ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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

Comparing:
trunk/src/io/StatWriter.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/io/StatWriter.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) 2005, 2010 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
#	Line 36 | Line 36
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).
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		#include "io/StatWriter.hpp"
47	+	#include "brains/Stats.hpp"
48		#include "utils/simError.h"
49
50	+	using namespace std;
51	+
52		namespace OpenMD {
49	–	StatsBitSet parseStatFileFormat(const std::string& format) {
50	–	StringTokenizer tokenizer(format, " ,;|\t\n\r");
51	–	StatsBitSet mask;
52	–	while(tokenizer.hasMoreTokens()) {
53	–	std::string token(tokenizer.nextToken());
54	–	toUpper(token);
55	–	Stats::StatsMapType::iterator i = Stats::statsMap.find(token);
56	–	if (i != Stats::statsMap.end()) {
57	–	mask.set(i->second);
58	–	} else {
59	–	sprintf( painCave.errMsg,
60	–	"%s is not a valid statFileFormat keyword.\n", token.c_str() );
61	–	painCave.isFatal = 0;
62	–	painCave.severity = OPENMD_ERROR;
63	–	simError();
64	–	}
65	–	}
66	–
67	–	return mask;
68	–	}
53
54	<	StatWriter::StatWriter( const std::string& filename, const StatsBitSet& mask) : mask_(mask){
55	<
54	>	StatWriter::StatWriter( const std::string& filename, Stats* stats) : stats_(stats){
55	>
56		#ifdef IS_MPI
57		if(worldRank == 0 ){
58		#endif // is_mpi
59	<
59	>
60		statfile_.open(filename.c_str(), std::ios::out | std::ios::trunc );
61
62		if( !statfile_ ){
#	Line 109 | Line 93 | namespace OpenMD {
93		#endif // is_mpi
94		}
95
96	+
97		void StatWriter::writeTitle() {
98
99	+	Stats::StatsBitSet mask = stats_->getStatsMask();
100
101		#ifdef IS_MPI
102		if(worldRank == 0 ){
#	Line 118 | Line 104 | namespace OpenMD {
104
105		//write title
106		statfile_ << "#";
107	<	for (int i =0; i < mask_.size(); ++i) {
108	<	if (mask_[i]) {
109	<	statfile_ << "\t" << Stats::getTitle(i) << "(" << Stats::getUnits(i) << ")";
107	>	for (int i = 0; i <mask.size(); ++i) {
108	>	if (mask[i]) {
109	>	statfile_ << "\t" << stats_->getTitle(i) <<
110	>	"(" << stats_->getUnits(i) << ")";
111		}
112		}
113		statfile_ << std::endl;
#	Line 130 | Line 117 | namespace OpenMD {
117		#endif // is_mpi
118		}
119
120	<	void StatWriter::writeStat(const Stats& s){
121	<
120	>	void StatWriter::writeStat() {
121	>
122		#ifdef IS_MPI
123		if(worldRank == 0 ){
124		#endif // is_mpi
125
126	+	Stats::StatsBitSet mask = stats_->getStatsMask();
127		statfile_.precision(8);
128	<	for (int i =0; i < mask_.size(); ++i) {
129	<	if (mask_[i]) {
130	<	statfile_ << "\t" << s[i];
131	<	}
128	>	for (int i = 0; i < mask.size(); ++i) {
129	>	if (mask[i]) {
130	>	if (stats_->getDataType(i) == "RealType")
131	>	writeReal(i);
132	>	else if (stats_->getDataType(i) == "Vector3d")
133	>	writeVector(i);
134	>	else if (stats_->getDataType(i) == "Mat3x3d")
135	>	writeMatrix(i);
136	>	else {
137	>	sprintf( painCave.errMsg,
138	>	"StatWriter found an unknown data type for: %s ",
139	>	stats_->getTitle(i).c_str());
140	>	painCave.isFatal = 1;
141	>	simError();
142	>	}
143	>	}
144		}
145	+
146		statfile_ << std::endl;
146	–
147		statfile_.flush();
148
149		#ifdef IS_MPI
150		}
151	+	errorCheckPoint();
152		#endif // is_mpi
153		}
154
155	+	void StatWriter::writeReal(int i) {
156	+
157	+	RealType s = stats_->getRealData(i);
158	+
159	+	if (! isinf(s) && ! isnan(s)) {
160	+	statfile_ << "\t" << s;
161	+	} else{
162	+	sprintf( painCave.errMsg,
163	+	"StatWriter detected a numerical error writing: %s ",
164	+	stats_->getTitle(i).c_str());
165	+	painCave.isFatal = 1;
166	+	simError();
167	+	}
168	+	}
169	+
170	+	void StatWriter::writeVector(int i) {
171	+
172	+	Vector3d s = stats_->getVectorData(i);
173	+	if (isinf(s[0]) || isnan(s[0]) ||
174	+	isinf(s[1]) || isnan(s[1]) ||
175	+	isinf(s[2]) || isnan(s[2]) ) {
176	+	sprintf( painCave.errMsg,
177	+	"StatWriter detected a numerical error writing: %s",
178	+	stats_->getTitle(i).c_str());
179	+	painCave.isFatal = 1;
180	+	simError();
181	+	} else {
182	+	statfile_ << "\t" << s[0] << "\t" << s[1] << "\t" << s[2];
183	+	}
184	+	}
185	+
186	+	void StatWriter::writeMatrix(int i) {
187	+
188	+	Mat3x3d s = stats_->getMatrixData(i);
189	+
190	+	for (unsigned int i = 0; i < 3; i++) {
191	+	for (unsigned int j = 0; j < 3; j++) {
192	+	if (isinf(s(i,j)) || isnan(s(i,j))) {
193	+	sprintf( painCave.errMsg,
194	+	"StatWriter detected a numerical error writing: %s",
195	+	stats_->getTitle(i).c_str());
196	+	painCave.isFatal = 1;
197	+	simError();
198	+	} else {
199	+	statfile_ << "\t" << s(i,j);
200	+	}
201	+	}
202	+	}
203	+	}
204		}

Comparing:
trunk/src/io/StatWriter.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/io/StatWriter.cpp (property svn:keywords), Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC

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

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines