	<
373	<	painCave.isFatal = 1;
374	<	simError();
375	<	}
376	<
377	<	//read the boxMat from the comment line
378	<
379	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
380	<
381	<	if (eof_test == NULL) {
382	<	sprintf(painCave.errMsg, "DumpReader Error: error in reading commment in %s\n",
383	<	filename_.c_str());
384	<	painCave.isFatal = 1;
385	<	simError();
386	<	}
387	<
388	<	//Every single processor will parse the comment line by itself
389	<	//By using this way, we might lose some efficiency, but if we want to add
390	<	//more parameters into comment line, we only need to modify function
391	<	//parseCommentLine
392	<
393	<	MPI_Bcast(read_buffer, maxBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
394	<	parseCommentLine(read_buffer, info_->getSnapshotManager()->getCurrentSnapshot());
395	<
396	<	for(i = 0; i < info_->getNGlobalMolecules(); i++) {
397	<	int which_node = info_->getMolToProc(i);
398	<
399	<	if (which_node == masterNode) {
400	<	//molecules belong to master node
401	<
402	<	mol = info_->getMoleculeByGlobalIndex(i);
403	<
404	<	if (mol == NULL) {
405	<	sprintf(painCave.errMsg, "DumpReader Error: Molecule not found on node %d!", worldRank);
406	<	painCave.isFatal = 1;
407	<	simError();
408	<	}
409	<
410	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
411	<	integrableObject = mol->nextIntegrableObject(ii)){
412	<
413	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
414	<
415	<	if (eof_test == NULL) {
416	<	sprintf(painCave.errMsg,
417	<	"DumpReader Error: error in reading file %s\n"
418	<	"natoms  = %d; index = %d\n"
419	<	"error reading the line from the file.\n",
420	<	filename_.c_str(),
421	<	nTotObjs,
422	<	i);
423	<
424	<	painCave.isFatal = 1;
425	<	simError();
426	<	}
427	<
428	<	parseDumpLine(read_buffer, integrableObject);
429	<	}
430	<	} else {
431	<	//molecule belongs to slave nodes
432	<
433	<	MPI_Recv(&nCurObj, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
434	<	MPI_COMM_WORLD, &istatus);
435	<
436	<	for(int j = 0; j < nCurObj; j++) {
437	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
438	<
439	<	if (eof_test == NULL) {
440	<	sprintf(painCave.errMsg,
441	<	"DumpReader Error: error in reading file %s\n"
442	<	"natoms  = %d; index = %d\n"
443	<	"error reading the line from the file.\n",
444	<	filename_.c_str(),
445	<	nTotObjs,
446	<	i);
447	<
448	<	painCave.isFatal = 1;
449	<	simError();
450	<	}
451	<
452	<	MPI_Send(read_buffer, maxBufferSize, MPI_CHAR, which_node,
453	<	TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD);
454	<	}
455	<	}
456	<	}
457	<	} else {
458	<	//actions taken at slave nodes
459	<	MPI_Bcast(read_buffer, maxBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
460	<
461	<	/**@todo*/
462	<	parseCommentLine(read_buffer, info_->getSnapshotManager()->getCurrentSnapshot());
463	<
464	<	for(i = 0; i < info_->getNGlobalMolecules(); i++) {
465	<	int which_node = info_->getMolToProc(i);
466	<
467	<	if (which_node == worldRank) {
468	<	//molecule with global index i belongs to this processor
469	<
470	<	mol = info_->getMoleculeByGlobalIndex(i);
471	<	if (mol == NULL) {
472	<	sprintf(painCave.errMsg, "DumpReader Error: Molecule not found on node %d!", worldRank);
473	<	painCave.isFatal = 1;
474	<	simError();
475	<	}
476	<
477	<	nCurObj = mol->getNIntegrableObjects();
478	<
479	<	MPI_Send(&nCurObj, 1, MPI_INT, masterNode, TAKE_THIS_TAG_INT,
480	<	MPI_COMM_WORLD);
481	<
482	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
483	<	integrableObject = mol->nextIntegrableObject(ii)){
484	<
485	<	MPI_Recv(read_buffer, maxBufferSize, MPI_CHAR, masterNode,
486	<	TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus);
487	<
488	<	parseDumpLine(read_buffer, integrableObject);
489	<	}
490	<
491	<	}
492	<
493	<	}
494	<
495	<	}
496	<
497	<	#endif
498	<
499	<	}
500	<
501	<	void DumpReader::parseDumpLine(char *line, StuntDouble *integrableObject) {
502	<
503	<	Vector3d pos;  // position place holders
504	<	Vector3d vel;  // velocity placeholders
505	<	Quat4d q;    // the quaternions
506	<	Vector3d ji;   // angular velocity placeholders;
507	<	StringTokenizer tokenizer(line);
508	<	int nTokens;
509	<
510	<	nTokens = tokenizer.countTokens();
511	<
512	<	if (nTokens < 14) {
513	<	sprintf(painCave.errMsg,
514	<	"DumpReader Error: Not enough Tokens.\n%s\n", line);
515	<	painCave.isFatal = 1;
516	<	simError();
517	<	}
518	<
519	<	std::string name = tokenizer.nextToken();
520	<
521	<	if (name != integrableObject->getType()) {
522	<
523	<	sprintf(painCave.errMsg,
524	<	"DumpReader Error: Atom type [%s] in %s does not match Atom Type [%s] in .md file.\n",
525	<	name.c_str(), filename_.c_str(), integrableObject->getType().c_str());
526	<	painCave.isFatal = 1;
527	<	simError();
528	<	}
529	<
530	<	pos[0] = tokenizer.nextTokenAsDouble();
531	<	pos[1] = tokenizer.nextTokenAsDouble();
532	<	pos[2] = tokenizer.nextTokenAsDouble();
533	<	if (needPos_) {
534	<	integrableObject->setPos(pos);
535	<	}
536	<
537	<	vel[0] = tokenizer.nextTokenAsDouble();
538	<	vel[1] = tokenizer.nextTokenAsDouble();
539	<	vel[2] = tokenizer.nextTokenAsDouble();
540	<	if (needVel_) {
541	<	integrableObject->setVel(vel);
542	<	}
543	<
544	<	if (integrableObject->isDirectional()) {
545	<
546	<	q[0] = tokenizer.nextTokenAsDouble();
547	<	q[1] = tokenizer.nextTokenAsDouble();
548	<	q[2] = tokenizer.nextTokenAsDouble();
549	<	q[3] = tokenizer.nextTokenAsDouble();
550	<
551	<	double qlen = q.length();
552	<	if (qlen < oopse::epsilon) { //check quaternion is not equal to 0
553	<
554	<	sprintf(painCave.errMsg,
555	<	"DumpReader Error: initial quaternion error (q0^2 + q1^2 + q2^2 + q3^2 ~ 0).\n");
556	<	painCave.isFatal = 1;
557	<	simError();
558	<
559	<	}
560	<
561	<	q.normalize();
562	<	if (needQuaternion_) {
563	<	integrableObject->setQ(q);
564	<	}
565	<
566	<	ji[0] = tokenizer.nextTokenAsDouble();
567	<	ji[1] = tokenizer.nextTokenAsDouble();
568	<	ji[2] = tokenizer.nextTokenAsDouble();
569	<	if (needAngMom_) {
570	<	integrableObject->setJ(ji);
571	<	}
572	<	}
573	<
574	<	}
575	<
576	<
577	<	void DumpReader::parseCommentLine(char* line, Snapshot* s) {
578	<	double currTime;
579	<	Mat3x3d hmat;
580	<	double chi;
581	<	double integralOfChiDt;
582	<	Mat3x3d eta;
583	<
584	<	StringTokenizer tokenizer(line);
585	<	int nTokens;
586	<
587	<	nTokens = tokenizer.countTokens();
588	<
589	<	//comment line should at least contain 10 tokens: current time(1 token) and  h-matrix(9 tokens)
590	<	if (nTokens < 10) {
591	<	sprintf(painCave.errMsg,
592	<	"DumpReader Error: Not enough tokens in comment line: %s", line);
593	<	painCave.isFatal = 1;
594	<	simError();
595	<	}
596	<
597	<	//read current time
598	<	currTime = tokenizer.nextTokenAsDouble();
599	<	s->setTime(currTime);
600	<
601	<	//read h-matrix
602	<	hmat(0, 0) = tokenizer.nextTokenAsDouble();
603	<	hmat(0, 1) = tokenizer.nextTokenAsDouble();
604	<	hmat(0, 2) = tokenizer.nextTokenAsDouble();
605	<	hmat(1, 0) = tokenizer.nextTokenAsDouble();
606	<	hmat(1, 1) = tokenizer.nextTokenAsDouble();
607	<	hmat(1, 2) = tokenizer.nextTokenAsDouble();
608	<	hmat(2, 0) = tokenizer.nextTokenAsDouble();
609	<	hmat(2, 1) = tokenizer.nextTokenAsDouble();
610	<	hmat(2, 2) = tokenizer.nextTokenAsDouble();
611	<	s->setHmat(hmat);
612	<
613	<	//read chi and integralOfChidt, they should apprear in pair
614	<	if (tokenizer.countTokens() >= 2) {
615	<	chi = tokenizer.nextTokenAsDouble();
616	<	integralOfChiDt = tokenizer.nextTokenAsDouble();
617	<
618	<	s->setChi(chi);
619	<	s->setIntegralOfChiDt(integralOfChiDt);
620	<	}
621	<
622	<	//read eta (eta is 3x3 matrix)
623	<	if (tokenizer.countTokens() >= 9) {
624	<	eta(0, 0) = tokenizer.nextTokenAsDouble();
625	<	eta(0, 1) = tokenizer.nextTokenAsDouble();
626	<	eta(0, 2) = tokenizer.nextTokenAsDouble();
627	<	eta(1, 0) = tokenizer.nextTokenAsDouble();
628	<	eta(1, 1) = tokenizer.nextTokenAsDouble();
629	<	eta(1, 2) = tokenizer.nextTokenAsDouble();
630	<	eta(2, 0) = tokenizer.nextTokenAsDouble();
631	<	eta(2, 1) = tokenizer.nextTokenAsDouble();
632	<	eta(2, 2) = tokenizer.nextTokenAsDouble();
633	<
634	<	s->setEta(eta);
635	<	}
636	<
637	<
638	<	}
639	<
640	<	}//end namespace oopse
740	>
741	>	}//end namespace OpenMD

Comparing:
trunk/src/io/DumpReader.cpp (property svn:keywords), Revision 398 by tim, Mon Mar 7 22:39:33 2005 UTC vs.
branches/development/src/io/DumpReader.cpp (property svn:keywords), Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

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