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root/OpenMD/trunk/src/io/ZConsReader.cpp
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Comparing trunk/src/io/ZConsReader.cpp (file contents):
Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 1 | Line 1
1 < #include "ZConsReader.hpp"
2 < #include "simError.h"
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, 24107 (2008).          
39 > * [4]  Vardeman & Gezelter, in progress (2009).                        
40 > */
41 >
42 > #include "io/ZConsReader.hpp"
43 > #include "utils/simError.h"
44 > #include "utils/StringUtils.hpp"
45 > namespace OpenMD {
46  
47 < ZConsReader::ZConsReader(SimInfo* info)
5 <                   :istream(NULL){
47 >  ZConsReader::ZConsReader(SimInfo* info) : info_(info){
48  
49 <  GenericData* data;
50 <  StringData* filename;
9 <  this->info = info;
49 >    std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz";
50 >    istream_.open(zconsFileName_.c_str());
51  
52 < //retrieve output filename of z force
53 <  data = info->getProperty(ZCONSFILENAME_ID);
54 <  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 <        
52 >    if (!istream_){
53 >      std::cerr << "open " << zconsFileName_ << "error" << std::endl;
54 >      exit(1);
55      }
35 –    else{
36 –      zconsFileName = filename->getData();
37 –    }
38 –    
39 –  }
56  
57 <  istream = new ifstream(zconsFileName.c_str());
58 <
59 <  if (!istream){
60 <    cerr << "open " << filename << "error" << endl;
61 <    exit(1);
57 >    Globals* simParam = info_->getSimParams();
58 >    int nZconstraints = simParam->getNZconsStamps();
59 >    std::vector<ZConsStamp*> stamp = simParam->getZconsStamps();
60 >    for (int i = 0; i < nZconstraints; i++){
61 >      allZmols_.push_back(stamp[i]->getMolIndex());
62 >    }
63    }
47 –  
48 –  readHeader();  
49 – }
64  
65 < ZConsReader::ZConsReader(const string& filename){
66 <  istream = new ifstream(zconsFileName.c_str());
53 <
54 <  if (!istream){
55 <    cerr << "open " << filename << "error" << endl;
56 <    exit(1);
65 >  ZConsReader::~ZConsReader(){
66 >    istream_.close();
67    }
58 –  
59 –  readHeader();  
60 – }
68  
69 < ZConsReader::~ZConsReader(){
70 <  istream->close();
71 < }
69 >  void ZConsReader::readNextFrame(){
70 >    char line[MAXBUFFERSIZE];  
71 >    int nFixedZmol;
72 >    int sscanfCount;
73  
74 < int ZConsReader::getNumZMol(){
67 <  return nZMol;
68 < }
74 >    fixedZmolData_.clear();
75  
76 < vector<int> ZConsReader::getZConsIndex(){
77 <  return index;
78 < }
76 >    while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/');
77 >    sscanfCount = sscanf(line, "%lf", &curTime_);
78 >    if (sscanfCount != 1){
79 >      std::cerr << "ZConsReader Error : reading file error" << std::endl;
80 >      exit(1);
81 >    }
82  
83 < vector<double> ZConsReader::getZConsPos(){
84 <  return zconsPos;
85 < }
83 >    istream_.getline(line, MAXBUFFERSIZE);
84 >    sscanfCount = sscanf(line, "%d", &nFixedZmol);
85 >    if (sscanfCount != 1){
86 >      std::cerr << "ZConsReader Error : reading file error" << std::endl;
87 >      exit(1);
88 >    }
89  
90 < //double ZConsReader::getKRatio(){
91 < //  return kRatio;
92 < //}
93 <    
94 < double ZConsReader::getCurTime(){
95 <  return curTime;
96 < }
90 >    ZconsData data;
91 >    for(int i = 0; i < nFixedZmol; i++){
92 >      istream_.getline(line, MAXBUFFERSIZE);
93 >      sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos);
94 >      if (sscanfCount != 4){
95 >        std::cerr << "ZConsReader Error : reading file error" << std::endl;
96 >        exit(1);
97 >      }
98  
99 < 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);    
99 >      fixedZmolData_.push_back(data);
100      }
124 –    
125 –    index.push_back(zmolIndex);
126 –    zconsPos.push_back(zmolPos);
127 –  }
101  
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);
102    }
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 –  }
103  
104 <  for(int i = 0; i < nZMol; i++){
105 <    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;
104 >  bool ZConsReader::hasNextFrame(){
105 >    return istream_.peek() != EOF ? true : false;
106    }
107  
108   }
179 –
180 – bool ZConsReader::hasNextFrame(){
181 –  return istream->peek() != EOF ? true : false;
182 – }
183 –

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