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

Comparing:
trunk/src/io/ZConsReader.cpp (file contents), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/io/ZConsReader.cpp (file contents), Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

#	Line 1 | Line 1
1	+	/*
2	+	* Copyright (c) 2005 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. Redistributions of source code must retain the above copyright
10	+	*    notice, this list of conditions and the following disclaimer.
11	+	*
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.
16	+	*
17	+	* This software is provided "AS IS," without a warranty of any
18	+	* kind. All express or implied conditions, representations and
19	+	* warranties, including any implied warranty of merchantability,
20	+	* fitness for a particular purpose or non-infringement, are hereby
21	+	* excluded.  The University of Notre Dame and its licensors shall not
22	+	* be liable for any damages suffered by licensee as a result of
23	+	* using, modifying or distributing the software or its
24	+	* derivatives. In no event will the University of Notre Dame or its
25	+	* licensors be liable for any lost revenue, profit or data, or for
26	+	* direct, indirect, special, consequential, incidental or punitive
27	+	* damages, however caused and regardless of the theory of liability,
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, 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/ZConsReader.hpp"
44		#include "utils/simError.h"
45	+	#include "utils/StringUtils.hpp"
46	+	namespace OpenMD {
47
48	<	ZConsReader::ZConsReader(SimInfo* info)
5	<	:istream(NULL){
48	>	ZConsReader::ZConsReader(SimInfo* info) : info_(info){
49
50	<	GenericData* data;
51	<	StringData* filename;
9	<	this->info = info;
50	>	std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz";
51	>	istream_.open(zconsFileName_.c_str());
52
53	<	//retrieve output filename of z force
54	<	data = info->getProperty(ZCONSFILENAME_ID);
55	<	if(!data) {
14	<
15	<
16	<	sprintf( painCave.errMsg,
17	<	"ZConsReader error: If you use an ZConstraint\n"
18	<	" , you must set output filename of z-force.\n");
19	<	painCave.isFatal = 1;
20	<	simError();
21	<
22	<	}
23	<	else{
24	<
25	<	filename = dynamic_cast<StringData*>(data);
26	<
27	<	if(!filename){
28	<
29	<	sprintf( painCave.errMsg,
30	<	"ZConsReader error: Can not get property from SimInfo\n");
31	<	painCave.isFatal = 1;
32	<	simError();
33	<
53	>	if (!istream_){
54	>	std::cerr << "open " << zconsFileName_ << "error" << std::endl;
55	>	exit(1);
56		}
35	–	else{
36	–	zconsFileName = filename->getData();
37	–	}
38	–
39	–	}
57
58	<	istream = new ifstream(zconsFileName.c_str());
59	<
60	<	if (!istream){
61	<	cerr << "open " << filename << "error" << endl;
62	<	exit(1);
58	>	Globals* simParam = info_->getSimParams();
59	>	int nZconstraints = simParam->getNZconsStamps();
60	>	std::vector<ZConsStamp*> stamp = simParam->getZconsStamps();
61	>	for (int i = 0; i < nZconstraints; i++){
62	>	allZmols_.push_back(stamp[i]->getMolIndex());
63	>	}
64		}
47	–
48	–	readHeader();
49	–	}
65
66	<	ZConsReader::ZConsReader(const string& filename){
67	<	istream = new ifstream(zconsFileName.c_str());
53	<
54	<	if (!istream){
55	<	cerr << "open " << filename << "error" << endl;
56	<	exit(1);
66	>	ZConsReader::~ZConsReader(){
67	>	istream_.close();
68		}
58	–
59	–	readHeader();
60	–	}
69
70	<	ZConsReader::~ZConsReader(){
71	<	istream->close();
72	<	}
70	>	void ZConsReader::readNextFrame(){
71	>	char line[MAXBUFFERSIZE];
72	>	int nFixedZmol;
73	>	int sscanfCount;
74
75	<	int ZConsReader::getNumZMol(){
67	<	return nZMol;
68	<	}
75	>	fixedZmolData_.clear();
76
77	<	vector<int> ZConsReader::getZConsIndex(){
78	<	return index;
79	<	}
77	>	while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/');
78	>	sscanfCount = sscanf(line, "%lf", &curTime_);
79	>	if (sscanfCount != 1){
80	>	std::cerr << "ZConsReader Error : reading file error" << std::endl;
81	>	exit(1);
82	>	}
83
84	<	vector<double> ZConsReader::getZConsPos(){
85	<	return zconsPos;
86	<	}
84	>	istream_.getline(line, MAXBUFFERSIZE);
85	>	sscanfCount = sscanf(line, "%d", &nFixedZmol);
86	>	if (sscanfCount != 1){
87	>	std::cerr << "ZConsReader Error : reading file error" << std::endl;
88	>	exit(1);
89	>	}
90
91	<	//double ZConsReader::getKRatio(){
92	<	//  return kRatio;
93	<	//}
94	<
95	<	double ZConsReader::getCurTime(){
96	<	return curTime;
97	<	}
91	>	ZconsData data;
92	>	for(int i = 0; i < nFixedZmol; i++){
93	>	istream_.getline(line, MAXBUFFERSIZE);
94	>	sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos);
95	>	if (sscanfCount != 4){
96	>	std::cerr << "ZConsReader Error : reading file error" << std::endl;
97	>	exit(1);
98	>	}
99
100	<	vector<double> ZConsReader::getCurZPos(){
87	<	return curZPos;
88	<	}
89	<
90	<	vector<double> ZConsReader::getCurFZ(){
91	<	return curFZ;
92	<	}
93	<
94	<	void ZConsReader::readHeader(){
95	<	const int MAXBUFFERSIZE = 2000;
96	<	char line[MAXBUFFERSIZE];
97	<	int zmolIndex;
98	<	float zmolPos;
99	<	int sscanfCount;
100	<
101	<	istream->getline(line, MAXBUFFERSIZE);
102	<
103	<	cout << line << endl;
104	<	//skip the comment lines
105	<	while(line[0] == '#')
106	<	istream->getline(line, MAXBUFFERSIZE);
107	<
108	<	sscanfCount = sscanf(line, "%d", &nZMol);
109	<
110	<	if (sscanfCount != 1){
111	<	cerr << "ZConsReader Error : reading file error" << endl;
112	<	exit(1);
113	<	}
114	<
115	<	for(int i = 0 ; i < nZMol; i++){
116	<
117	<	istream->getline(line, MAXBUFFERSIZE);
118	<
119	<	sscanfCount = sscanf(line, "%d\t%f", &zmolIndex, &zmolPos);
120	<	if (sscanfCount != 2){
121	<	cerr << "ZConsReader Error : reading file error" << endl;
122	<	exit(1);
100	>	fixedZmolData_.push_back(data);
101		}
124	–
125	–	index.push_back(zmolIndex);
126	–	zconsPos.push_back(zmolPos);
127	–	}
102
129	–	curZPos.resize(nZMol);
130	–	curFZ.resize(nZMol);
131	–	}
132	–
133	–	void ZConsReader::readNextFrame(){
134	–	const int MAXBUFFERSIZE = 2000;
135	–	char line[MAXBUFFERSIZE];
136	–	int tempNZMol;
137	–	int sscanfCount;
138	–	int tempIndex;
139	–	float tempCurTime;
140	–	float tempFZ;
141	–	float tempCurZPos;
142	–	float tempZconsPos;
143	–
144	–	istream->getline(line, MAXBUFFERSIZE);
145	–	sscanfCount = sscanf(line, "%f", &tempCurTime);
146	–	if (sscanfCount != 1){
147	–	cerr << "ZConsReader Error : reading file error" << endl;
148	–	exit(1);
103		}
150	–	curTime = tempCurTime;
151	–
152	–	istream->getline(line, MAXBUFFERSIZE);
153	–	sscanfCount = sscanf(line, "%d", &tempNZMol);
154	–	if (sscanfCount != 1){
155	–	cerr << "ZConsReader Error : reading file error" << endl;
156	–	exit(1);
157	–	}
158	–
159	–	if (tempNZMol != nZMol){
160	–	cerr << "ZConsReader Error: reading file error" << endl;
161	–	exit(1);
162	–	}
104
105	<	for(int i = 0; i < nZMol; i++){
106	<	istream->getline(line, MAXBUFFERSIZE);
166	<	sscanfCount = sscanf(line, "%d\t%f\t%f\t%f", &tempIndex, &tempFZ, &tempCurZPos,&tempZconsPos);
167	<	if (sscanfCount != 4){
168	<	cerr << "ZConsReader Error : reading file error" << endl;
169	<	exit(1);
170	<	}
171	<
172	<	index[i] = tempIndex;
173	<	curFZ[i] = tempFZ;
174	<	curZPos[i]= tempCurZPos;
175	<	zconsPos[i] = tempZconsPos;
105	>	bool ZConsReader::hasNextFrame(){
106	>	return istream_.peek() != EOF ? true : false;
107		}
108
109		}
179	–
180	–	bool ZConsReader::hasNextFrame(){
181	–	return istream->peek() != EOF ? true : false;
182	–	}
183	–

Comparing:
trunk/src/io/ZConsReader.cpp (property svn:keywords), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/io/ZConsReader.cpp (property svn:keywords), Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

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