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

Comparing:
trunk/src/io/DumpReader.cpp (file contents), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/io/DumpReader.cpp (file contents), Revision 1764 by gezelter, Tue Jul 3 18:32:27 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		*/
41	–
42	–	#define _LARGEFILE_SOURCE64
43	–	#define _FILE_OFFSET_BITS 64
44	–
45	–	#include <sys/types.h>
46	–	#include <sys/stat.h>
47	–
48	–	#include <iostream>
49	–	#include <math.h>
50	–
51	–	#include <stdio.h>
52	–	#include <stdlib.h>
53	–	#include <string.h>
54	–
55	–	#include "io/DumpReader.hpp"
56	–	#include "primitives/Molecule.hpp"
57	–	#include "utils/simError.h"
58	–	#include "utils/MemoryUtils.hpp"
59	–	#include "utils/StringTokenizer.hpp"
60	–
61	–	#ifdef IS_MPI
62	–
63	–	#include <mpi.h>
64	–	#define TAKE_THIS_TAG_CHAR 0
65	–	#define TAKE_THIS_TAG_INT 1
66	–
67	–	#endif // is_mpi
68	–
69	–
70	–	namespace oopse {
42
43	<	DumpReader::DumpReader(SimInfo* info, const std::string& filename)
44	<	: info_(info), filename_(filename), isScanned_(false), nframes_(0) {
43	>	#define _LARGEFILE_SOURCE64
44	>	#define _FILE_OFFSET_BITS 64
45	>
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
73	>	#ifdef IS_MPI
74
75	<	if (worldRank == 0) {
76	<	#endif
75	>	if (worldRank == 0) {
76	>	#endif
77
78	<	inFile_ = fopen(filename_.c_str(), "r");
78	>	inFile_ = new std::ifstream(filename_.c_str());
79
80	<	if (inFile_ == NULL) {
81	<	sprintf(painCave.errMsg, "DumpReader: Cannot open file: %s\n", filename_.c_str());
82	<	painCave.isFatal = 1;
83	<	simError();
84	<	}
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
88	>	#ifdef IS_MPI
89
90	<	}
90	>	}
91
92	<	strcpy(checkPointMsg, "Dump file opened for reading successfully.");
93	<	MPIcheckPoint();
92	>	strcpy(checkPointMsg, "Dump file opened for reading successfully.");
93	>	errorCheckPoint();
94
95	<	#endif
95	>	#endif
96
97	<	return;
98	<	}
97	>	return;
98	>	}
99
100	<	DumpReader::~DumpReader() {
100	>	DumpReader::~DumpReader() {
101
102	<	#ifdef IS_MPI
102	>	#ifdef IS_MPI
103
104	<	if (worldRank == 0) {
105	<	#endif
104	>	if (worldRank == 0) {
105	>	#endif
106
107	<	int error;
108	<	error = fclose(inFile_);
107	>	delete inFile_;
108
109	<	if (error) {
111	<	sprintf(painCave.errMsg, "DumpReader Error: Error closing %s\n", filename_.c_str());
112	<	painCave.isFatal = 1;
113	<	simError();
114	<	}
109	>	#ifdef IS_MPI
110
111	<	MemoryUtils::deletePointers(framePos_);
117	<
118	<	#ifdef IS_MPI
119	<
120	<	}
111	>	}
112
113	<	strcpy(checkPointMsg, "Dump file closed successfully.");
114	<	MPIcheckPoint();
113	>	strcpy(checkPointMsg, "Dump file closed successfully.");
114	>	errorCheckPoint();
115
116	<	#endif
116	>	#endif
117
118	<	return;
119	<	}
118	>	return;
119	>	}
120
121	<	int DumpReader::getNFrames(void) {
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	<	if (!isScanned_)
133	<	scanFile();
134	>	#ifdef IS_MPI
135
136	<	return nframes_;
137	<	}
137	<
138	<	void DumpReader::scanFile(void) {
139	<	int i, j;
140	<	int lineNum = 0;
141	<	char readBuffer[maxBufferSize];
142	<	fpos_t * currPos;
143	<
144	<	#ifdef IS_MPI
145	<
146	<	if (worldRank == 0) {
147	<	#endif // is_mpi
136	>	if (worldRank == 0) {
137	>	#endif // is_mpi
138
139	<	rewind(inFile_);
140	<
141	<	currPos = new fpos_t;
142	<	fgetpos(inFile_, currPos);
143	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
144	<	lineNum++;
145	<
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();
163	<	}
164	<
165	<	while (!feof(inFile_)) {
166	<	framePos_.push_back(currPos);
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	<	i = atoi(readBuffer);
148	<
149	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
150	<	lineNum++;
151	<
152	<	if (feof(inFile_)) {
153	<	sprintf(painCave.errMsg,
154	<	"DumpReader Error: File \"%s\" ended unexpectedly at line %d\n",
155	<	filename_.c_str(),
156	<	lineNum);
157	<	painCave.isFatal = 1;
158	<	simError();
159	<	}
181	<
182	<	for(j = 0; j < i; j++) {
183	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
184	<	lineNum++;
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	<	if (feof(inFile_)) {
162	<	sprintf(painCave.errMsg,
163	<	"DumpReader Error: File \"%s\" ended unexpectedly at line %d,"
164	<	" with atom %d\n", filename_.c_str(),
165	<	lineNum,
166	<	j);
167	<
193	<	painCave.isFatal = 1;
194	<	simError();
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	<
198	<	currPos = new fpos_t;
199	<	fgetpos(inFile_, currPos);
200	<	fgets(readBuffer, sizeof(readBuffer), inFile_);
201	<	lineNum++;
180	>	prevPos = currPos;
181		}
182
183	<	delete currPos;
184	<	rewind(inFile_);
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	<	#ifdef IS_MPI
195	<	}
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	<	MPI_Bcast(&nframes_, 1, MPI_INT, 0, MPI_COMM_WORLD);
206	>	#endif // is_mpi
207
208	<	strcpy(checkPointMsg, "Successfully scanned DumpFile\n");
209	<	MPIcheckPoint();
210	<
211	<	#endif // is_mpi
212	<
213	<	isScanned_ = true;
214	<	}
215	<
216	<	void DumpReader::readFrame(int whichFrame) {
217	<	int storageLayout = info_->getSnapshotManager()->getStorageLayout();
218	<
219	<	if (storageLayout & DataStorage::dslPosition) {
220	<	needPos_ = true;
221	<	} else {
222	<	needPos_ = false;
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 || storageLayout & DataStorage::dslElectroFrame) {
230	>	needQuaternion_ = true;
231	>	} else {
232	>	needQuaternion_ = false;
233	>	}
234	>
235	>	if (storageLayout & DataStorage::dslAngularMomentum) {
236	>	needAngMom_ = true;
237	>	} else {
238	>	needAngMom_ = false;
239	>	}
240	>
241	>	readSet(whichFrame);
242	>
243	>	if (needCOMprops_) {
244	>	Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
245	>	Thermo thermo(info_);
246	>	Vector3d com;
247	>
248	>	if (needPos_ && needVel_) {
249	>	Vector3d comvel;
250	>	Vector3d comw;
251	>	thermo.getComAll(com, comvel);
252	>	comw = thermo.getAngularMomentum();
253	>	} else {
254	>	com = thermo.getCom();
255	>	}
256		}
257	<
258	<	if (storageLayout & DataStorage::dslVelocity) {
259	<	needVel_ = true;
257	>	}
258	>
259	>	void DumpReader::readSet(int whichFrame) {
260	>	std::string line;
261	>
262	>	#ifndef IS_MPI
263	>	inFile_->clear();
264	>	inFile_->seekg(framePos_[whichFrame]);
265	>
266	>	std::istream& inputStream = *inFile_;
267	>
268	>	#else
269	>	int masterNode = 0;
270	>	std::stringstream sstream;
271	>	if (worldRank == masterNode) {
272	>	std::string sendBuffer;
273	>
274	>	inFile_->clear();
275	>	inFile_->seekg(framePos_[whichFrame]);
276	>
277	>	while (inFile_->getline(buffer, bufferSize)) {
278	>
279	>	line = buffer;
280	>	sendBuffer += line;
281	>	sendBuffer += '\n';
282	>	if (line.find("</Snapshot>") != std::string::npos) {
283	>	break;
284	>	}
285	>	}
286	>
287	>	int sendBufferSize = sendBuffer.size();
288	>	MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
289	>	MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
290	>
291	>	sstream.str(sendBuffer);
292		} else {
293	<	needVel_ = false;
294	<	}
293	>	int sendBufferSize;
294	>	MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
295	>	char * recvBuffer = new char[sendBufferSize+1];
296	>	assert(recvBuffer);
297	>	recvBuffer[sendBufferSize] = '\0';
298	>	MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
299	>	sstream.str(recvBuffer);
300	>	delete [] recvBuffer;
301	>	}
302	>
303	>	std::istream& inputStream = sstream;
304	>	#endif
305	>
306	>	inputStream.getline(buffer, bufferSize);
307	>
308	>	line = buffer;
309	>	if (line.find("<Snapshot>") == std::string::npos) {
310	>	sprintf(painCave.errMsg,
311	>	"DumpReader Error: can not find <Snapshot>\n");
312	>	painCave.isFatal = 1;
313	>	simError();
314	>	}
315
316	<	if (storageLayout & DataStorage::dslAmat || storageLayout & DataStorage::dslElectroFrame) {
317	<	needQuaternion_ = true;
316	>	//read frameData
317	>	readFrameProperties(inputStream);
318	>
319	>	//read StuntDoubles
320	>	readStuntDoubles(inputStream);
321	>
322	>	inputStream.getline(buffer, bufferSize);
323	>	line = buffer;
324	>
325	>	if (line.find("<SiteData>") != std::string::npos) {
326	>	//read SiteData
327	>	readSiteData(inputStream);
328		} else {
329	<	needQuaternion_ = false;
329	>	if (line.find("</Snapshot>") == std::string::npos) {
330	>	sprintf(painCave.errMsg,
331	>	"DumpReader Error: can not find </Snapshot>\n");
332	>	painCave.isFatal = 1;
333	>	simError();
334	>	}
335		}
336	<
337	<	if (storageLayout & DataStorage::dslAngularMomentum) {
338	<	needAngMom_ = true;
339	<	} else {
340	<	needAngMom_ = false;
336	>	}
337	>
338	>	void DumpReader::parseDumpLine(const std::string& line) {
339	>
340	>
341	>	StringTokenizer tokenizer(line);
342	>	int nTokens;
343	>
344	>	nTokens = tokenizer.countTokens();
345	>
346	>	if (nTokens < 2) {
347	>	sprintf(painCave.errMsg,
348	>	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
349	>	painCave.isFatal = 1;
350	>	simError();
351	>	}
352	>
353	>	int index = tokenizer.nextTokenAsInt();
354	>
355	>	StuntDouble* integrableObject = info_->getIOIndexToIntegrableObject(index);
356	>
357	>	if (integrableObject == NULL) {
358	>	return;
359		}
360	+	std::string type = tokenizer.nextToken();
361	+	int size = type.size();
362	+
363	+	size_t found;
364
365	<	readSet(whichFrame);
366	<	}
367	<
368	<	void DumpReader::readSet(int whichFrame) {
369	<	int i;
370	<	int nTotObjs;                  // the number of atoms
371	<	char read_buffer[maxBufferSize];  //the line buffer for reading
372	<	char * eof_test;               // ptr to see when we reach the end of the file
373	<
374	<	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();
365	>	if (needPos_) {
366	>	found = type.find("p");
367	>	if (found == std::string::npos) {
368	>	sprintf(painCave.errMsg,
369	>	"DumpReader Error: StuntDouble %d has no Position\n"
370	>	"\tField (\"p\") specified.\n%s\n", index,
371	>	line.c_str());
372	>	painCave.isFatal = 1;
373	>	simError();
374	>	}
375		}
376
377	<	nTotObjs = atoi(read_buffer);
378	<
379	<	if (nTotObjs != info_->getNGlobalIntegrableObjects()) {
380	<	sprintf(painCave.errMsg,
381	<	"DumpReader error. %s nIntegrable, %d, "
382	<	"does not match the meta-data file's nIntegrable, %d.\n",
383	<	filename_.c_str(),
384	<	nTotObjs,
385	<	info_->getNGlobalIntegrableObjects());
386	<
387	<	painCave.isFatal = 1;
388	<	simError();
377	>	if (integrableObject->isDirectional()) {
378	>	if (needQuaternion_) {
379	>	found = type.find("q");
380	>	if (found == std::string::npos) {
381	>	sprintf(painCave.errMsg,
382	>	"DumpReader Error: Directional StuntDouble %d has no\n"
383	>	"\tQuaternion Field (\"q\") specified.\n%s\n", index,
384	>	line.c_str());
385	>	painCave.isFatal = 1;
386	>	simError();
387	>	}
388	>	}
389		}
390	<
391	<	//read the box mat from the comment line
392	<
291	<	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();
298	<	}
299	<
300	<	parseCommentLine(read_buffer, info_->getSnapshotManager()->getCurrentSnapshot());
301	<
302	<	//parse dump lines
303	<
304	<	i = 0;
305	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
306	<
307	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
308	<	integrableObject = mol->nextIntegrableObject(ii)) {
390	>
391	>	for(int i = 0; i < size; ++i) {
392	>	switch(type[i]) {
393
394	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
395	<
396	<	if (eof_test == NULL) {
397	<	sprintf(painCave.errMsg,
398	<	"DumpReader Error: error in reading file %s\n"
399	<	"natoms  = %d; index = %d\n"
400	<	"error reading the line from the file.\n",
401	<	filename_.c_str(),
402	<	nTotObjs,
319	<	i);
320	<
321	<	painCave.isFatal = 1;
322	<	simError();
394	>	case 'p': {
395	>	Vector3d pos;
396	>	pos[0] = tokenizer.nextTokenAsDouble();
397	>	pos[1] = tokenizer.nextTokenAsDouble();
398	>	pos[2] = tokenizer.nextTokenAsDouble();
399	>	if (needPos_) {
400	>	integrableObject->setPos(pos);
401	>	}
402	>	break;
403		}
404	<
405	<	parseDumpLine(read_buffer, integrableObject);
406	<	i++;
404	>	case 'v' : {
405	>	Vector3d vel;
406	>	vel[0] = tokenizer.nextTokenAsDouble();
407	>	vel[1] = tokenizer.nextTokenAsDouble();
408	>	vel[2] = tokenizer.nextTokenAsDouble();
409	>	if (needVel_) {
410	>	integrableObject->setVel(vel);
411	>	}
412	>	break;
413	>	}
414	>
415	>	case 'q' : {
416	>	Quat4d q;
417	>	if (integrableObject->isDirectional()) {
418	>
419	>	q[0] = tokenizer.nextTokenAsDouble();
420	>	q[1] = tokenizer.nextTokenAsDouble();
421	>	q[2] = tokenizer.nextTokenAsDouble();
422	>	q[3] = tokenizer.nextTokenAsDouble();
423	>
424	>	RealType qlen = q.length();
425	>	if (qlen < OpenMD::epsilon) { //check quaternion is not equal to 0
426	>
427	>	sprintf(painCave.errMsg,
428	>	"DumpReader Error: initial quaternion error (q0^2 + q1^2 + q2^2 + q3^2) ~ 0\n");
429	>	painCave.isFatal = 1;
430	>	simError();
431	>
432	>	}
433	>
434	>	q.normalize();
435	>	if (needQuaternion_) {
436	>	integrableObject->setQ(q);
437	>	}
438	>	}
439	>	break;
440	>	}
441	>	case 'j' : {
442	>	Vector3d ji;
443	>	if (integrableObject->isDirectional()) {
444	>	ji[0] = tokenizer.nextTokenAsDouble();
445	>	ji[1] = tokenizer.nextTokenAsDouble();
446	>	ji[2] = tokenizer.nextTokenAsDouble();
447	>	if (needAngMom_) {
448	>	integrableObject->setJ(ji);
449	>	}
450	>	}
451	>	break;
452	>	}
453	>	case 'f': {
454	>
455	>	Vector3d force;
456	>	force[0] = tokenizer.nextTokenAsDouble();
457	>	force[1] = tokenizer.nextTokenAsDouble();
458	>	force[2] = tokenizer.nextTokenAsDouble();
459	>	integrableObject->setFrc(force);
460	>	break;
461	>	}
462	>	case 't' : {
463	>
464	>	Vector3d torque;
465	>	torque[0] = tokenizer.nextTokenAsDouble();
466	>	torque[1] = tokenizer.nextTokenAsDouble();
467	>	torque[2] = tokenizer.nextTokenAsDouble();
468	>	integrableObject->setTrq(torque);
469	>	break;
470	>	}
471	>	case 'u' : {
472	>
473	>	RealType particlePot;
474	>	particlePot = tokenizer.nextTokenAsDouble();
475	>	integrableObject->setParticlePot(particlePot);
476	>	break;
477	>	}
478	>	case 'c' : {
479	>
480	>	RealType flucQPos;
481	>	flucQPos = tokenizer.nextTokenAsDouble();
482	>	integrableObject->setFlucQPos(flucQPos);
483	>	break;
484	>	}
485	>	case 'w' : {
486	>
487	>	RealType flucQVel;
488	>	flucQVel = tokenizer.nextTokenAsDouble();
489	>	integrableObject->setFlucQVel(flucQVel);
490	>	break;
491	>	}
492	>	case 'g' : {
493	>
494	>	RealType flucQFrc;
495	>	flucQFrc = tokenizer.nextTokenAsDouble();
496	>	integrableObject->setFlucQFrc(flucQFrc);
497	>	break;
498	>	}
499	>	case 'e' : {
500	>
501	>	Vector3d eField;
502	>	eField[0] = tokenizer.nextTokenAsDouble();
503	>	eField[1] = tokenizer.nextTokenAsDouble();
504	>	eField[2] = tokenizer.nextTokenAsDouble();
505	>	integrableObject->setElectricField(eField);
506	>	break;
507	>	}
508	>	default: {
509	>	sprintf(painCave.errMsg,
510	>	"DumpReader Error: %s is an unrecognized type\n", type.c_str());
511	>	painCave.isFatal = 1;
512	>	simError();
513	>	break;
514	>	}
515	>
516		}
517		}
518	+
519	+	}
520	+
521	+
522	+	void DumpReader::parseSiteLine(const std::string& line) {
523	+
524	+	StringTokenizer tokenizer(line);
525	+	int nTokens;
526	+
527	+	nTokens = tokenizer.countTokens();
528	+
529	+	if (nTokens < 2) {
530	+	sprintf(painCave.errMsg,
531	+	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
532	+	painCave.isFatal = 1;
533	+	simError();
534	+	}
535	+
536	+	/**
537	+	* The first token is the global integrable object index.
538	+	*/
539	+
540	+	int index = tokenizer.nextTokenAsInt();
541	+	StuntDouble* integrableObject = info_->getIOIndexToIntegrableObject(index);
542	+	if (integrableObject == NULL) {
543	+	return;
544	+	}
545	+	StuntDouble* sd = integrableObject;
546	+
547	+	/**
548	+	* Test to see if the next token is an integer or not.  If not,
549	+	* we've got data on the integrable object itself.  If there is an
550	+	* integer, we're parsing data for a site on a rigid body.
551	+	*/
552	+
553	+	std::string indexTest = tokenizer.peekNextToken();
554	+	std::istringstream i(indexTest);
555	+	int siteIndex;
556	+	if (i >> siteIndex) {
557	+	// chew up this token and parse as an int:
558	+	siteIndex = tokenizer.nextTokenAsInt();
559	+	RigidBody* rb = static_cast<RigidBody*>(integrableObject);
560	+	sd = rb->getAtoms()[siteIndex];
561	+	}
562	+
563	+	/**
564	+	* The next token contains information on what follows.
565	+	*/
566	+	std::string type = tokenizer.nextToken();
567	+	int size = type.size();
568
569	<	// MPI Section of code..........
570	<
571	<	#else //IS_MPI
572	<
573	<	// first thing first, suspend fatalities.
574	<	int masterNode = 0;
575	<	int nCurObj;
576	<	painCave.isEventLoop = 1;
577	<
339	<	int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
340	<	int haveError;
341	<
342	<	MPI_Status istatus;
343	<	int nitems;
344	<
345	<	nTotObjs = info_->getNGlobalIntegrableObjects();
346	<	haveError = 0;
347	<
348	<	if (worldRank == masterNode) {
349	<	fsetpos(inFile_, framePos_[whichFrame]);
350	<
351	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
352	<
353	<	if (eof_test == NULL) {
354	<	sprintf(painCave.errMsg, "DumpReader Error: Error reading 1st line of %s \n ",
355	<	filename_.c_str());
356	<	painCave.isFatal = 1;
357	<	simError();
569	>	for(int i = 0; i < size; ++i) {
570	>	switch(type[i]) {
571	>
572	>	case 'u' : {
573	>
574	>	RealType particlePot;
575	>	particlePot = tokenizer.nextTokenAsDouble();
576	>	sd->setParticlePot(particlePot);
577	>	break;
578		}
579	<
360	<	nitems = atoi(read_buffer);
361	<
362	<	// Check to see that the number of integrable objects in the
363	<	// intial configuration file is the same as derived from the
364	<	// meta-data file.
365	<
366	<	if (nTotObjs != nitems) {
367	<	sprintf(painCave.errMsg,
368	<	"DumpReader Error. %s nIntegrable, %d, "
369	<	"does not match the meta-data file's nIntegrable, %d.\n",
370	<	filename_.c_str(),
371	<	nTotObjs,
372	<	info_->getNGlobalIntegrableObjects());
579	>	case 'c' : {
580
581	<	painCave.isFatal = 1;
582	<	simError();
581	>	RealType flucQPos;
582	>	flucQPos = tokenizer.nextTokenAsDouble();
583	>	sd->setFlucQPos(flucQPos);
584	>	break;
585		}
586	<
587	<	//read the boxMat from the comment line
588	<
589	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
590	<
591	<	if (eof_test == NULL) {
383	<	sprintf(painCave.errMsg, "DumpReader Error: error in reading commment in %s\n",
384	<	filename_.c_str());
385	<	painCave.isFatal = 1;
386	<	simError();
586	>	case 'w' : {
587	>
588	>	RealType flucQVel;
589	>	flucQVel = tokenizer.nextTokenAsDouble();
590	>	sd->setFlucQVel(flucQVel);
591	>	break;
592		}
593	<
389	<	//Every single processor will parse the comment line by itself
390	<	//By using this way, we might lose some efficiency, but if we want to add
391	<	//more parameters into comment line, we only need to modify function
392	<	//parseCommentLine
393	<
394	<	MPI_Bcast(read_buffer, maxBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
395	<	parseCommentLine(read_buffer, info_->getSnapshotManager()->getCurrentSnapshot());
396	<
397	<	for(i = 0; i < info_->getNGlobalMolecules(); i++) {
398	<	int which_node = info_->getMolToProc(i);
593	>	case 'g' : {
594
595	<	if (which_node == masterNode) {
596	<	//molecules belong to master node
597	<
598	<	mol = info_->getMoleculeByGlobalIndex(i);
404	<
405	<	if (mol == NULL) {
406	<	sprintf(painCave.errMsg, "DumpReader Error: Molecule not found on node %d!", worldRank);
407	<	painCave.isFatal = 1;
408	<	simError();
409	<	}
410	<
411	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
412	<	integrableObject = mol->nextIntegrableObject(ii)){
413	<
414	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
415	<
416	<	if (eof_test == NULL) {
417	<	sprintf(painCave.errMsg,
418	<	"DumpReader Error: error in reading file %s\n"
419	<	"natoms  = %d; index = %d\n"
420	<	"error reading the line from the file.\n",
421	<	filename_.c_str(),
422	<	nTotObjs,
423	<	i);
424	<
425	<	painCave.isFatal = 1;
426	<	simError();
427	<	}
428	<
429	<	parseDumpLine(read_buffer, integrableObject);
430	<	}
431	<	} else {
432	<	//molecule belongs to slave nodes
433	<
434	<	MPI_Recv(&nCurObj, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
435	<	MPI_COMM_WORLD, &istatus);
436	<
437	<	for(int j = 0; j < nCurObj; j++) {
438	<	eof_test = fgets(read_buffer, sizeof(read_buffer), inFile_);
439	<
440	<	if (eof_test == NULL) {
441	<	sprintf(painCave.errMsg,
442	<	"DumpReader Error: error in reading file %s\n"
443	<	"natoms  = %d; index = %d\n"
444	<	"error reading the line from the file.\n",
445	<	filename_.c_str(),
446	<	nTotObjs,
447	<	i);
448	<
449	<	painCave.isFatal = 1;
450	<	simError();
451	<	}
452	<
453	<	MPI_Send(read_buffer, maxBufferSize, MPI_CHAR, which_node,
454	<	TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD);
455	<	}
456	<	}
595	>	RealType flucQFrc;
596	>	flucQFrc = tokenizer.nextTokenAsDouble();
597	>	sd->setFlucQFrc(flucQFrc);
598	>	break;
599		}
600	<	} else {
459	<	//actions taken at slave nodes
460	<	MPI_Bcast(read_buffer, maxBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
461	<
462	<	/**@todo*/
463	<	parseCommentLine(read_buffer, info_->getSnapshotManager()->getCurrentSnapshot());
464	<
465	<	for(i = 0; i < info_->getNGlobalMolecules(); i++) {
466	<	int which_node = info_->getMolToProc(i);
600	>	case 'e' : {
601
602	<	if (which_node == worldRank) {
603	<	//molecule with global index i belongs to this processor
604	<
605	<	mol = info_->getMoleculeByGlobalIndex(i);
606	<	if (mol == NULL) {
607	<	sprintf(painCave.errMsg, "DumpReader Error: Molecule not found on node %d!", worldRank);
474	<	painCave.isFatal = 1;
475	<	simError();
476	<	}
477	<
478	<	nCurObj = mol->getNIntegrableObjects();
479	<
480	<	MPI_Send(&nCurObj, 1, MPI_INT, masterNode, TAKE_THIS_TAG_INT,
481	<	MPI_COMM_WORLD);
482	<
483	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
484	<	integrableObject = mol->nextIntegrableObject(ii)){
485	<
486	<	MPI_Recv(read_buffer, maxBufferSize, MPI_CHAR, masterNode,
487	<	TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus);
488	<
489	<	parseDumpLine(read_buffer, integrableObject);
490	<	}
491	<
492	<	}
493	<
602	>	Vector3d eField;
603	>	eField[0] = tokenizer.nextTokenAsDouble();
604	>	eField[1] = tokenizer.nextTokenAsDouble();
605	>	eField[2] = tokenizer.nextTokenAsDouble();
606	>	sd->setElectricField(eField);
607	>	break;
608		}
609	<
610	<	}
611	<
612	<	#endif
613	<
614	<	}
609	>	default: {
610	>	sprintf(painCave.errMsg,
611	>	"DumpReader Error: %s is an unrecognized type\n", type.c_str());
612	>	painCave.isFatal = 1;
613	>	simError();
614	>	break;
615	>	}
616	>	}
617	>	}
618	>	}
619
620	<	void DumpReader::parseDumpLine(char *line, StuntDouble *integrableObject) {
620	>
621	>	void  DumpReader::readStuntDoubles(std::istream& inputStream) {
622
623	<	Vector3d pos;  // position place holders
624	<	Vector3d vel;  // velocity placeholders
506	<	Quat4d q;    // the quaternions
507	<	Vector3d ji;   // angular velocity placeholders;
508	<	StringTokenizer tokenizer(line);
509	<	int nTokens;
623	>	inputStream.getline(buffer, bufferSize);
624	>	std::string line(buffer);
625
626	<	nTokens = tokenizer.countTokens();
627	<
628	<	if (nTokens < 14) {
629	<	sprintf(painCave.errMsg,
630	<	"DumpReader Error: Not enough Tokens.\n%s\n", line);
516	<	painCave.isFatal = 1;
517	<	simError();
626	>	if (line.find("<StuntDoubles>") == std::string::npos) {
627	>	sprintf(painCave.errMsg,
628	>	"DumpReader Error: Missing <StuntDoubles>\n");
629	>	painCave.isFatal = 1;
630	>	simError();
631		}
632	<
633	<	std::string name = tokenizer.nextToken();
634	<
522	<	if (name != integrableObject->getType()) {
632	>
633	>	while(inputStream.getline(buffer, bufferSize)) {
634	>	line = buffer;
635
636	<	sprintf(painCave.errMsg,
637	<	"DumpReader Error: Atom type [%s] in %s does not match Atom Type [%s] in .md file.\n",
638	<	name.c_str(), filename_.c_str(), integrableObject->getType().c_str());
639	<	painCave.isFatal = 1;
640	<	simError();
636	>	if(line.find("</StuntDoubles>") != std::string::npos) {
637	>	break;
638	>	}
639	>
640	>	parseDumpLine(line);
641		}
642	+
643	+	}
644	+
645	+	void  DumpReader::readSiteData(std::istream& inputStream) {
646	+
647	+	inputStream.getline(buffer, bufferSize);
648	+	std::string line(buffer);
649
650	<	pos[0] = tokenizer.nextTokenAsDouble();
651	<	pos[1] = tokenizer.nextTokenAsDouble();
652	<	pos[2] = tokenizer.nextTokenAsDouble();
534	<	if (needPos_) {
535	<	integrableObject->setPos(pos);
650	>	if (line.find("<SiteData>") == std::string::npos) {
651	>	// site data isn't required for a simulation, so skip
652	>	return;
653		}
654	<
655	<	vel[0] = tokenizer.nextTokenAsDouble();
656	<	vel[1] = tokenizer.nextTokenAsDouble();
540	<	vel[2] = tokenizer.nextTokenAsDouble();
541	<	if (needVel_) {
542	<	integrableObject->setVel(vel);
543	<	}
544	<
545	<	if (integrableObject->isDirectional()) {
654	>
655	>	while(inputStream.getline(buffer, bufferSize)) {
656	>	line = buffer;
657
658	<	q[0] = tokenizer.nextTokenAsDouble();
659	<	q[1] = tokenizer.nextTokenAsDouble();
549	<	q[2] = tokenizer.nextTokenAsDouble();
550	<	q[3] = tokenizer.nextTokenAsDouble();
551	<
552	<	double qlen = q.length();
553	<	if (qlen < oopse::epsilon) { //check quaternion is not equal to 0
554	<
555	<	sprintf(painCave.errMsg,
556	<	"DumpReader Error: initial quaternion error (q0^2 + q1^2 + q2^2 + q3^2 ~ 0).\n");
557	<	painCave.isFatal = 1;
558	<	simError();
559	<
560	<	}
561	<
562	<	q.normalize();
563	<	if (needQuaternion_) {
564	<	integrableObject->setQ(q);
658	>	if(line.find("</SiteData>") != std::string::npos) {
659	>	break;
660		}
661	<
662	<	ji[0] = tokenizer.nextTokenAsDouble();
568	<	ji[1] = tokenizer.nextTokenAsDouble();
569	<	ji[2] = tokenizer.nextTokenAsDouble();
570	<	if (needAngMom_) {
571	<	integrableObject->setJ(ji);
572	<	}
661	>
662	>	parseSiteLine(line);
663		}
574	–
575	–	}
664
665	<
666	<	void DumpReader::parseCommentLine(char* line, Snapshot* s) {
667	<	double currTime;
668	<	Mat3x3d hmat;
669	<	double chi;
670	<	double integralOfChiDt;
671	<	Mat3x3d eta;
672	<
673	<	StringTokenizer tokenizer(line);
674	<	int nTokens;
675	<
676	<	nTokens = tokenizer.countTokens();
677	<
590	<	//comment line should at least contain 10 tokens: current time(1 token) and  h-matrix(9 tokens)
591	<	if (nTokens < 10) {
592	<	sprintf(painCave.errMsg,
593	<	"DumpReader Error: Not enough tokens in comment line: %s", line);
594	<	painCave.isFatal = 1;
595	<	simError();
665	>	}
666	>
667	>	void DumpReader::readFrameProperties(std::istream& inputStream) {
668	>
669	>	Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
670	>	inputStream.getline(buffer, bufferSize);
671	>	std::string line(buffer);
672	>
673	>	if (line.find("<FrameData>") == std::string::npos) {
674	>	sprintf(painCave.errMsg,
675	>	"DumpReader Error: Missing <FrameData>\n");
676	>	painCave.isFatal = 1;
677	>	simError();
678		}
679	<
680	<	//read current time
681	<	currTime = tokenizer.nextTokenAsDouble();
600	<	s->setTime(currTime);
601	<
602	<	//read h-matrix
603	<	hmat(0, 0) = tokenizer.nextTokenAsDouble();
604	<	hmat(0, 1) = tokenizer.nextTokenAsDouble();
605	<	hmat(0, 2) = tokenizer.nextTokenAsDouble();
606	<	hmat(1, 0) = tokenizer.nextTokenAsDouble();
607	<	hmat(1, 1) = tokenizer.nextTokenAsDouble();
608	<	hmat(1, 2) = tokenizer.nextTokenAsDouble();
609	<	hmat(2, 0) = tokenizer.nextTokenAsDouble();
610	<	hmat(2, 1) = tokenizer.nextTokenAsDouble();
611	<	hmat(2, 2) = tokenizer.nextTokenAsDouble();
612	<	s->setHmat(hmat);
613	<
614	<	//read chi and integralOfChidt, they should apprear in pair
615	<	if (tokenizer.countTokens() >= 2) {
616	<	chi = tokenizer.nextTokenAsDouble();
617	<	integralOfChiDt = tokenizer.nextTokenAsDouble();
679	>
680	>	while(inputStream.getline(buffer, bufferSize)) {
681	>	line = buffer;
682
683	<	s->setChi(chi);
684	<	s->setIntegralOfChiDt(integralOfChiDt);
685	<	}
622	<
623	<	//read eta (eta is 3x3 matrix)
624	<	if (tokenizer.countTokens() >= 9) {
625	<	eta(0, 0) = tokenizer.nextTokenAsDouble();
626	<	eta(0, 1) = tokenizer.nextTokenAsDouble();
627	<	eta(0, 2) = tokenizer.nextTokenAsDouble();
628	<	eta(1, 0) = tokenizer.nextTokenAsDouble();
629	<	eta(1, 1) = tokenizer.nextTokenAsDouble();
630	<	eta(1, 2) = tokenizer.nextTokenAsDouble();
631	<	eta(2, 0) = tokenizer.nextTokenAsDouble();
632	<	eta(2, 1) = tokenizer.nextTokenAsDouble();
633	<	eta(2, 2) = tokenizer.nextTokenAsDouble();
683	>	if(line.find("</FrameData>") != std::string::npos) {
684	>	break;
685	>	}
686
687	<	s->setEta(eta);
687	>	StringTokenizer tokenizer(line, " ;\t\n\r{}:,");
688	>	if (!tokenizer.hasMoreTokens()) {
689	>	sprintf(painCave.errMsg,
690	>	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
691	>	painCave.isFatal = 1;
692	>	simError();
693	>	}
694	>
695	>	std::string propertyName = tokenizer.nextToken();
696	>	if (propertyName == "Time") {
697	>	RealType currTime = tokenizer.nextTokenAsDouble();
698	>	s->setTime(currTime);
699	>	} else if (propertyName == "Hmat"){
700	>	Mat3x3d hmat;
701	>	hmat(0, 0) = tokenizer.nextTokenAsDouble();
702	>	hmat(0, 1) = tokenizer.nextTokenAsDouble();
703	>	hmat(0, 2) = tokenizer.nextTokenAsDouble();
704	>	hmat(1, 0) = tokenizer.nextTokenAsDouble();
705	>	hmat(1, 1) = tokenizer.nextTokenAsDouble();
706	>	hmat(1, 2) = tokenizer.nextTokenAsDouble();
707	>	hmat(2, 0) = tokenizer.nextTokenAsDouble();
708	>	hmat(2, 1) = tokenizer.nextTokenAsDouble();
709	>	hmat(2, 2) = tokenizer.nextTokenAsDouble();
710	>	s->setHmat(hmat);
711	>	} else if (propertyName == "Thermostat") {
712	>	pair<RealType, RealType> thermostat;
713	>	thermostat.first = tokenizer.nextTokenAsDouble();
714	>	thermostat.second = tokenizer.nextTokenAsDouble();
715	>	s->setThermostat(thermostat);
716	>	} else if (propertyName == "Barostat") {
717	>	Mat3x3d eta;
718	>	eta(0, 0) = tokenizer.nextTokenAsDouble();
719	>	eta(0, 1) = tokenizer.nextTokenAsDouble();
720	>	eta(0, 2) = tokenizer.nextTokenAsDouble();
721	>	eta(1, 0) = tokenizer.nextTokenAsDouble();
722	>	eta(1, 1) = tokenizer.nextTokenAsDouble();
723	>	eta(1, 2) = tokenizer.nextTokenAsDouble();
724	>	eta(2, 0) = tokenizer.nextTokenAsDouble();
725	>	eta(2, 1) = tokenizer.nextTokenAsDouble();
726	>	eta(2, 2) = tokenizer.nextTokenAsDouble();
727	>	s->setBarostat(eta);
728	>	} else {
729	>	sprintf(painCave.errMsg,
730	>	"DumpReader Error: %s is an invalid property in <FrameData>\n", propertyName.c_str());
731	>	painCave.isFatal = 0;
732	>	simError();
733	>	}
734	>
735		}
736	<
638	<
736	>
737		}
738	<
739	<	}//end namespace oopse
738	>
739	>
740	>	}//end namespace OpenMD

Comparing:
trunk/src/io/DumpReader.cpp (property svn:keywords), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/io/DumpReader.cpp (property svn:keywords), Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC

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